@MOLECULE BindingDB_11428 67 70 0 0 0 SMALL NO_CHARGES @ATOM 1 C 25.0500 28.1584 28.6234 C 2 C 25.6223 27.1783 27.8680 C 3 C 26.6295 27.5504 26.9302 C 4 C 26.4311 29.7731 27.6352 C 5 C 26.5722 31.1448 27.6583 C 6 C 25.7053 31.5741 28.6583 C 7 N 24.0376 27.9104 29.4568 N 8 C 22.8664 27.2765 29.1916 C 9 C 22.0783 26.9130 30.2994 C 10 C 22.3882 26.9901 27.8898 C 11 C 21.1899 26.2785 27.7080 C 12 C 20.4521 25.8498 28.8288 C 13 C 20.8941 26.1814 30.1233 C 14 S 19.0347 24.8757 28.5968 S 15 O 18.0613 24.9384 29.8527 O 16 O 18.1675 25.5516 27.4509 O 17 N 19.3637 23.2633 28.1885 N 18 C 19.6032 22.3414 29.2671 C 19 C 19.9666 23.0152 26.9062 C 20 N 25.4884 29.4284 28.5335 N 21 N 27.0149 28.8489 26.8302 N 22 N 25.0635 30.4967 29.1493 N 23 C 27.4276 31.9290 26.7483 C 24 C 26.5711 32.8470 25.8544 C 25 C 28.4853 32.7065 27.5478 C 26 N 27.1740 26.7192 26.0015 N 27 C 26.7722 25.3655 25.8116 C 28 C 27.8133 24.4839 25.0782 C 29 C 25.4279 25.3336 25.0248 C 30 C 24.8514 23.8968 25.0433 C 31 C 25.8641 22.8795 24.4222 C 32 C 27.3122 23.0119 24.9974 C 33 N 25.3685 21.5163 24.6305 N 34 H 25.2240 26.2359 27.8401 H 35 H 25.5499 32.5358 28.9553 H 36 H 24.1329 28.2446 30.3593 H 37 H 22.3897 27.1285 31.2478 H 38 H 22.9017 27.3022 27.0608 H 39 H 20.8737 26.0753 26.7614 H 40 H 20.3681 25.8762 30.9425 H 41 H 20.5738 22.5330 29.7184 H 42 H 19.5899 21.3054 28.9057 H 43 H 18.8278 22.4210 30.0298 H 44 H 19.4913 23.6057 26.1236 H 45 H 19.8622 21.9630 26.6274 H 46 H 21.0297 23.2592 26.9416 H 47 H 27.9684 31.2642 26.0818 H 48 H 25.9192 32.2439 25.2299 H 49 H 27.2147 33.4379 25.2003 H 50 H 25.9528 33.5144 26.4567 H 51 H 27.9992 33.4069 28.2300 H 52 H 29.1235 33.2588 26.8553 H 53 H 29.1033 32.0179 28.1220 H 54 H 27.7839 27.1028 25.3488 H 55 H 26.6362 24.9197 26.8085 H 56 H 27.9842 24.8750 24.0710 H 57 H 28.7627 24.5188 25.6203 H 58 H 24.7554 26.0815 25.4848 H 59 H 25.5836 25.6450 23.9746 H 60 H 24.6379 23.6069 26.0809 H 61 H 23.9160 23.8711 24.4817 H 62 H 25.9049 23.0626 23.3423 H 63 H 28.0034 22.4475 24.3658 H 64 H 27.3490 22.5732 26.0072 H 65 H 25.4544 21.2659 25.6223 H 66 H 25.9157 20.8624 24.0648 H 67 H 24.3837 21.4653 24.3628 H @BOND 1 1 2 2 2 1 7 1 3 1 20 1 4 2 3 1 5 3 21 2 6 3 26 1 7 4 5 2 8 4 20 1 9 4 21 1 10 5 6 1 11 5 23 1 12 6 22 2 13 7 8 1 14 8 9 1 15 8 10 2 16 9 13 2 17 10 11 1 18 11 12 2 19 12 13 1 20 12 14 1 21 14 15 2 22 14 16 2 23 14 17 1 24 17 18 1 25 17 19 1 26 20 22 1 27 23 24 1 28 23 25 1 29 27 26 1 30 27 28 1 31 27 29 1 32 28 32 1 33 29 30 1 34 30 31 1 35 31 32 1 36 31 33 1 37 2 34 1 38 6 35 1 39 7 36 1 40 9 37 1 41 10 38 1 42 11 39 1 43 13 40 1 44 18 41 1 45 18 42 1 46 18 43 1 47 19 44 1 48 19 45 1 49 19 46 1 50 23 47 1 51 24 48 1 52 24 49 1 53 24 50 1 54 25 51 1 