@MOLECULE BindingDB_14390 64 67 0 0 0 SMALL NO_CHARGES @ATOM 1 C 3.3320 66.2519 84.5850 C 2 C 4.2122 67.1663 83.9753 C 3 C 3.7425 68.0770 83.0138 C 4 C 2.3822 68.0841 82.6409 C 5 C 1.4970 67.1786 83.2590 C 6 C 1.9600 66.2571 84.2247 C 7 O 3.8552 65.2711 85.3889 O 8 C 4.4905 65.7126 86.6059 C 9 C 5.8020 64.9242 86.7877 C 10 O 2.5522 68.8205 80.0245 O 11 O 0.2975 68.9011 81.0276 O 12 S 1.8214 69.1692 81.3956 S 13 C 3.2369 71.4621 81.2488 C 14 C 3.6641 72.6386 82.1607 C 15 C 1.3596 72.8262 83.0231 C 16 C 0.9364 71.6071 82.1603 C 17 N 2.0650 70.8060 81.7624 N 18 N 2.5132 73.5558 82.4147 N 19 C 2.9126 74.7527 83.2034 C 20 C 1.0502 65.3323 84.7711 C 21 C -0.1233 64.5029 86.6497 C 22 N 0.4333 64.4276 83.9567 N 23 N 0.7596 65.3404 86.1059 N 24 O -0.3107 64.5490 87.8560 O 25 C -0.7701 63.5700 85.8425 C 26 C -0.4536 63.5456 84.4896 C 27 C -1.1790 62.5020 83.9349 C 28 N -1.8933 61.9526 84.9373 N 29 N -1.6707 62.5878 86.0532 N 30 C -2.3030 62.2618 87.2878 C 31 C -1.1529 62.0292 82.5362 C 32 C -2.5357 62.1003 81.8402 C 33 C -3.0883 63.5343 81.6966 C 34 H 5.2034 67.1492 84.2078 H 35 H 4.4057 68.7178 82.5745 H 36 H 0.5043 67.1857 83.0006 H 37 H 4.7262 66.7822 86.5928 H 38 H 3.8250 65.5122 87.4503 H 39 H 5.5849 63.8622 86.9213 H 40 H 6.3509 65.2877 87.6616 H 41 H 6.4372 65.0431 85.9047 H 42 H 3.0181 71.8427 80.2470 H 43 H 4.0844 70.7745 81.1726 H 44 H 4.0448 72.2377 83.1057 H 45 H 4.4761 73.1786 81.6661 H 46 H 0.5018 73.5002 83.1081 H 47 H 1.6181 72.4780 84.0287 H 48 H 0.2215 71.0167 82.7409 H 49 H 0.4273 71.9659 81.2601 H 50 H 2.1998 73.8956 81.5011 H 51 H 2.0691 75.4389 83.2999 H 52 H 3.7171 75.2892 82.6971 H 53 H 3.2532 74.4725 84.2026 H 54 H 1.1965 65.9898 86.6744 H 55 H -1.5477 62.0482 88.0445 H 56 H -2.9466 61.3867 87.1842 H 57 H -2.9136 63.1023 87.6203 H 58 H -0.4334 62.6175 81.9605 H 59 H -0.8058 60.9923 82.5324 H 60 H -2.4375 61.6743 80.8362 H 61 H -3.2587 61.4896 82.3888 H 62 H -3.3083 63.9645 82.6785 H 63 H -4.0123 63.5085 81.1155 H 64 H -2.3666 64.1718 81.1819 H @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 12 1 8 5 6 1 9 6 20 1 10 7 8 1 11 8 9 1 12 10 12 2 13 11 12 2 14 12 17 1 15 13 14 1 16 13 17 1 17 14 18 1 18 15 16 1 19 15 18 1 20 16 17 1 21 18 19 1 22 20 22 2 23 20 23 1 24 21 23 1 25 21 24 2 26 21 25 1 27 22 26 1 28 25 26 2 29 25 29 1 30 26 27 1 31 27 28 2 32 27 31 1 33 28 29 1 34 29 30 1 35 31 32 1 36 32 33 1 37 2 34 1 38 3 35 1 39 5 36 1 40 8 37 1 41 8 38 1 42 9 39 1 43 9 40 1 44 9 41 1 45 13 42 1 46 13 43 1 47 14 44 1 48 14 45 1 49 15 46 1 50 15 47 1 51 16 48 1 52 16 49 1 53 18 50 1 54 19 51 1 55 19 52 1 56 19 53 1 57 23 54 1 58 30 55 1 59 30 56 1 60 30 57 1 61 31 58 1 62 31 59 1 63 32 60 1 64 32 61 1 65 33 62 1 66 33 63 1 67 33 64 1 @PROPERTY_DATA Total_Score | 9.9204 Crash | -1.1702 Polar | 2.9485 FragIndex | 1 FragRMSD | 0.810 @MOLECULE BindingDB_50261154 66 69 0 0 0 SMALL NO_CHARGES @ATOM 1 N 0.8623 65.3443 86.1086 N 2 C 1.3315 65.3160 84.8271 C 3 N 1.0089 64.2583 84.0174 N 4 C 0.1155 64.3779 86.6105 C 5 C -0.2283 63.2808 85.8155 C 6 C 0.2471 63.2374 84.4979 C 7 C -0.1534 62.0086 83.9886 C 8 N -0.8538 61.3920 84.9609 N 9 N -0.9086 62.1360 86.0303 N 10 C 0.1151 61.3473 82.7028 C 11 C 0.7090 62.2131 81.5619 C 12 C -1.5946 61.7453 87.2199 C 13 O -0.1852 64.4204 87.7973 O 14 C 2.1718 66.3202 84.3140 C 15 C 3.5556 66.3129 84.6150 C 16 C 4.3800 67.2384 83.9339 C 17 C 3.8415 68.1718 83.0201 C 18 C 2.4605 68.1906 82.7425 C 19 C 1.6238 67.2837 83.4270 C 20 O 4.1602 65.3411 85.3524 O 21 C 4.2455 65.5015 86.7869 C 22 C 5.4646 64.6995 87.3141 C 23 S 1.8145 69.3296 81.5957 S 24 N 2.3543 70.8705 81.9791 N 25 O 2.3576 68.9479 80.1569 O 26 O 0.2246 69.3502 81.4892 O 27 C 3.4233 71.4976 81.2656 C 28 C 1.2649 61.3380 80.4144 C 29 C 3.7898 72.8776 81.8878 C 30 N 2.7333 73.8439 82.0341 N 31 C 1.4879 73.7023 81.5570 C 32 C 0.5293 73.3059 82.5104 C 33 C -0.7628 72.9592 82.1025 C 34 C -1.1552 73.1409 80.7590 C 35 C -0.2139 73.5851 79.8109 C 36 C 1.1200 73.8129 80.1862 C 37 H 1.1225 66.0842 86.6688 H 38 H 0.7995 60.5038 82.8922 H 39 H -0.8281 60.9241 82.3538 H 40 H -0.0652 62.8695 81.1734 H 41 H 1.5313 62.8329 81.9593 H 42 H -0.8817 61.6954 88.0383 H 43 H -2.0578 60.7660 87.1020 H 44 H -2.3716 62.4742 87.4478 H 45 H 5.3997 67.2459 84.0979 H 46 H 4.4835 68.8033 82.5114 H 47 H 0.6222 67.2840 83.2349 H 48 H 4.3533 66.5802 87.1188 H 49 H 3.3414 65.1190 87.2500 H 50 H 5.4899 63.6916 86.8397 H 51 H 5.4215 64.5610 88.4037 H 52 H 6.3937 65.2216 87.0600 H 53 H 2.1183 71.2340 82.8522 H 54 H 4.3065 70.8417 81.3145 H 55 H 3.1596 71.6172 80.2117 H 56 H 2.1386 60.7871 80.7597 H 57 H 1.5494 61.9515 79.5653 H 58 H 0.5008 60.6335 80.0988 H 59 H 4.1503 72.6394 82.8811 H 60 H 4.6227 73.3142 81.3179 H 61 H 2.8597 74.5169 82.7620 H 62 H 0.8182 73.1567 83.4767 H 63 H -1.4010 72.5735 82.7915 H 64 H -2.1208 72.9344 80.4988 H 65 H -0.5278 73.7300 78.8360 H 66 H 1.8007 74.1177 79.4677 H @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 2 14 1 5 3 6 1 6 4 5 1 7 4 13 2 8 5 6 2 9 5 9 1 10 6 7 1 11 7 8 2 12 7 10 1 13 8 9 1 14 9 12 1 15 10 11 1 16 11 28 1 17 14 15 2 18 14 19 1 19 15 16 1 20 15 20 1 21 16 17 2 22 17 18 1 23 18 19 2 24 18 23 1 25 20 21 1 26 21 22 