55 25 52 1 56 25 53 1 57 26 54 1 58 27 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 29 59 1 63 30 60 1 64 30 61 1 65 31 62 1 66 32 63 1 67 32 64 1 68 33 65 1 69 33 66 1 70 33 67 1 @PROPERTY_DATA Total_Score | 4.7193 Crash | -7.0062 Polar | 2.3390 FragIndex | 1 FragRMSD | 0.826 @MOLECULE BindingDB_11430 59 62 0 0 0 SMALL NO_CHARGES @ATOM 1 C 24.7630 29.1665 28.5290 C 2 C 25.4107 28.0912 28.0238 C 3 C 26.5108 28.2143 27.1868 C 4 C 26.4662 30.5319 27.6260 C 5 C 26.8304 31.8662 27.6742 C 6 C 25.8748 32.4618 28.4892 C 7 N 23.6029 29.0345 29.2033 N 8 C 22.5970 28.1369 28.9836 C 9 C 21.6732 27.9035 30.0279 C 10 C 22.4199 27.4255 27.7697 C 11 C 21.4120 26.4576 27.6339 C 12 C 20.5488 26.1756 28.7096 C 13 C 20.6758 26.9146 29.9040 C 14 S 19.3843 24.8927 28.5314 S 15 O 18.4585 24.6544 29.8039 O 16 O 18.4072 25.4103 27.3873 O 17 N 20.1356 23.4496 28.0555 N 18 C 19.5846 22.7052 26.9584 C 19 C 20.9720 22.7890 29.0164 C 20 N 25.3576 30.3733 28.3909 N 21 N 27.0226 29.4612 26.9803 N 22 N 25.0042 31.5195 28.8996 N 23 N 27.0735 27.1703 26.5264 N 24 C 26.9500 25.7307 26.7057 C 25 C 27.9757 25.0789 25.7209 C 26 C 25.5741 25.0045 26.4651 C 27 C 25.0645 25.2934 25.0315 C 28 C 26.0780 24.8024 23.9554 C 29 C 27.5393 25.2634 24.2367 C 30 N 26.0165 23.3379 23.8151 N 31 C 27.8521 32.4215 27.0964 C 32 N 28.7579 32.9097 26.5862 N 33 H 25.0637 27.2028 28.1839 H 34 H 25.8260 33.4520 28.7344 H 35 H 23.4549 29.6489 29.9392 H 36 H 21.7592 28.4079 30.9137 H 37 H 23.0174 27.6138 26.9624 H 38 H 21.3264 25.9517 26.7496 H 39 H 20.0608 26.7225 30.6978 H 40 H 18.6235 22.2813 27.2517 H 41 H 20.2405 21.8894 26.6540 H 42 H 19.4413 23.3468 26.0904 H 43 H 21.5485 23.5064 29.6078 H 44 H 21.6872 22.1299 28.5240 H 45 H 20.3583 22.1960 29.6961 H 46 H 27.7074 27.4394 25.8439 H 47 H 27.2678 25.5063 27.7277 H 48 H 28.9669 25.5190 25.8581 H 49 H 28.0731 24.0106 25.9359 H 50 H 25.7264 23.9244 26.5610 H 51 H 24.8005 25.2230 27.2168 H 52 H 24.0979 24.8078 24.8803 H 53 H 24.9112 26.3697 24.9225 H 54 H 25.7731 25.2219 22.9955 H 55 H 27.6268 26.3216 23.9741 H 56 H 28.2297 24.7159 23.5885 H 57 H 26.5168 23.0532 22.9715 H 58 H 25.0401 23.0426 23.7420 H 59 H 26.4501 22.8941 24.6284 H @BOND 1 1 2 2 2 1 7 1 3 1 20 1 4 2 3 1 5 3 21 2 6 3 23 1 7 4 5 2 8 4 20 1 9 4 21 1 10 5 6 1 11 5 31 1 12 6 22 2 13 7 8 1 14 8 9 1 15 8 10 2 16 9 13 2 17 10 11 1 18 11 12 2 19 12 13 1 20 12 14 1 21 14 15 2 22 14 16 2 23 14 17 1 24 17 18 1 25 17 19 1 26 20 22 1 27 24 23 1 28 24 25 1 29 24 26 1 30 25 29 1 31 26 27 1 32 27 28 1 33 28 29 1 34 28 30 1 35 31 32 3 36 2 33 1 37 6 34 1 38 7 35 1 39 9 36 1 40 10 37 1 41 11 38 1 42 13 39 1 43 18 40 1 44 18 41 1 45 18 42 1 46 19 43 1 47 19 44 1 48 19 45 1 49 23 46 1 50 24 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 27 52 1 56 27 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 30 57 1 61 30 58 1 62 30 59 1 @PROPERTY_DATA Total_Score | 9.9062 Crash | -2.1763 Polar | 4.4630 FragIndex | 1 FragRMSD | 0.214 @MOLECULE BindingDB_11431 58 61 0 0 0 SMALL NO_CHARGES @ATOM 1 C 24.7382 29.1850 28.9308 C 2 C 25.4651 28.0554 28.7646 C 3 C 26.5718 28.1078 27.9160 C 4 C 26.5193 30.4536 28.0671 C 5 C 26.8699 31.7826 27.9484 C 6 C 25.8373 32.4736 28.5633 C 7 N 23.4399 29.0959 29.2344 N 8 C 22.5609 28.1217 28.8387 C 9 C 22.7864 27.1766 27.7936 C 10 C 21.3696 28.0251 29.5847 C 11 C 20.4734 26.9608 29.3799 C 12 C 20.7255 25.9944 28.3905 C 13 C 21.8679 26.1333 27.5747 C 14 S 19.6167 24.6659 28.1684 S 15 O 18.7539 24.3927 29.4773 O 16 O 18.5889 25.2640 27.1139 O 17 N 20.3241 23.2361 27.5915 N 18 C 19.6710 22.5207 26.5345 C 19 C 21.2184 22.5333 28.4663 C 20 N 25.3296 30.3818 28.7051 N 21 N 27.1091 29.3248 27.5914 N 22 N 24.9242 31.5839 28.9982 N 23 N 26.9038 26.9785 27.2373 N 24 C 27.5363 26.9968 25.9517 C 25 C 26.6982 27.8439 24.9406 C 26 C 27.7406 25.5633 25.3862 C 27 C 28.4589 25.6257 24.0107 C 28 C 27.6536 26.4697 22.9840 C 29 C 27.3380 27.8880 23.5309 C 30 N 28.3886 26.5847 21.7151 N 31 Cl 28.2478 32.4085 27.1980 Cl 32 H 25.0411 27.1890 29.0352 H 33 H 25.7804 33.4871 28.6724 H 34 H 23.0936 29.7749 29.8343 H 35 H 23.6541 27.1905 27.2158 H 36 H 21.1813 28.6857 30.3436 H 37 H 19.6521 26.8800 29.9818 H 38 H 22.0662 25.4506 26.8407 H 39 H 18.7869 22.0136 26.9247 H 40 H 20.3293 21.7764 26.0854 H 41 H 19.3723 23.1975 25.7336 H 42 H 21.8729 23.2226 29.0043 H 43 H 21.8594 21.8546 27.9023 H 44 H 20.6522 21.9553 29.1966 H 45 H 26.4716 26.1519 27.5117 H 46 H 28.5236 27.4475 26.0686 H 47 H 25.6906 27.4257 24.8625 H 48 H 26.6015 28.8720 25.2966 H 49 H 28.3384 24.9641 26.0762 H 50 H 26.7709 25.0691 25.2727 H 51 H 29.4569 26.0593 24.1393 H 52 H 28.5748 24.6139 23.6217 H 53 H 26.7124 25.9521 22.7720 H 54 H 26.6434 28.3866 22.8471 H 55 H 28.2562 28.4861 23.5747 H 56 H 29.2184 27.1745 21.8410 H 57 H 27.7727 27.0049 21.0145 H 58 H 28.6637 25.6557 21.3927 H @BOND 1 1 2 2 2 1 7 1 3 1 20 1 4 2 3 1 5 3 21 2 6 3 23 1 7 4 5 2 8 4 20 1 9 4 21 1 10 5 6 1 11 5 31 1 12 6 22 2 13 7 8 1 14 8 9 1 15 8 10 2 16 9 13 2 17 10 11 1 18 11 12 2 19 12 13 1 20 12 14 1 21 14 15 2 22 14 16 2 23 14 17 1 24 17 18 1 25 17 19 1 26 20 22 1 27 24 23 1 28 24 25 1 29 24 26 1 30 25 29 1 31 26 27 1 32 27 28 1 33 28 29 1 34 28 30 1 35 2 32 1 36 6 33 1 37 7 34 1 38 9 35 1 39 10 36 1 40 11 37 1 41 13 38 1 42 18 39 1 43 18 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 19 44 1 48 23 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 29 54 1 58 29 55 1 59 30 56 1 60 30 57 1 