1 27 23 24 1 28 23 25 2 29 23 26 2 30 24 27 1 31 27 29 1 32 29 30 1 33 30 31 1 34 31 32 2 35 31 36 1 36 32 33 1 37 33 34 2 38 34 35 1 39 35 36 2 40 1 37 1 41 10 38 1 42 10 39 1 43 11 40 1 44 11 41 1 45 12 42 1 46 12 43 1 47 12 44 1 48 16 45 1 49 17 46 1 50 19 47 1 51 21 48 1 52 21 49 1 53 22 50 1 54 22 51 1 55 22 52 1 56 24 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 29 60 1 64 30 61 1 65 32 62 1 66 33 63 1 67 34 64 1 68 35 65 1 69 36 66 1 @PROPERTY_DATA Total_Score | 9.8622 Crash | -1.4387 Polar | 3.0203 FragIndex | 1 FragRMSD | 0.582 @MOLECULE BindingDB_50261156 62 64 0 0 0 SMALL NO_CHARGES @ATOM 1 N 0.9229 65.1569 86.1710 N 2 C 1.1714 65.1862 84.8173 C 3 N 0.5649 64.2661 84.0150 N 4 C 0.0585 64.2998 86.7169 C 5 C -0.6046 63.3867 85.9181 C 6 C -0.2814 63.3672 84.5695 C 7 C -1.0040 62.3330 84.0015 C 8 N -1.7460 61.7950 84.9845 N 9 N -1.5276 62.4213 86.1020 N 10 C -0.9779 61.9393 82.5875 C 11 C -2.2254 62.4260 81.7780 C 12 C -2.1739 62.1041 87.3293 C 13 O -0.1142 64.3422 87.9259 O 14 C 2.0184 66.1639 84.2470 C 15 C 3.3952 66.2490 84.5743 C 16 C 4.2015 67.2215 83.9391 C 17 C 3.6438 68.1016 82.9875 C 18 C 2.2883 67.9922 82.6282 C 19 C 1.4867 67.0368 83.2695 C 20 O 3.9412 65.2931 85.3909 O 21 C 4.8026 65.7517 86.4491 C 22 C 5.1011 64.5482 87.3646 C 23 S 1.6247 68.9683 81.3574 S 24 N 1.7040 70.6296 81.6297 N 25 O 2.5104 68.7372 80.0586 O 26 O 0.1574 68.5633 80.8887 O 27 C 0.8647 71.2906 82.5745 C 28 C -2.8899 63.7180 82.2862 C 29 C 1.1104 72.8186 82.5669 C 30 N 2.3678 73.2380 83.2480 N 31 C 3.6758 72.9886 82.5734 C 32 C 3.6563 73.2182 81.1199 C 33 O 3.4161 72.2219 80.2398 O 34 O 3.9393 74.4473 80.6337 O 35 H 1.3770 65.8111 86.7466 H 36 H -0.0732 62.3581 82.1268 H 37 H -0.8973 60.8464 82.5147 H 38 H -1.8787 62.5954 80.7411 H 39 H -2.9701 61.6140 81.7387 H 40 H -1.4132 61.8086 88.0686 H 41 H -2.8925 61.2781 87.2035 H 42 H -2.7217 62.9832 87.7053 H 43 H 5.1915 67.2839 84.1593 H 44 H 4.2539 68.7817 82.5285 H 45 H 0.4867 66.9751 83.0265 H 46 H 5.7405 66.1300 86.0285 H 47 H 4.3407 66.5394 87.0471 H 48 H 4.1680 64.1926 87.8193 H 49 H 5.7920 64.8475 88.1585 H 50 H 5.5496 63.7407 86.7780 H 51 H 2.4594 71.1074 81.2725 H 52 H -0.1780 71.0956 82.3219 H 53 H 1.0587 70.8931 83.5739 H 54 H -3.3887 63.5315 83.2366 H 55 H -3.6206 64.0585 81.5614 H 56 H -2.1337 64.4956 82.4107 H 57 H 1.0984 73.2114 81.5423 H 58 H 0.2933 73.2933 83.1163 H 59 H 2.3011 74.2581 83.4207 H 60 H 2.3942 72.7591 84.1657 H 61 H 4.4102 73.6715 83.0106 H 62 H 4.0143 71.9634 82.8059 H @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 2 14 1 5 3 6 1 6 4 5 1 7 4 13 2 8 5 6 2 9 5 9 1 10 6 7 1 11 7 8 2 12 7 10 1 13 8 9 1 14 9 12 1 15 10 11 1 16 11 28 1 17 14 15 2 18 14 19 1 19 15 16 1 20 15 20 1 21 16 17 2 22 17 18 1 23 18 19 2 24 18 23 1 25 20 21 1 26 21 22 1 27 23 24 1 28 23 25 2 29 23 26 2 30 24 27 1 31 27 29 1 32 29 30 1 33 30 31 1 34 31 32 1 35 32 33 1 36 32 34 2 37 1 35 1 38 10 36 1 39 10 37 1 40 11 38 1 41 11 39 1 42 12 40 1 43 12 41 1 44 12 42 1 45 16 43 1 46 17 44 1 47 19 45 1 48 21 46 1 49 21 47 1 50 22 48 1 51 22 49 1 52 22 50 1 53 24 51 1 54 27 52 1 55 27 53 1 56 28 54 1 57 28 55 1 58 28 56 1 59 29 57 1 60 29 58 1 61 30 59 1 62 30 60 1 63 31 61 1 64 31 62 1 @PROPERTY_DATA Total_Score | 9.6277 Crash | -1.4660 Polar | 4.8521 FragIndex | 1 FragRMSD | 0.461 @MOLECULE BindingDB_50261158 107 112 0 0 0 SMALL NO_CHARGES @ATOM 1 N 0.7657 65.2692 86.1149 N 2 C 0.8113 65.4770 84.7628 C 3 N -0.1042 64.8425 83.9735 N 4 C -0.1260 64.4613 86.6935 C 5 C -1.0511 63.7820 85.9034 C 6 C -1.0156 63.9998 84.5322 C 7 C -2.0151 63.2063 83.9841 C 8 N -2.6085 62.5615 85.0067 N 9 N -2.0436 62.8928 86.1334 N 10 C -2.3823 63.0869 82.5576 C 11 C -1.2863 62.3809 81.7146 C 12 C -2.4320 62.3539 87.3952 C 13 O -0.1049 64.3373 87.9091 O 14 C 1.7915 66.3173 84.1687 C 15 C 3.1629 66.2496 84.5417 C 16 C 4.1040 67.0227 83.8201 C 17 C 3.6941 67.9236 82.8329 C 18 C 2.3330 68.0544 82.5021 C 19 C 1.3981 67.2212 83.1532 C 20 O 3.5604 65.3690 85.5275 O 21 C 4.5195 65.8299 86.5053 C 22 C 4.5449 64.8654 87.7037 C 23 S 1.8466 69.2627 81.3376 S 24 N 2.0013 70.8589 81.8624 N 25 O 2.6165 69.1167 79.9549 O 26 O 0.3012 69.0852 81.0023 O 27 C 3.0253 71.2592 82.7715 C 28 C -1.5537 62.4672 80.1944 C 29 C 3.1579 72.7872 83.0375 C 30 N 2.9617 73.6819 81.9155 N 31 C 1.6426 73.9712 81.3881 C 32 C 0.4467 73.9206 82.3800 C 33 O -0.7838 74.2190 81.7310 O 34 S 4.2977 74.2840 81.0481 S 35 C 4.9001 73.4824 79.6109 C 36 O 4.0377 75.8260 80.7410 O 37 O 5.5441 74.4479 82.0238 O 38 C 5.2417 74.2138 78.4502 C 39 C 5.7384 73.5732 77.2871 C 40 C 5.8765 72.1596 77.2865 C 41 C 5.5916 71.4350 78.4669 C 42 C 5.1078 72.0878 79.6149 C 43 O 6.3991 71.5135 76.1865 O 44 C 5.6247 70.4460 75.6006 C 45 C 5.3617 70.7273 74.1110 C 46 C 6.1400 74.3501 76.1732 C 47 N 5.6278 74.1038 74.9359 N 48 C 7.4992 76.0848 75.2954 C 49 N 7.0637 75.3479 76.3214 N 50 O 8.3515 76.9349 75.4967 O 51 C 6.9834 75.8661 74.0226 C 52 C 6.0297 74.8655 73.8771 C 53 C 5.6671 74.8745 72.5372 C 54 N 6.4099 75.8250 71.9356 N 55 N 7.1871 76.4104 72.8036 N 56 C 4.6924 73.9884 71.8735 C 57 C 3.2518 74.1446 72.4345 C 58 C 2.3109 72.9966 72.0003 C 59 C 8.0992 77.4566 72.4655 C 