61 30 58 1 @PROPERTY_DATA Total_Score | 9.6073 Crash | -2.7840 Polar | 5.3018 FragIndex | 1 FragRMSD | 0.566 @MOLECULE BindingDB_11432 58 61 0 0 0 SMALL NO_CHARGES @ATOM 1 C 24.7220 29.1463 28.2702 C 2 C 25.2804 28.1379 27.5597 C 3 C 26.3595 28.3322 26.7084 C 4 C 26.4547 30.5523 27.4962 C 5 C 26.8470 31.8651 27.6629 C 6 C 25.9239 32.4002 28.5487 C 7 N 23.6437 28.9582 29.0583 N 8 C 22.6092 28.0793 28.9136 C 9 C 21.8094 27.8089 30.0485 C 10 C 22.2782 27.4262 27.6998 C 11 C 21.2474 26.4760 27.6410 C 12 C 20.5048 26.1619 28.7950 C 13 C 20.7830 26.8431 29.9983 C 14 S 19.2830 24.9260 28.6916 S 15 O 18.2936 24.8790 29.9357 O 16 O 18.3285 25.3533 27.4929 O 17 N 19.9298 23.3869 28.3992 N 18 C 20.3735 22.6256 29.5321 C 19 C 19.6231 22.7206 27.1666 C 20 N 25.3534 30.3432 28.2574 N 21 N 26.9547 29.5589 26.7046 N 22 N 25.0377 31.4426 28.8823 N 23 N 26.8597 27.3904 25.8670 N 24 C 26.4595 26.0454 25.5004 C 25 C 25.0914 25.3949 25.9255 C 26 C 27.6189 25.0603 25.8256 C 27 C 27.4142 23.6773 25.1441 C 28 C 26.0199 23.0543 25.4434 C 29 C 24.8616 24.0552 25.1770 C 30 N 25.8201 21.8438 24.6304 N 31 Br 28.2702 32.7130 26.8243 Br 32 H 24.9566 27.2300 27.6701 H 33 H 25.9016 33.3653 28.8736 H 34 H 23.5985 29.5187 29.8517 H 35 H 22.0011 28.2810 30.9360 H 36 H 22.7702 27.6472 26.8350 H 37 H 21.0477 26.0154 26.7503 H 38 H 20.2512 26.6342 30.8463 H 39 H 20.9057 23.2580 30.2470 H 40 H 21.0579 21.8290 29.2320 H 41 H 19.5127 22.1767 30.0335 H 42 H 18.6213 22.2921 27.2206 H 43 H 20.3346 21.9178 26.9621 H 44 H 19.6664 23.4128 26.3235 H 45 H 27.6212 27.7073 25.3560 H 46 H 26.4108 26.1184 24.4095 H 47 H 25.0245 25.1679 27.0074 H 48 H 24.2784 26.0766 25.6638 H 49 H 28.5708 25.4735 25.4798 H 50 H 27.6876 24.9339 26.9085 H 51 H 27.5297 23.7996 24.0632 H 52 H 28.1971 22.9922 25.4849 H 53 H 25.9854 22.7547 26.4946 H 54 H 23.9166 23.6158 25.5101 H 55 H 24.7777 24.2464 24.1032 H 56 H 25.7974 22.0958 23.6392 H 57 H 24.9350 21.4015 24.8854 H 58 H 26.5854 21.1868 24.7922 H @BOND 1 1 2 2 2 1 7 1 3 1 20 1 4 2 3 1 5 3 21 2 6 3 23 1 7 4 5 2 8 4 20 1 9 4 21 1 10 5 6 1 11 5 31 1 12 6 22 2 13 7 8 1 14 8 9 1 15 8 10 2 16 9 13 2 17 10 11 1 18 11 12 2 19 12 13 1 20 12 14 1 21 14 15 2 22 14 16 2 23 14 17 1 24 17 18 1 25 17 19 1 26 20 22 1 27 24 23 1 28 24 25 1 29 24 26 1 30 25 29 1 31 26 27 1 32 27 28 1 33 28 29 1 34 28 30 1 35 2 32 1 36 6 33 1 37 7 34 1 38 9 35 1 39 10 36 1 40 11 37 1 41 13 38 1 42 18 39 1 43 18 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 19 44 1 48 23 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 29 54 1 58 29 55 1 59 30 56 1 60 30 57 1 61 30 58 1 @PROPERTY_DATA Total_Score | 8.6477 Crash | -2.2270 Polar | 4.1640 FragIndex | 1 FragRMSD | 0.214 @MOLECULE BindingDB_11433 