60 H 1.4011 65.7372 86.6803 H 61 H -3.3096 62.5145 82.4722 H 62 H -2.5710 64.0909 82.1697 H 63 H -0.3102 62.8324 81.9117 H 64 H -1.2347 61.3269 82.0020 H 65 H -1.5874 61.8262 87.8418 H 66 H -3.2611 61.6496 87.2898 H 67 H -2.7465 63.1567 88.0633 H 68 H 5.1034 66.9316 84.0099 H 69 H 4.3987 68.4958 82.3612 H 70 H 0.4107 67.2939 82.9029 H 71 H 5.5138 65.8495 86.0585 H 72 H 4.2764 66.8340 86.8668 H 73 H 3.5716 64.8447 88.1975 H 74 H 5.2984 65.1956 88.4229 H 75 H 4.7975 63.8580 87.3698 H 76 H 1.2126 71.4159 81.7838 H 77 H 2.8184 70.7713 83.7305 H 78 H 3.9793 70.8839 82.4162 H 79 H -2.5269 62.0371 79.9490 H 80 H -0.7813 61.9175 79.6513 H 81 H -1.5312 63.5100 79.8695 H 82 H 2.4646 73.0593 83.8424 H 83 H 4.1451 72.9398 83.4730 H 84 H 1.6236 74.9814 80.9738 H 85 H 1.4562 73.2813 80.5631 H 86 H 0.3517 72.9327 82.8307 H 87 H 0.5990 74.6464 83.1774 H 88 H -0.6678 75.1229 81.3705 H 89 H 5.1269 75.2320 78.4502 H 90 H 5.7417 70.4234 78.4981 H 91 H 4.9171 71.5417 80.4452 H 92 H 6.2118 69.5324 75.6872 H 93 H 4.6610 70.2824 76.0920 H 94 H 4.7188 71.6006 74.0178 H 95 H 4.8597 69.8723 73.6532 H 96 H 6.2982 70.9118 73.5782 H 97 H 7.4366 75.5141 77.2025 H 98 H 4.6752 74.2036 70.8026 H 99 H 5.0353 72.9611 71.9984 H 100 H 3.2631 74.1621 73.5264 H 101 H 2.8297 75.0937 72.0884 H 102 H 2.2557 72.9341 70.9101 H 103 H 1.3048 73.1718 72.3940 H 104 H 2.6751 72.0436 72.3939 H 105 H 7.8602 78.3532 73.0364 H 106 H 8.0411 77.6990 71.4036 H 107 H 9.1217 77.1525 72.6917 H @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 2 14 1 5 3 6 1 6 4 5 1 7 4 13 2 8 5 6 2 9 5 9 1 10 6 7 1 11 7 8 2 12 7 10 1 13 8 9 1 14 9 12 1 15 10 11 1 16 11 28 1 17 14 15 2 18 14 19 1 19 15 16 1 20 15 20 1 21 16 17 2 22 17 18 1 23 18 19 2 24 18 23 1 25 20 21 1 26 21 22 1 27 23 24 1 28 23 25 2 29 23 26 2 30 24 27 1 31 27 29 1 32 29 30 1 33 30 31 1 34 30 34 1 35 31 32 1 36 32 33 1 37 34 35 1 38 34 36 2 39 34 37 2 40 35 38 2 41 35 42 1 42 38 39 1 43 39 40 2 44 39 46 1 45 40 41 1 46 40 43 1 47 41 42 2 48 43 44 1 49 44 45 1 50 46 47 2 51 46 49 1 52 47 52 1 53 48 49 1 54 48 50 2 55 48 51 1 56 51 52 2 57 51 55 1 58 52 53 1 59 53 54 2 60 53 56 1 61 54 55 1 62 55 59 1 63 56 57 1 64 57 58 1 65 1 60 1 66 10 61 1 67 10 62 1 68 11 63 1 69 11 64 1 70 12 65 1 71 12 66 1 72 12 67 1 73 16 68 1 74 17 69 1 75 19 70 1 76 21 71 1 77 21 72 1 78 22 73 1 79 22 74 1 80 22 75 1 81 24 76 1 82 27 77 1 83 27 78 1 84 28 79 1 85 28 80 1 86 28 81 1 87 29 82 1 88 29 83 1 89 31 84 1 90 31 85 1 91 32 86 1 92 32 87 1 93 33 88 1 94 38 89 1 95 41 90 1 96 42 91 1 97 44 92 1 98 44 93 1 99 45 94 1 100 45 95 1 101 45 96 1 102 49 97 1 103 56 98 1 104 56 99 1 105 57 100 1 106 57 101 1 107 58 102 1 108 58 103 1 109 58 104 1 110 59 105 1 111 59 106 1 112 59 107 1 @PROPERTY_DATA Total_Score | 8.4086 Crash | -2.1096 Polar | 2.1802 FragIndex | 1 FragRMSD | 0.723 @MOLECULE BindingDB_50261574 74 78 0 0 0 SMALL NO_CHARGES @ATOM 1 N 0.8158 65.3348 86.1122 N 2 C 1.3050 65.2470 84.8337 C 3 N 1.0339 64.1586 84.0612 N 4 C 0.0727 64.3627 86.6473 C 5 C -0.2087 63.2214 85.8954 C 6 C 0.2779 63.1601 84.5895 C 7 C -0.0932 61.9227 84.0834 C 8 N -0.7722 61.2979 85.0668 N 9 N -0.8479 62.0518 86.1219 N 10 C 0.1948 61.2981 82.7707 C 11 C 0.7566 62.2531 81.6776 C 12 C -1.4862 61.6493 87.3351 C 13 O -0.2961 64.4787 87.8055 O 14 C 2.1553 66.2438 84.3209 C 15 C 3.5522 66.2127 84.5740 C 16 C 4.3829 67.1709 83.9657 C 17 C 3.8475 68.1379 83.0972 C 18 C 2.4700 68.1400 82.7950 C 19 C 1.6253 67.2089 83.4327 C 20 O 4.1855 65.2018 85.2581 O 21 C 4.2272 65.3233 86.6942 C 22 C 5.4919 64.6177 87.2269 C 23 S 1.8608 69.2217 81.5689 S 24 N 2.1430 70.8684 81.8426 N 25 O 2.5024 68.8441 80.1591 O 26 O 0.3183 68.9707 81.2575 O 27 C 3.3655 71.4669 81.3684 C 28 C 3.7148 72.7585 82.1545 C 29 N 2.5778 73.6552 82.1728 N 30 C 1.2529 73.0989 82.3896 C 31 C 1.2482 71.5807 82.7145 C 32 C 1.2262 61.5119 80.3972 C 33 C 2.7629 75.0108 82.1103 C 34 C 3.6313 75.6475 83.0425 C 35 C 3.7864 77.0403 83.0647 C 36 C 3.0809 77.8407 82.1480 C 37 C 2.2416 77.2395 81.1982 C 38 C 2.0954 75.8398 81.1600 C 39 O 1.3603 75.3132 80.1291 O 40 C 2.1779 74.6752 79.1184 C 41 H 1.0220 66.1275 86.6553 H 42 H 0.9131 60.4869 82.9263 H 43 H -0.7337 60.8639 82.3963 H 44 H -0.0137 62.9794 81.3900 H 45 H 1.6114 62.8004 82.0909 H 46 H -0.7644 61.6405 88.1536 H 47 H -1.9074 60.6451 87.2405 H 48 H -2.2961 62.3368 87.5828 H 49 H 5.3951 67.1405 84.1278 H 50 H 4.4871 68.8052 82.6592 H 51 H 0.6190 67.2210 83.2227 H 52 H 4.2460 66.3604 87.0440 H 53 H 3.3455 64.8216 87.1033 H 54 H 5.5430 63.5908 86.8528 H 55 H 5.4696 64.5941 88.3221 H 56 H 6.3911 65.1541 86.9083 H 57 H 4.2092 70.7684 81.4624 H 58 H 3.2390 71.7192 80.3102 H 59 H 3.9871 72.4951 83.1840 H 60 H 4.5947 73.2097 81.6825 H 61 H 0.7720 73.6238 83.2209 H 62 H 0.6380 73.2376 81.5027 H 63 H 0.2188 71.2200 82.6397 H 64 H 1.5828 71.4345 83.7475 H 65 H 2.0922 60.8765 80.6193 H 66 H 1.5217 62.2383 79.6285 H 67 H 0.4188 60.8900 79.9933 H 68 H 4.1259 75.1003 83.7560 H 69 H 4.4012 77.4816 83.7497 H 70 H 3.1877 78.8550 82.1592 H 71 H 1.7552 77.8145 80.5085 H 72 H 2.8878 75.3842 78.6721 H 73 H 1.5261 74.2888 78.3274 H 74 H 2.7323 73.8268 79.5345 H @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 2 14 1 5 3 6 1 6 4 5 1 7 4 13 2 8 5 6 2 9 5 9 1 10 6 7 1 11 7 8 2 12 7 10 1 13 8 9 1 14 9 12 1 15 10 11 1 16 11 32 1 17 14 15 2 18 14 19 1 19 15 16 1 20 15 20 1 21 16 17 2 22 17 18 1 23 18 19 2 24 18 23 1 25 20 21 1 26 21 22 1 27 23 24 1 28 23 25 2 29 23 26 2 30 24 27 1 31 24 31 1 32 27 28 1 33 28 29 1 34 29 30 1 35 29 33 1 36 30 31 1 37 33 34 2 38 33 38 1 39 34 35 1 40 35 36 2 41 36 37 1 42 37 38 2 43 38 39 1 44 39 40 1 45 1 41 1 46 10 42 1 47 10 43 1 48 11 44 1 49 11 45 1 50 12 46 1 51 12 47 1 52 12 48 1 53 16 49 1 54 17 50 1 55 19 51 1 56 21 52 1 57 21 53 1 58 22 54 1 59 22 55 1 60 22 56 1 61 27 57 1 62 27 58 1 63 28 59 1 64 28 60 1 65 30 61 1 66 30 62 1 67 31 63 1 68 31 64 1 69 32 65 1 70 32 66 1 71 32 67 1 72 34 68 1 73 35 69 1 74 36 70 1 75 37 71 1 76 40 72 1 77 40 73 1 78 40 74 1 @PROPERTY_DATA Total_Score | 10.4765 Crash | -1.1961 Polar | 2.8183 FragIndex | 1 FragRMSD | 0.647 @MOLECULE BindingDB_50261602 70 74 0 0 0 SMALL NO_CHARGES @ATOM 1 N 0.7216 65.2424 86.2747 N 2 C 0.8034 65.4577 84.9281 C 3 N -0.0911 64.8413 84.1076 N 4 C -0.1916 64.4451 86.8331 C 5 C -1.1366 63.8217 86.0170 C 6 C -1.0397 64.0366 84.6457 C 7 C -2.1389 63.3886 84.0735 C 8 N -2.8396 62.8433 85.0693 N 9 N -2.2417 63.0845 86.2342 N 10 C -2.5550 63.4298 82.6558 C 11 C -2.8798 62.0638 81.9472 C 12 C -2.8277 62.6464 87.4531 C 13 O -0.1749 64.3023 88.0423 O 14 C 1.8013 66.2917 84.3860 C 15 C 3.1642 66.1319 84.7526 C 16 C 4.1444 66.9116 84.1067 C 17 C 3.7756 67.9123 83.1822 C 18 C 2.4221 68.1105 82.8556 C 19 C 1.4424 67.2859 83.4470 C 20 O 3.4989 65.1618 85.6667 O 21 C 4.4412 65.4969 86.7047 C 22 C 4.1849 64.6068 87.9355 C 23 S 1.9799 69.3810 81.7459 S 24 N 2.1377 70.9148 82.4557 N 25 O 2.8891 69.3030 80.4381 O 26 O 0.5078 69.1351 81.2011 O 27 C 3.4221 71.5305 82.5677 C 28 C 3.6393 72.5293 81.4018 C 29 N 2.4712 73.1863 80.8131 N 30 C 1.1462 72.8025 81.3060 C 31 C 1.0441 71.8301 82.5101 C 32 C -2.6345 60.7639 82.7451 C 33 C 2.6192 74.0670 79.7413 C 34 C 1.4703 74.6167 79.0788 C 35 C 1.5532 75.4763 77.9720 C 36 C 2.8030 75.8450 77.4611 C 37 C 3.9615 75.3492 78.0711 C 38 C 3.8761 74.4860 79.1800 C 39 F 5.0451 74.1128 79.6301 F 40 H 1.3459 65.6950 86.8613 H 41 H -3.4492 64.0605 82.6268 H 42 H -1.7876 63.9457 82.0693 H 43 H -3.9310 62.0752 81.6432 H 44 H -2.2851 62.0008 81.0287 H 45 H -2.9091 61.5550 87.4590 H 46 H -3.8272 63.0787 87.5468 H 47 H -2.2431 62.9520 88.3233 H 48 H 5.1328 66.7820 84.3155 H 49 H 4.5089 68.4708 82.7479 H 50 H 0.4602 67.4217 83.2009 H 51 H 5.4448 65.3030 86.3290 H 52 H 4.3817 66.5453 87.0272 H 53 H 3.2503 64.8906 88.4181 H 54 H 5.0024 64.7154 88.6478 H 55 H 4.1205 63.5645 87.6305 H 56 H 3.4745 72.0708 83.5178 H 57 H 4.2317 70.8000 82.5814 H 58 H 4.3181 73.2912 81.7889 H 59 H 4.1435 71.9729 80.6077 H 60 H 0.5958 73.7047 81.5909 H 61 H 0.6107 72.3232 80.4803 H 62 H 0.0774 71.3203 82.5151 H 63 H 1.0945 72.3993 83.4452 H 64 H -2.8841 59.8719 82.1365 H 65 H -1.5923 60.6835 83.0376 H 66 H -3.2682 60.7402 83.6323 H 67 H 0.5251 74.3886 79.3839 H 68 H 0.7010 75.8355 77.5337 H 69 H 2.8677 76.4678 76.6552 H 70 H 4.8732 75.6264 77.6931 H @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 2 14 1 5 3 6 1 6 4 5 1 7 4 13 2 8 5 6 2 9 5 9 1 10 6 7 1 11 7 8 2 12 7 10 1 13 8 9 1 14 9 12 1 15 10 11 1 16 11 32 1 17 14 15 2 18 14 19 1 19 15 16 1 20 15 20 1 21 16 17 2 22 17 18 1 23 18 19 2 24 18 23 1 25 20 21 1 26 21 22 1 27 23 24 1 28 23 25 2 29 23 26 2 30 24 27 1 31 24 31 1 32 27 28 1 33 28 29 1 34 29 30 1 35 29 33 1 36 30 31 1 37 33 34 2 38 33 38 1 39 34 35 1 40 35 36 2 41 36 37 1 42 37 38 2 43 38 39 1 44 1 40 1 45 10 41 1 46 10 42 1 47 11 43 1 48 11 44 1 49 12 45 1 50 12 46 1 51 12 47 1 52 16 48 1 53 17 49 1 54 19 50 1 55 21 51 1 56 21 52 1 57 22 53 1 58 22 54 1 59 22 55 1 60 27 56 1 61 27 57 1 62 28 58 1 63 28 59 1 64 30 60 1 65 30 61 1 66 31 62 1 67 31 63 1 68 32 64 1 69 32 65 1 70 32 66 1 71 34 67 1 72 35 68 1 73 36 69 1 74 37 70 1 @PROPERTY_DATA Total_Score | 10.5450 Crash | -1.7821 Polar | 2.1891 FragIndex | 1 FragRMSD | 1.091 @MOLECULE BindingDB_50261603 70 74 0 0 0 SMALL NO_CHARGES @ATOM 1 N 0.7501 65.4098 86.1185 N 2 C 1.3321 65.3022 84.8878 C 3 N 1.0445 64.2434 84.0964 N 4 C -0.1106 64.4960 86.5711 C 5 C -0.4435 63.4055 85.7714 C 6 C 0.1691 63.2911 84.5312 C 7 C -0.2841 62.1007 83.9741 C 8 N -1.1403 61.5654 84.8669 N 9 N -1.2510 62.3344 85.9130 N 10 C 0.1273 61.4121 82.7264 C 11 C 0.6767 62.3065 81.5827 C 12 C -2.0998 62.0601 87.0273 C 13 O -0.5575 64.6241 87.7020 O 14 C 2.2175 66.2790 84.4079 C 15 C 3.6057 66.1989 84.6807 C 16 C 4.4815 67.1122 84.0500 C 17 C 3.9839 68.1086 83.1977 C 18 C 2.6033 68.1956 82.9413 C 19 C 1.7204 67.2815 83.5514 C 20 O 4.0845 65.1939 85.4837 O 21 C 4.8093 65.6353 86.6516 C 22 C 5.1149 64.4266 87.5499 C 23 S 2.0188 69.4113 81.8526 S 24 N 2.7704 70.9009 82.1599 N 25 O 2.3226 68.8834 80.3784 O 26 O 0.4368 69.5641 81.8767 O 27 C 3.5651 71.5664 81.1622 C 28 C 3.2079 73.0837 81.0626 C 29 N 1.7671 73.2692 81.3090 N 30 C 1.3400 72.7636 82.6274 C 31 C 2.2877 71.7010 83.2564 C 32 C 1.2374 61.4781 80.4044 C 33 C 0.8659 73.7724 80.3688 C 34 C 1.2658 74.2520 79.0847 C 35 C 0.3520 74.6402 78.0889 C 36 C -1.0224 