73 76 0 0 0 SMALL NO_CHARGES @ATOM 1 C 24.9786 28.2836 28.6612 C 2 C 25.4986 27.2758 27.9134 C 3 C 26.4312 27.5508 26.8988 C 4 C 26.4030 29.8021 27.5743 C 5 C 26.6366 31.1646 27.6058 C 6 C 25.8252 31.6379 28.6309 C 7 N 23.9755 28.0672 29.5200 N 8 C 22.8052 27.4291 29.2504 C 9 C 22.0405 26.9775 30.3466 C 10 C 22.3273 27.1846 27.9417 C 11 C 21.1743 26.4120 27.7291 C 12 C 20.4818 25.8751 28.8284 C 13 C 20.8950 26.1827 30.1367 C 14 S 19.1490 24.8014 28.5354 S 15 O 18.1621 24.7528 29.7807 O 16 O 18.2701 25.4214 27.3708 O 17 N 19.6302 23.2342 28.1034 N 18 C 20.0903 22.3574 29.1452 C 19 C 20.1137 23.0456 26.7651 C 20 N 25.4758 29.5242 28.5158 N 21 N 26.8722 28.8298 26.7502 N 22 N 25.1312 30.6089 29.1444 N 23 N 26.9012 26.6328 26.0110 N 24 C 26.5487 25.2413 25.9317 C 25 C 27.6393 24.4376 25.1594 C 26 C 25.1663 25.0379 25.2392 C 27 C 24.7759 23.5423 25.1712 C 28 C 25.8599 22.6898 24.4463 C 29 C 27.2851 22.9252 25.0504 C 30 C 27.4777 31.9299 26.6651 C 31 C 26.5792 32.8527 25.8192 C 32 C 28.5634 32.7107 27.4362 C 33 N 25.5091 21.2440 24.3535 N 34 C 26.2039 20.2643 25.2308 C 35 C 25.6917 18.8407 24.9322 C 36 H 25.1718 26.3423 28.0394 H 37 H 25.7237 32.6132 28.9183 H 38 H 24.1181 28.3490 30.4405 H 39 H 22.3518 27.1562 31.3080 H 40 H 22.8111 27.5633 27.1270 H 41 H 20.8688 26.2320 26.7719 H 42 H 20.3933 25.8111 30.9484 H 43 H 21.0790 22.6703 29.4856 H 44 H 20.1612 21.3277 28.7864 H 45 H 19.4075 22.3559 29.9910 H 46 H 19.4697 23.5444 26.0382 H 47 H 20.1400 21.9871 26.4981 H 48 H 21.1250 23.4486 26.6747 H 49 H 27.5394 26.9552 25.3528 H 50 H 26.5120 24.8404 26.9455 H 51 H 27.7548 24.8488 24.1529 H 52 H 28.5960 24.5395 25.6823 H 53 H 24.3954 25.5624 25.8126 H 54 H 25.1930 25.4554 24.2244 H 55 H 24.6417 23.1793 26.1928 H 56 H 23.8228 23.4408 24.6413 H 57 H 25.8968 23.0329 23.4062 H 58 H 28.0316 22.4249 24.4259 H 59 H 27.3435 22.4857 26.0500 H 60 H 27.9921 31.2494 25.9761 H 61 H 25.8926 32.2509 25.2281 H 62 H 27.1761 33.4701 25.1407 H 63 H 25.9839 33.5064 26.4668 H 64 H 28.0838 33.4411 28.0928 H 65 H 29.2118 33.2341 26.7265 H 66 H 29.1770 32.0358 28.0428 H 67 H 24.5089 21.1522 24.5562 H 68 H 25.6482 20.9563 23.3784 H 69 H 27.2878 20.2780 25.0760 H 70 H 25.9951 20.5060 26.2765 H 71 H 24.6126 18.7899 25.1060 H 72 H 26.1919 18.1195 25.5825 H 73 H 25.9014 18.5824 23.8936 H @BOND 1 1 2 2 2 1 7 1 3 1 20 1 4 2 3 1 5 3 21 2 6 3 23 1 7 4 5 2 8 4 20 1 9 4 21 1 10 5 6 1 11 5 30 1 12 6 22 2 13 7 8 1 14 8 9 1 15 8 10 2 16 9 13 2 17 10 11 1 18 11 12 2 19 12 13 1 20 12 14 1 21 14 15 2 22 14 16 2 23 14 17 1 24 17 18 1 25 17 19 1 26 20 22 1 27 24 23 1 28 24 25 1 29 24 26 1 30 25 29 1 31 26 27 1 32 27 28 1 33 28 29 1 34 28 33 1 35 30 31 1 36 30 32 1 37 33 34 1 38 34 35 1 39 2 36 