74.5835 78.3342 C 37 C -1.4741 74.1823 79.6001 C 38 C -0.5517 73.8119 80.5922 C 39 F -1.8785 74.9025 77.3979 F 40 H 0.9728 66.1629 86.6865 H 41 H 0.8860 60.6709 82.9953 H 42 H -0.7432 60.8727 82.3424 H 43 H -0.1151 62.9662 81.2163 H 44 H 1.4901 62.9252 81.9635 H 45 H -1.5057 61.9949 87.9403 H 46 H -2.6349 61.1151 86.8946 H 47 H -2.8353 62.8609 87.1359 H 48 H 5.4908 67.0436 84.2033 H 49 H 4.6430 68.7573 82.7526 H 50 H 0.7172 67.3399 83.3574 H 51 H 5.7567 66.0958 86.3544 H 52 H 4.2331 66.3626 87.2304 H 53 H 4.1862 63.9875 87.9212 H 54 H 5.7199 64.7401 88.4032 H 55 H 5.6657 63.6739 86.9842 H 56 H 4.6228 71.4543 81.4176 H 57 H 3.4205 71.1237 80.1752 H 58 H 3.7579 73.6357 81.8303 H 59 H 3.6193 73.4361 80.1266 H 60 H 1.2023 73.6045 83.3139 H 61 H 0.4091 72.2115 82.5721 H 62 H 1.7655 71.1094 84.0155 H 63 H 3.1240 72.2026 83.7523 H 64 H 2.0988 60.8941 80.7343 H 65 H 1.5579 62.1404 79.5987 H 66 H 0.4773 60.7989 80.0146 H 67 H 2.2331 74.3333 78.8001 H 68 H 0.6995 74.9470 77.1752 H 69 H -2.4748 74.1602 79.8026 H 70 H -0.9842 73.5697 81.4765 H @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 2 14 1 5 3 6 1 6 4 5 1 7 4 13 2 8 5 6 2 9 5 9 1 10 6 7 1 11 7 8 2 12 7 10 1 13 8 9 1 14 9 12 1 15 10 11 1 16 11 32 1 17 14 15 2 18 14 19 1 19 15 16 1 20 15 20 1 21 16 17 2 22 17 18 1 23 18 19 2 24 18 23 1 25 20 21 1 26 21 22 1 27 23 24 1 28 23 25 2 29 23 26 2 30 24 27 1 31 24 31 1 32 27 28 1 33 28 29 1 34 29 30 1 35 29 33 1 36 30 31 1 37 33 34 2 38 33 38 1 39 34 35 1 40 35 36 2 41 36 37 1 42 36 39 1 43 37 38 2 44 1 40 1 45 10 41 1 46 10 42 1 47 11 43 1 48 11 44 1 49 12 45 1 50 12 46 1 51 12 47 1 52 16 48 1 53 17 49 1 54 19 50 1 55 21 51 1 56 21 52 1 57 22 53 1 58 22 54 1 59 22 55 1 60 27 56 1 61 27 57 1 62 28 58 1 63 28 59 1 64 30 60 1 65 30 61 1 66 31 62 1 67 31 63 1 68 32 64 1 69 32 65 1 70 32 66 1 71 34 67 1 72 35 68 1 73 37 69 1 74 38 70 1 @PROPERTY_DATA Total_Score | 10.8543 Crash | -1.4385 Polar | 2.8261 FragIndex | 1 FragRMSD | 1.088 @MOLECULE BindingDB_50261647 70 74 0 0 0 SMALL NO_CHARGES @ATOM 1 N 0.8073 65.3674 86.1298 N 2 C 1.2463 65.3215 84.8382 C 3 N 0.9818 64.2342 84.0580 N 4 C 0.0918 64.3778 86.6596 C 5 C -0.2009 63.2472 85.8868 C 6 C 0.2670 63.2009 84.5743 C 7 C -0.0909 61.9558 84.0644 C 8 N -0.7566 61.3181 85.0513 N 9 N -0.8308 62.0742 86.1097 N 10 C 0.2103 61.3333 82.7552 C 11 C 0.8057 62.2501 81.6454 C 12 C -1.4568 61.6796 87.3326 C 13 O -0.2514 64.4563 87.8308 O 14 C 2.1023 66.3109 84.3409 C 15 C 3.4885 66.2629 84.6436 C 16 C 4.3486 67.1867 84.0178 C 17 C 3.8483 68.1392 83.1074 C 18 C 2.4722 68.1699 82.7905 C 19 C 1.5998 67.2553 83.4189 C 20 O 3.9931 65.2561 85.4295 O 21 C 4.7983 65.6600 86.5567 C 22 C 5.0614 64.4321 87.4512 C 23 S 1.8903 69.2721 81.5722 S 24 N 2.1638 70.9089 81.8778 N 25 O 2.5781 68.8978 80.1801 O 26 O 0.3479 69.0209 81.2386 O 27 C 1.2708 71.6243 82.7581 C 28 C 1.2534 73.1341 82.3765 C 29 N 2.5886 73.7084 82.1759 N 30 C 3.7334 72.8152 82.2205 C 31 C 3.4117 71.5103 81.4488 C 32 C 1.2752 61.4716 80.3953 C 33 C 2.7764 75.0385 81.9572 C 34 C 2.3581 75.6578 80.7478 C 35 C 2.6233 77.0062 80.4827 C 36 C 3.2413 77.8156 81.4633 C 37 C 3.6473 77.2387 82.6828 C 38 C 3.4226 75.8752 82.9253 C 39 Cl 4.3907 78.1948 83.8744 Cl 40 H 1.0210 66.1376 86.6823 H 41 H 0.9107 60.5073 82.9357 H 42 H -0.7223 60.9092 82.3786 H 43 H 0.0552 62.9941 81.3422 H 44 H 1.6735 62.7765 82.0577 H 45 H -0.7421 61.7150 88.1537 H 46 H -1.8437 60.6654 87.2610 H 47 H -2.2793 62.3505 87.5653 H 48 H 5.3576 67.1504 84.2011 H 49 H 4.4972 68.7736 82.6437 H 50 H 0.5998 67.2752 83.1970 H 51 H 5.7599 66.0572 86.2232 H 52 H 4.2917 66.4273 87.1511 H 53 H 4.1223 64.0680 87.8795 H 54 H 5.7365 64.6912 88.2628 H 55 H 5.5135 63.6351 86.8573 H 56 H 0.2499 71.2296 82.7233 H 57 H 1.6369 71.5149 83.7795 H 58 H 0.6471 73.2316 81.4671 H 59 H 0.7440 73.6744 83.1831 H 60 H 4.6297 73.2559 81.7699 H 61 H 3.9635 72.5701 83.2636 H 62 H 4.2431 70.8194 81.5792 H 63 H 3.3361 71.7375 80.3763 H 64 H 2.1607 60.8765 80.6339 H 65 H 1.5116 62.1752 79.5937 H 66 H 0.4876 60.8096 80.0379 H 67 H 1.9141 75.0944 80.0189 H 68 H 2.3400 77.4153 79.5943 H 69 H 3.3968 78.8082 81.2733 H 70 H 3.7160 75.4752 83.8213 H @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 2 14 1 5 3 6 1 6 4 5 1 7 4 13 2 8 5 6 2 9 5 9 1 10 6 7 1 11 7 8 2 12 7 10 1 13 8 9 1 14 9 12 1 15 10 11 1 16 11 32 1 17 14 15 2 18 14 19 1 19 15 16 1 20 15 20 1 21 16 17 2 22 17 18 1 23 18 19 2 24 18 23 1 25 20 21 1 26 21 22 1 27 23 24 1 28 23 25 2 29 23 26 2 30 24 27 1 31 24 31 1 32 27 28 1 33 28 29 1 34 29 30 1 35 29 33 1 36 30 31 1 37 33 34 2 38 33 38 1 39 34 35 1 40 35 36 2 41 36 37 1 42 37 38 2 43 37 39 1 44 1 40 1 45 10 41 1 46 10 42 1 47 11 43 1 48 11 44 1 49 12 45 1 50 12 46 1 51 12 47 1 52 16 48 1 53 17 49 1 54 19 50 1 55 21 51 1 56 21 52 1 57 22 53 1 58 22 54 1 59 22 55 1 60 27 56 1 61 27 57 1 62 28 58 1 63 28 59 1 64 30 60 1 65 30 61 1 66 31 62 1 67 31 63 1 68 32 64 1 69 32 65 1 70 32 66 1 71 34 67 1 72 35 68 1 73 36 69 1 74 38 70 1 @PROPERTY_DATA Total_Score | 10.0949 Crash | -1.0423 Polar | 2.8765 FragIndex | 1 FragRMSD | 0.639 @MOLECULE BindingDB_50261648 70 74 0 0 0 SMALL NO_CHARGES @ATOM 1 N 0.6183 65.3736 86.1576 N 2 C 1.0213 65.2678 84.8551 C 3 N 0.5429 64.2518 84.0766 N 4 C -0.2634 64.5338 86.7021 C 5 C -0.7775 63.4896 85.9394 C 6 C -0.3381 63.3662 84.6255 C 7 C -0.9382 62.2175 84.1233 C 8 N -1.7168 61.7263 85.1010 N 9 N -1.6334 62.4745 86.1634 N 10 C -0.7766 61.5819 82.7963 C 11 C 0.6122 60.9224 82.5741 C 12 C -2.3292 62.1876 87.3760 C 13 O -0.5860 64.6962 87.8704 O 14 C 1.9471 66.1803 84.3093 C 15 C 3.3222 66.1160 84.6327 C 16 C 4.2296 66.9737 83.9812 C 17 C 3.7752 67.9164 83.0479 C 18 C 2.4056 67.9982 82.7263 C 19 C 1.4973 67.1290 83.3589 C 20 O 3.8217 65.1420 85.4546 O 21 C 4.3988 65.5913 86.6963 C 22 C 5.7175 64.8426 86.9223 C 23 S 1.8801 69.1410 81.5182 S 24 N 2.3649 70.7275 81.8476 N 25 O 2.4648 68.6713 80.1160 O 26 O 0.3070 69.0944 81.2939 O 27 C 2.0452 71.2652 83.1491 C 28 C 2.6667 72.6679 83.3831 C 29 N 2.5281 73.4969 82.1996 N 30 C 3.0752 72.9174 80.9731 C 31 C 3.3497 71.3841 81.0261 C 32 C 1.6267 61.8045 81.8120 C 33 C 1.9213 74.7364 82.1966 C 34 C 0.6314 74.9596 82.7620 C 35 C 0.0035 76.2182 82.7343 C 36 C 0.6487 77.3168 82.1382 C 37 C 1.9193 77.1375 81.5660 C 38 C 2.5327 75.8718 81.5899 C 39 Cl -0.1065 78.8280 82.0939 Cl 40 H 0.9658 66.1003 86.6999 H 41 H -1.5324 60.7964 82.7057 H 42 H -0.9824 62.3202 82.0178 H 43 H 1.0571 60.6398 83.5331 H 44 H 0.4703 60.0082 81.9937 H 45 H -1.6026 62.0476 88.1783 H 46 H -2.9239 61.2762 87.2818 H 47 H -2.9980 63.0128 87.6328 H 48 H 5.2308 66.8993 84.1692 H 49 H 4.4569 68.5283 82.5887 H 50 H 0.4997 67.1849 83.1266 H 51 H 4.6099 66.6677 86.7153 H 52 H 3.7047 65.3650 87.5130 H 53 H 5.5401 63.7660 86.9730 H 54 H 6.1831 65.1689 87.8547 H 55 H 6.4004 65.0462 86.1000 H 56 H 0.9587 71.3403 83.2502 H 57 H 2.4140 70.5963 83.9300 H 58 H 2.2625 73.0855 84.3011 H 59 H 3.7367 72.5418 83.5737 H 60 H 2.3517 73.0712 80.1677 H 61 H 4.0032 73.4294 80.7035 H 62 H 4.3353 71.2068 81.4649 H 63 H 3.3716 70.9952 80.0030 H 64 H 1.1882 62.1529 80.8739 H 65 H 2.5247 61.2202 81.5745 H 66 H 1.9163 62.6729 82.4151 H 67 H 0.0848 74.1916 83.1488 H 68 H -0.9303 76.3271 83.1356 H 69 H 2.4017 77.9280 81.1310 H 70 H 3.4643 75.8027 81.1740 H @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 2 14 1 5 3 6 1 6 4 5 1 7 4 13 2 8 5 6 2 9 5 9 1 10 6 7 1 11 7 8 2 12 7 10 1 13 8 9 1 14 9 12 1 15 10 11 1 16 11 32 1 17 14 15 2 18 14 19 1 19 15 16 1 20 15 20 1 21 16 17 2 22 17 18 1 23 18 19 2 24 18 23 1 25 20 21 1 26 21 22 1 27 23 24 1 28 23 25 2 29 23 26 2 30 24 27 1 31 24 31 1 32 27 28 1 33 28 29 1 34 29 30 1 35 29 33 1 36 30 31 1 37 33 34 2 38 33 38 1 39 34 35 1 40 35 36 2 41 36 37 1 42 36 39 1 43 37 38 2 44 1 40 1 45 10 41 1 46 10 42 1 47 11 43 1 48 11 44 1 49 12 45 1 50 12 46 1 51 12 47 1 52 16 48 1 53 17 49 1 54 19 50 1 55 21 51 1 56 21 52 1 57 22 53 1 58 22 54 1 59 22 55 1 60 27 56 1 61 27 57 1 62 28 58 1 63 28 59 1 64 30 60 1 65 30 61 1 66 31 62 1 67 31 63 1 68 32 64 1 69 32 65 1 70 32 66 1 71 34 67 1 72 35 68 1 73 37 69 1 74 38 70 1 @PROPERTY_DATA Total_Score | 10.5357 Crash | -1.7160 Polar | 2.9837 FragIndex | 1 FragRMSD | 0.734 @MOLECULE BindingDB_50261650 76 81 0 0 0 SMALL NO_CHARGES @ATOM 1 N 0.9009 65.1820 86.2401 N 2 C 0.9840 65.2957 84.8777 C 3 N 0.0918 64.6267 84.0861 N 4 C -0.0436 64.4496 86.8371 C 5 C -0.9861 63.7800 86.0579 C 6 C -0.8742 63.8758 84.6743 C 7 C -1.8960 63.1123 84.1421 C 8 N -2.5896 62.6077 85.1830 N 9 N -2.0621 63.0039 86.3087 N 10 C -2.0977 62.8122 82.7102 C 11 C -2.1129 64.0694 81.7864 C 12 C -2.5451 62.6240 87.5960 C 13 O -0.0597 64.3834 88.0573 O 14 C 1.9191 66.1730 84.2749 C 15 C 3.2911 66.1909 84.6450 C 16 C 4.1788 67.0800 83.9898 C 17 C 3.6987 67.9759 83.0127 C 18 C 2.3372 67.9649 82.6392 C 19 C 1.4637 67.0552 83.2665 C 20 O 3.7654 65.2652 85.5482 O 21 C 4.6754 65.7572 86.5567 C 22 C 5.0521 64.6001 87.5078 C 23 S 1.7466 69.0629 81.4176 S 24 N 1.9798 70.6872 81.8278 N 25 O 2.6123 68.7161 80.1269 O 26 O 0.2230 68.8041 81.0339 O 27 C 1.7758 71.6860 80.8063 C 28 C 2.5320 72.9989 81.1440 C 29 N 2.3313 73.3529 82.5001 N 30 C 2.6049 72.3773 83.4905 C 31 C 1.8035 71.0881 83.1994 C 32 C -1.3140 63.8610 80.4768 C 33 C 1.9850 74.5659 82.8622 C 34 C 0.6797 74.9266 82.7871 C 35 C 0.2378 76.1285 83.2593 C 36 C 1.0888 77.0107 83.8205 C 37 C 2.9243 75.4600 83.4328 C 38 C 2.4517 76.7140 83.9274 C 39 C 3.3566 77.6258 84.5196 C 40 C 4.7198 77.3015 84.6270 C 41 C 5.1921 76.0690 84.1463 C 42 C 4.3048 75.1601 83.5476 C 43 H 1.5284 65.6763 86.7943 H 44 H -1.2867 62.1348 82.4215 H 45 H -3.0318 62.2599 82.5859 H 46 H -3.1494 64.3214 81.5353 H 47 H -1.6784 64.9334 82.3021 H 48 H -1.7718 62.0500 88.1110 H 49 H -3.4476 62.0130 87.5212 H 50 H -2.7752 63.5172 88.1820 H 51 H 5.1797 67.0677 84.2223 H 52 H 4.3543 68.6320 82.5744 H 53 H 0.4727 67.0600 83.0056 H 54 H 5.5890 66.1344 86.0829 H 55 H 4.2234 66.5626 87.1515 H 56 H 4.1603 64.2330 88.0339 H 57 H 5.7812 64.9513 88.2473 H 58 H 5.4985 63.7745 86.9390 H 59 H 2.1266 71.3386 79.8315 H 60 H 0.7052 71.8947 80.7272 H 61 H 3.6021 72.8360 80.9760 H 62 H 2.2119 73.7826 80.4515 H 63 H 3.6713 72.1353 83.4733 H 64 H 2.3620 72.7079 84.5075 H 65 H 0.7380 71.2664 83.3785 H 66 H 2.1428 70.3187 83.8952 H 67 H -0.2666 63.6451 80.7070 H 68 H -1.3451 64.7730 79.8716 H 69 H -1.7333 63.0347 