1 40 6 37 1 41 7 38 1 42 9 39 1 43 10 40 1 44 11 41 1 45 13 42 1 46 18 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 19 48 1 52 23 49 1 53 24 50 1 54 25 51 1 55 25 52 1 56 26 53 1 57 26 54 1 58 27 55 1 59 27 56 1 60 28 57 1 61 29 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 31 62 1 66 31 63 1 67 32 64 1 68 32 65 1 69 32 66 1 70 33 67 1 71 33 68 1 72 34 69 1 73 34 70 1 74 35 71 1 75 35 72 1 76 35 73 1 @PROPERTY_DATA Total_Score | 4.4745 Crash | -7.3873 Polar | 2.5025 FragIndex | 1 FragRMSD | 0.777 @MOLECULE BindingDB_11436 67 70 0 0 0 SMALL NO_CHARGES @ATOM 1 C 25.0112 28.1593 28.4817 C 2 C 25.4924 27.2475 27.5971 C 3 C 26.4430 27.6293 26.6348 C 4 C 26.4555 29.7753 27.5807 C 5 C 26.6473 31.1384 27.6720 C 6 C 25.7904 31.5361 28.6945 C 7 N 24.0713 27.8538 29.3804 N 8 C 22.8790 27.2435 29.1609 C 9 C 22.3054 27.0654 27.8810 C 10 C 22.1702 26.7723 30.2849 C 11 C 20.9739 26.0484 30.1284 C 12 C 20.4460 25.8196 28.8428 C 13 C 21.1053 26.3552 27.7215 C 14 S 19.0058 24.8742 28.6204 S 15 O 18.0752 24.9575 29.9079 O 16 O 18.1314 25.5512 27.4777 O 17 N 19.2785 23.2531 28.2098 N 18 C 19.4636 22.3139 29.2798 C 19 C 19.8338 22.9687 26.9182 C 20 N 25.5036 29.4143 28.4636 N 21 N 26.9404 28.8922 26.6746 N 22 N 25.1147 30.4590 29.1355 N 23 C 26.1094 26.0996 24.6482 C 24 C 24.6922 25.5612 25.0287 C 25 C 27.0136 24.9783 24.0464 C 26 C 27.0199 23.6720 24.8802 C 27 C 25.5775 23.1523 25.1138 C 28 C 24.7228 24.2263 25.8364 C 29 C 27.4680 31.9555 26.7531 C 30 C 26.5571 32.8342 25.8703 C 31 C 28.5046 32.7779 27.5364 C 32 N 26.8640 26.9275 25.5532 N 33 N 23.3530 23.7449 26.0685 N 34 H 25.2047 26.2972 27.6492 H 35 H 25.6464 32.4923 29.0222 H 36 H 24.2503 28.1210 30.2942 H 37 H 22.7440 27.4720 27.0544 H 38 H 22.5443 26.9139 31.2277 H 39 H 20.5027 25.6782 30.9575 H 40 H 20.7260 26.2272 26.7809 H 41 H 20.4242 22.4913 29.7695 H 42 H 19.4463 21.2843 28.9164 H 43 H 18.6667 22.4064 30.0208 H 44 H 19.4156 23.6159 26.1451 H 45 H 19.6264 21.9388 26.6242 H 46 H 20.9135 23.1121 26.9451 H 47 H 25.9311 26.7927 23.8197 H 48 H 24.1283 26.3512 25.5447 H 49 H 24.1466 25.3580 24.1025 H 50 H 26.6556 24.7372 23.0415 H 51 H 28.0421 25.3338 23.9380 H 52 H 27.5985 22.9103 24.3514 H 53 H 27.5091 23.8552 25.8424 H 54 H 25.1183 22.8929 24.1560 H 55 H 25.6196 22.2470 25.7239 H 56 H 25.1743 24.3732 26.8168 H 57 H 28.0236 31.3021 26.0750 H 58 H 25.9025 32.2035 25.2705 H 59 H 27.1596 33.4395 25.1881 H 60 H 25.9358 33.4888 26.4868 H 61 H 27.9954 33.4600 28.2195 H 62 H 29.1086 33.3537 26.8360 H 63 H 29.1615 32.1196 28.1104 H 64 H 27.6289 27.3336 25.1131 H 65 H 22.7372 24.0356 25.3049 H 66 H 23.0012 24.1391 26.9441 H 67 H 23.3515 22.7251 26.1363 H @BOND 1 1 2 2 2 1 7 1 3 1 20 1 4 2 3 1 5 3 