79.8980 H 70 H 0.0075 74.2929 82.4113 H 71 H -0.7275 76.3532 83.2018 H 72 H 0.7353 77.8776 84.1603 H 73 H 3.0327 78.5242 84.8804 H 74 H 5.3736 77.9615 85.0561 H 75 H 6.1831 75.8298 84.2300 H 76 H 4.6808 74.2734 83.2009 H @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 2 14 1 5 3 6 1 6 4 5 1 7 4 13 2 8 5 6 2 9 5 9 1 10 6 7 1 11 7 8 2 12 7 10 1 13 8 9 1 14 9 12 1 15 10 11 1 16 11 32 1 17 14 15 2 18 14 19 1 19 15 16 1 20 15 20 1 21 16 17 2 22 17 18 1 23 18 19 2 24 18 23 1 25 20 21 1 26 21 22 1 27 23 24 1 28 23 25 2 29 23 26 2 30 24 27 1 31 24 31 1 32 27 28 1 33 28 29 1 34 29 30 1 35 29 33 1 36 30 31 1 37 33 34 2 38 33 37 1 39 34 35 1 40 35 36 2 41 36 38 1 42 37 38 1 43 37 42 2 44 38 39 2 45 39 40 1 46 40 41 2 47 41 42 1 48 1 43 1 49 10 44 1 50 10 45 1 51 11 46 1 52 11 47 1 53 12 48 1 54 12 49 1 55 12 50 1 56 16 51 1 57 17 52 1 58 19 53 1 59 21 54 1 60 21 55 1 61 22 56 1 62 22 57 1 63 22 58 1 64 27 59 1 65 27 60 1 66 28 61 1 67 28 62 1 68 30 63 1 69 30 64 1 70 31 65 1 71 31 66 1 72 32 67 1 73 32 68 1 74 32 69 1 75 34 70 1 76 35 71 1 77 36 72 1 78 39 73 1 79 40 74 1 80 41 75 1 81 42 76 1 @PROPERTY_DATA Total_Score | 9.7438 Crash | -2.3640 Polar | 2.2690 FragIndex | 1 FragRMSD | 0.701 @MOLECULE BindingDB_50261652 77 81 0 0 0 SMALL NO_CHARGES @ATOM 1 N 0.7358 65.4084 86.0876 N 2 C 1.2815 65.3069 84.8376 C 3 N 0.9757 64.2564 84.0410 N 4 C -0.1110 64.4882 86.5566 C 5 C -0.4547 63.3990 85.7595 C 6 C 0.1167 63.2977 84.4951 C 7 C -0.3184 62.0947 83.9571 C 8 N -1.1303 61.5420 84.8788 N 9 N -1.2343 62.3074 85.9281 N 10 C 0.0538 61.4043 82.6997 C 11 C 0.7247 62.2678 81.5983 C 12 C -2.0391 62.0011 87.0621 C 13 O -0.5066 64.5965 87.7050 O 14 C 2.1833 66.2707 84.3579 C 15 C 3.5705 66.1445 84.6113 C 16 C 4.4664 67.0293 83.9764 C 17 C 3.9891 68.0660 83.1607 C 18 C 2.6061 68.2104 82.9294 C 19 C 1.7013 67.3051 83.5278 C 20 O 4.0350 65.1456 85.4336 O 21 C 4.8069 65.6044 86.5638 C 22 C 5.0737 64.4298 87.5156 C 23 S 2.0622 69.4994 81.9053 S 24 N 2.7382 70.9649 82.4304 N 25 O 2.5048 69.1669 80.4106 O 26 O 0.4739 69.5802 81.8313 O 27 C 1.9800 71.8017 83.3200 C 28 C 1.2457 72.8845 82.4883 C 29 N 2.1865 73.6180 81.5868 N 30 C 3.0123 72.6590 80.7558 C 31 C 3.7412 71.6322 81.6494 C 32 C 1.2418 61.4272 80.4095 C 33 C 1.6642 74.8073 80.8001 C 34 C 1.0500 74.6031 79.3712 C 35 C -0.4308 74.1488 79.3734 C 36 C -1.3193 75.1565 80.1476 C 37 C -0.7939 75.4278 81.5783 C 38 C 0.7289 75.7690 81.6201 C 39 H 0.9825 66.1554 86.6519 H 40 H 0.7289 60.5872 82.9636 H 41 H -0.8552 60.9619 82.2792 H 42 H 0.0038 63.0025 81.2274 H 43 H 1.5808 62.7992 82.0199 H 44 H -1.4084 61.9225 87.9463 H 45 H -2.5657 61.0561 86.9255 H 46 H -2.7784 62.7879 87.2159 H 47 H 5.4745 66.9318 84.1113 H 48 H 4.6614 68.7044 82.7217 H 49 H 0.6989 67.3942 83.3537 H 50 H 5.7716 65.9946 86.2259 H 51 H 4.2872 66.3902 87.1173 H 52 H 4.1341 64.0584 87.9281 H 53 H 5.7155 64.7554 88.3378 H 54 H 5.5744 63.6221 86.9786 H 55 H 1.2681 71.2312 83.9193 H 56 H 2.6633 72.3002 84.0174 H 57 H 0.4437 72.4150 81.9208 H 58 H 0.8135 73.5611 83.2232 H 59 H 2.8623 74.0359 82.2331 H 60 H 2.3845 72.0725 80.0847 H 61 H 3.7564 73.1988 80.1656 H 62 H 4.4509 72.1458 82.3096 H 63 H 4.3156 70.9347 81.0287 H 64 H 2.0653 60.7854 80.7338 H 65 H 1.6086 62.0835 79.6161 H 66 H 0.4393 60.8061 80.0054 H 67 H 2.5740 75.4006 80.6353 H 68 H 1.1001 75.5664 78.8477 H 69 H 1.6282 73.9184 78.7605 H 70 H -0.7704 74.0858 78.3346 H 71 H -0.5166 73.1504 79.8092 H 72 H -1.3509 76.0984 79.5951 H 73 H -2.3365 74.7608 80.2024 H 74 H -1.3480 76.2703 81.9972 H 75 H -1.0311 74.5649 82.2011 H 76 H 1.0603 75.8067 82.6631 H 77 H 0.8391 76.7793 81.2128 H @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 2 14 1 5 3 6 1 6 4 5 1 7 4 13 2 8 5 6 2 9 5 9 1 10 6 7 1 11 7 8 2 12 7 10 1 13 8 9 1 14 9 12 1 15 10 11 1 16 11 32 1 17 14 15 2 18 14 19 1 19 15 16 1 20 15 20 1 21 16 17 2 22 17 18 1 23 18 19 2 24 18 23 1 25 20 21 1 26 21 22 1 27 23 24 1 28 23 25 2 29 23 26 2 30 24 27 1 31 24 31 1 32 27 28 1 33 28 29 1 34 29 30 1 35 29 33 1 36 30 31 1 37 33 34 1 38 33 38 1 39 34 35 1 40 35 36 1 41 36 37 1 42 37 38 1 43 1 39 1 44 10 40 1 45 10 41 1 46 11 42 1 47 11 43 1 48 12 44 1 49 12 45 1 50 12 46 1 51 16 47 1 52 17 48 1 53 19 49 1 54 21 50 1 55 21 51 1 56 22 52 1 57 22 53 1 58 22 54 1 59 27 55 1 60 27 56 1 61 28 57 1 62 28 58 1 63 29 59 1 64 30 60 1 65 30 61 1 66 31 62 1 67 31 63 1 68 32 64 1 69 32 65 1 70 32 66 1 71 33 67 1 72 34 68 1 73 34 69 1 74 35 70 1 75 35 71 1 76 36 72 1 77 36 73 1 78 37 74 1 79 37 75 1 80 38 76 1 81 38 77 1 @PROPERTY_DATA Total_Score | 11.1156 Crash | -1.5845 Polar | 2.8827 FragIndex | 1 FragRMSD | 0.963 @MOLECULE BindingDB_50287543 61 64 0 0 0 SMALL NO_CHARGES @ATOM 1 C 4.1514 67.2007 83.9316 C 2 C 3.6411 68.1166 82.9815 C 3 C 2.2679 68.1220 82.6662 C 4 C 1.4117 67.1961 83.2935 C 5 C 1.9111 66.2823 84.2495 C 6 C 3.2889 66.2973 84.5881 C 7 O 3.7262 65.3660 85.5025 O 8 C 4.6872 65.7928 86.4908 C 9 C 5.0595 64.5863 87.3928 C 10 C 1.0034 65.3650 84.8115 C 11 N 0.3666 64.4702 84.0054 N 12 C -0.1328 64.5256 86.7107 C 13 N 0.7494 65.3577 86.1524 N 14 C -0.7996 63.5982 85.9121 C 15 C -0.5135 63.5860 84.5527 C 16 C -1.2264 62.5274 84.0057 C 17 N -1.9198 61.9698 85.0172 N 18 N -1.6919 62.6082 86.1326 N 19 C -2.2874 62.2717 87.3851 C 20 C -1.1860 62.0579 82.6068 C 21 C -2.5433 62.1611 81.8684 C 22 C -3.0674 63.6092 81.7385 C 23 O -0.3012 64.5647 87.9196 O 24 S 1.6505 69.2902 81.5281 S 25 N 1.3848 70.8332 82.1746 N 26 O 2.6311 69.3851 80.2763 O 27 O 0.2675 68.7307 80.9674 O 28 C 0.7697 71.8319 81.3394 C 29 C 1.8509 72.8116 80.8178 C 30 N 2.6872 73.3245 81.9304 N 31 C 3.2696 72.2615 82.7832 C 32 C 2.1506 71.3225 83.2972 C 33 H 5.1520 67.1822 84.1601 H 34 H 4.2826 68.7784 82.5382 H 35 H 0.4153 67.2138 83.0644 H 36 H 5.5966 66.1648 86.0040 H 37 H 4.2885 66.5802 87.1371 H 38 H 4.1847 64.2457 87.9552 H 39 H 5.8456 64.8825 88.0980 H 40 H 5.4336 63.7598 86.7841 H 41 H 1.2059 65.9942 86.7264 H 42 H -1.5055 62.0407 88.1113 H 43 H -2.9447 61.4029 87.2958 H 44 H -2.8774 63.1149 87.7521 H 45 H -0.4385 62.6221 82.0441 H 46 H -0.8675 61.0131 82.6111 H 47 H -2.4149 61.7505 80.8646 H 48 H -3.2909 61.5523 82.3841 H 49 H -3.3239 64.0127 82.7205 H 50 H -3.9659 63.6193 81.1180 H 51 H -2.3148 64.2514 81.2762 H 52 H 0.2351 71.3954 80.4912 H 53 H 0.0344 72.3831 81.9312 H 54 H 2.4889 72.3063 80.0913 H 55 H 1.3681 73.6560 80.3217 H 56 H 3.4446 73.8902 81.5414 H 57 H 2.1064 73.9272 82.5198 H 58 H 4.0057 71.6904 82.2123 H 59 H 3.7825 72.7281 83.6271 H 60 H 1.4918 71.8938 83.9571 H 61 H 2.5905 70.5261 83.9014 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 24 1 6 4 5 1 7 5 6 2 8 5 10 1 9 6 7 1 10 7 8 1 11 8 9 1 12 10 11 2 13 10 13 1 14 11 15 1 15 12 13 1 16 12 14 1 17 12 23 2 18 14 15 2 19 14 18 1 20 15 16 1 21 16 17 2 22 16 20 1 23 17 18 1 24 18 19 1 25 20 21 1 26 21 22 1 27 24 25 1 28 24 26 2 29 24 27 2 30 25 28 1 31 25 32 1 32 28 29 1 33 29 30 1 34 30 31 1 35 31 32 1 36 1 33 1 37 2 34 1 38 4 35 1 39 8 36 1 40 8 37 1 41 9 38 1 42 9 39 1 43 9 40 1 44 13 41 1 45 19 42 1 46 19 43 1 47 19 44 1 48 20 45 1 49 20 46 1 50 21 47 1 51 21 48 1 52 22 49 1 53 22 50 1 54 22 51 1 55 28 52 1 56 28 53 1 57 29 54 1 58 29 55 1 59 30 56 1 60 30 57 1 61 31 58 1 62 31 59 1 63 32 60 1 64 32 61 1 @PROPERTY_DATA Total_Score | 9.2903 Crash | -1.2869 Polar | 2.9648 FragIndex | 1 FragRMSD | 0.973 @MOLECULE BindingDB_50287550 68 71 0 0 0 SMALL NO_CHARGES @ATOM 1 C 4.0603 67.4030 83.8874 C 2 C 3.5992 68.2012 82.8229 C 3 C 2.2512 68.1339 82.4149 C 4 C 1.3779 67.2503 83.0847 C 5 C 1.8267 66.4476 84.1612 C 6 C 3.1784 66.5495 84.5953 C 7 O 3.6280 65.7314 85.6113 O 8 C 4.6540 66.2705 86.4710 C 9 C 4.8886 65.3035 87.6527 C 10 C 0.9360 65.5185 84.7376 C 11 N 0.3682 64.5694 83.9422 N 12 C -0.1990 64.6610 86.6286 C 13 N 0.6404 65.5332 86.0723 N 14 C -0.8057 63.6897 85.8378 C 15 C -0.4745 63.6545 84.4888 C 16 C -1.1541 62.5710 83.9561 C 17 N -1.8712 62.0230 84.9551 N 18 N -1.6880 62.6912 86.0568 N 19 C -2.3620 62.3917 87.2779 C 20 C -1.1019 62.0734 82.5663 C 21 C -2.4750 62.1702 81.8535 C 22 C -3.0175 63.6122 81.7622 C 23 O -0.3911 64.7114 87.8341 O 24 S 1.7137 69.0735 81.0449 S 25 N 1.8907 70.7601 81.1049 N 26 O 2.5397 68.5746 79.7786 O 27 O 0.2401 68.6640 80.6068 O 28 C 0.7511 71.6034 81.3344 C 29 C 0.7591 72.0779 82.8118 C 30 N 2.0626 72.6798 83.2485 N 31 C 3.2056 71.7850 82.8725 C 32 C 3.1817 71.3340 81.3864 C 33 C 2.2150 74.1322 82.8796 C 34 C 3.3213 74.9064 83.6442 C 35 O 4.6241 74.7037 83.1069 O 36 H 5.0503 67.4447 84.1403 H 37 H 4.2600 68.8153 82.3245 H 38 H 0.4043 67.1777 82.7709 H 39 H 5.5905 66.3747 85.9216 H 40 H 4.3693 67.2451 86.8762 H 41 H 3.9906 65.2541 88.2751 H 42 H 5.7226 65.6624 88.2634 H 43 H 5.1248 64.3004 87.2834 H 44 H 1.0500 66.2132 86.6291 H 45 H -1.6367 62.1912 88.0677 H 46 H -3.0096 61.5170 87.1696 H 47 H -2.9819 63.2419 87.5679 H 48 H -0.3565 62.6319 81.9904 H 49 H -0.7861 61.0273 82.5904 H 50 H -2.3767 61.7703 80.8401 H 51 H -3.2065 61.5520 82.3824 H 52 H -3.2490 63.9936 82.7559 H 53 H -3.9315 63.6193 81.1695 H 54 H -2.2833 64.2702 81.2908 H 55 H 0.8156 72.4664 80.6685 H 56 H -0.1949 71.1045 81.1118 H 57 H -0.0758 72.7637 82.9655 H 58 H 0.5658 71.2095 83.4416 H 59 H 2.0338 72.6567 84.2755 H 60 H 4.1706 72.2442 83.0926 H 61 H 3.1431 70.8951 83.5035 H 62 H 4.0005 70.6222 81.2066 H 63 H 3.3399 72.2094 80.7416 H 64 H 2.3914 74.2375 81.8040 H 65 H 1.2797 74.6463 83.0998 H 66 H 3.1161 75.9801 83.6092 H 67 H 3.3216 74.6045 84.6935 H 68 H 4.5843 75.0477 82.1896 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 24 1 6 4 5 1 7 5 6 2 8 5 10 1 9 6 7 1 10 7 8 1 11 8 9 1 12 10 11 2 13 10 13 1 14 11 15 1 15 12 13 1 16 12 14 1 17 12 23 2 18 14 15 2 19 14 18 1 20 15 16 1 21 16 17 2 22 16 20 1 23 17 18 1 24 18 19 1 25 20 21 1 26 21 22 1 27 24 25 1 28 24 26 2 29 24 27 2 30 25 28 1 31 25 32 1 32 28 29 1 33 29 30 1 34 30 31 1 35 30 33 1 36 31 32 1 37 33 34 1 38 34 35 1 39 1 36 1 40 2 37 1 41 4 38 1 42 8 39 1 43 8 40 1 44 9 41 1 45 9 42 1 46 9 43 1 47 13 44 1 48 19 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 20 49 1 53 21 50 1 54 21 51 1 55 22 52 1 56 22 53 1 57 22 54 1 58 28 55 1 59 28 56 1 60 29 57 1 61 29 58 1 62 30 59 1 63 31 60 1 64 31 61 1 65 32 62 1 66 32 63 1 67 33 64 1 68 33 65 1 69 34 66 1 70 34 67 1 71 35 68 1 @PROPERTY_DATA Total_Score | 9.5182 Crash | -2.0891 Polar | 4.0602 FragIndex | 1 FragRMSD | 0.948