21 2 6 3 32 1 7 4 5 2 8 4 20 1 9 4 21 1 10 5 6 1 11 5 29 1 12 6 22 2 13 7 8 1 14 8 9 1 15 8 10 2 16 9 13 2 17 10 11 1 18 11 12 2 19 12 13 1 20 12 14 1 21 14 15 2 22 14 16 2 23 14 17 1 24 17 18 1 25 17 19 1 26 20 22 1 27 23 24 1 28 23 25 1 29 23 32 1 30 24 28 1 31 25 26 1 32 26 27 1 33 27 28 1 34 28 33 1 35 29 30 1 36 29 31 1 37 2 34 1 38 6 35 1 39 7 36 1 40 9 37 1 41 10 38 1 42 11 39 1 43 13 40 1 44 18 41 1 45 18 42 1 46 18 43 1 47 19 44 1 48 19 45 1 49 19 46 1 50 23 47 1 51 24 48 1 52 24 49 1 53 25 50 1 54 25 51 1 55 26 52 1 56 26 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 29 57 1 61 30 58 1 62 30 59 1 63 30 60 1 64 31 61 1 65 31 62 1 66 31 63 1 67 32 64 1 68 33 65 1 69 33 66 1 70 33 67 1 @PROPERTY_DATA Total_Score | 4.2778 Crash | -7.3039 Polar | 3.8562 FragIndex | 1 FragRMSD | 0.848 @MOLECULE BindingDB_11438 54 56 0 0 0 SMALL NO_CHARGES @ATOM 1 C 24.7121 28.9543 28.7244 C 2 C 25.4221 27.9533 28.1292 C 3 C 26.4930 28.2345 27.3069 C 4 C 26.3094 30.4793 27.9210 C 5 C 26.5611 31.8409 28.0067 C 6 C 25.5669 32.3179 28.8473 C 7 N 23.5841 28.7308 29.4047 N 8 C 22.5844 27.8575 29.1106 C 9 C 22.4197 27.1923 27.8711 C 10 C 21.6123 27.6423 30.1111 C 11 C 20.5828 26.6952 29.9245 C 12 C 20.4805 25.9810 28.7135 C 13 C 21.3884 26.2641 27.6783 C 14 O 18.3381 24.5404 29.7214 O 15 O 18.3014 25.3880 27.3008 O 16 N 25.2150 30.2003 28.6656 N 17 N 26.9246 29.4898 27.2172 N 18 N 24.7654 31.3018 29.2082 N 19 C 27.0807 25.9512 26.5473 C 20 C 27.4887 25.2733 25.2135 C 21 C 28.7029 25.9552 24.5229 C 22 C 27.6132 32.6190 27.3237 C 23 C 29.0048 32.0610 27.6680 C 24 C 27.3780 32.6404 25.7968 C 25 O 27.0941 27.3958 26.4319 O 26 C 27.7644 23.7590 25.4236 C 27 S 19.2399 24.7955 28.4381 S 28 C 19.9376 23.2510 27.8276 C 29 H 25.1622 27.0173 28.3137 H 30 H 25.4470 33.2917 29.1214 H 31 H 23.4289 29.3053 30.1625 H 32 H 23.0394 27.3961 27.0892 H 33 H 21.6628 28.1396 31.0069 H 34 H 19.9181 26.5191 30.6914 H 35 H 21.3176 25.7945 26.7721 H 36 H 26.0644 25.5968 26.7816 H 37 H 27.7608 25.6714 27.3543 H 38 H 26.6209 25.3626 24.5413 H 39 H 28.4767 26.9936 24.2706 H 40 H 28.9462 25.4306 23.5974 H 41 H 29.5737 25.9285 25.1795 H 42 H 27.5752 33.6446 27.6787 H 43 H 29.2286 32.2018 28.7240 H 44 H 29.7673 32.5655 27.0721 H 45 H 29.0467 30.9951 27.4554 H 46 H 27.5027 31.6392 25.3747 H 47 H 28.0909 33.3172 25.3126 H 48 H 26.3690 32.9899 25.5694 H 49 H 28.6663 23.6056 26.0180 H 50 H 27.9015 23.2774 24.4544 H 51 H 26.9241 23.2761 25.9281 H 52 H 20.4794 23.4354 26.8995 H 53 H 19.1372 22.5347 27.6378 H 54 H 20.6221 22.8409 28.5700 H @BOND 1 1 2 2 2 1 7 1 3 1 16 1 4 2 3 1 5 3 17 2 6 3 25 1 7 4 5 2 8 4 16 1 9 4 17 1 10 5 6 1 11 5 22 1 12 6 18 2 13 7 8 1 14 8 9 1 15 8 10 2 16 9 13 2 17 10 11 1 18 11 12 2 19 12 13 1 20 12 27 1 21 14 27 2 22 15 27 2 23 16 18 1 24 19 20 1 25 19 25 1 26 20 21 1 27 20 26 1 28 22 23 1 29 22 24 1 30 27 28 1 31 2 29 1 32 6 30 1 33 7 31 1 34 9 32 1 35 10 33 1 36 11 34 1 37 13 35 1 38 19 36 1 39 19 37 1 40 20 38 1 41 21 39 1 42 21 40 1 43 21 41 1 44 22 42 1 45 23 43 1 46 23 44 1 47 23 45 1 48 24 46 1 49 24 47 1 50 24 48 1 51 26 49 1 52 26 50 1 53 26 51 1 54 28 52 1 55 28 53 1 56 28 54 1 @PROPERTY_DATA Total_Score | 3.9707 Crash | -8.2863 Polar | 4.0392 FragIndex | 1 FragRMSD | 0.340 @MOLECULE BindingDB_11440 57 61 0 0 0 SMALL NO_CHARGES @ATOM 1 C 24.7640 29.2558 28.4202 C 2 C 25.3451 28.2156 27.7815 C 3 C 26.3187 28.4191 26.8109 C 4 C 26.4555 30.6516 27.5509 C 5 C 26.8810 31.9592 27.7163 C 6 C 26.0098 32.5001 28.6507 C 7 N 23.6411 29.0853 29.1452 N 8 C 22.6268 28.1964 28.9311 C 9 C 22.3892 27.5056 27.7154 C 10 C 21.7731 27.9225 30.0244 C 11 C 20.7886 26.9217 29.9428 C 12 C 20.5965 26.2034 28.7486 C 13 C 21.3832 26.5303 27.6275 C 14 O 18.4562 24.8164 29.8984 O 15 O 18.4776 25.3526 27.3909 O 16 N 25.3853 30.4547 28.3592 N 17 N 26.8937 29.6530 26.7279 N 18 N 25.1183 31.5500 29.0072 N 19 S 19.3976 24.9403 28.6187 S 20 N 26.6467 27.5046 25.8636 N 21 C 26.1440 26.1825 25.5606 C 22 C 26.7582 23.6952 25.4265 C 23 C 25.2887 23.2872 25.7490 C 24 C 24.2912 24.3959 25.3051 C 25 C 24.6656 25.7685 25.9186 C 26 C 27.1260 25.0815 26.0430 C 27 N 24.9486 22.0087 25.1053 N 28 Cl 28.1905 32.7126 26.9558 Cl 29 C 20.1570 23.4142 28.2938 C 30 C 20.8703 21.1064 27.4415 C 31 C 21.7404 21.6678 28.3802 C 32 C 21.3524 22.9369 28.8483 C 33 S 19.5765 22.2110 27.2016 S 34 H 25.0544 27.3018 27.9891 H 35 H 26.0449 33.4555 29.0141 H 36 H 23.5294 29.6610 29.9161 H 37 H 22.9569 27.6884 26.8719 H 38 H 21.9116 28.4007 30.9204 H 39 H 20.2261 26.7093 30.7655 H 40 H 21.2497 26.0370 26.7405 H 41 H 27.3104 27.8244 25.2268 H 42 H 26.1848 26.1625 24.4623 H 43 H 27.4429 22.9314 25.8081 H 44 H 26.8976 23.7313 24.3371 H 45 H 25.1929 23.1352 26.8292 H 46 H 24.2778 24.4709 24.2154 H 47 H 23.2848 24.1209 25.6321 H 48 H 24.4966 25.6883 27.0100 H 49 H 23.9913 26.5259 25.5074 H 50 H 28.1462 25.3372 25.7408 H 51 H 27.0880 25.0419 27.1342 H 52 H 25.1246 22.0559 24.0930 H 53 H 23.9566 21.8082 25.2650 H 54 H 25.5137 21.2567 25.5139 H 55 H 20.9792 20.1973 26.9921 H 56 H 22.5885 21.1982 28.7021 H 57 H 21.8977 23.4588 29.5397 H @BOND 1 1 2 2 2 1 7 1 3 1 16 1 4 2 3 1 5 3 17 2 6 3 20 1 7 4 5 2 8 4 16 1 9 4 17 1 10 5 6 1 11 5 28 1 12 6 18 2 13 7 8 1 14 8 9 1 15 8 10 2 16 9 13 2 17 10 11 1 18 11 12 2 19 12 13 1 20 12 19 1 21 14 19 2 22 15 19 2 23 16 18 1 24 19 29 1 25 21 20 1 26 21 25 1 27 21 26 1 28 22 23 1 29 22 26 1 30 23 24 1 31 23 27 1 32 24 25 1 33 29 32 2 34 29 33 1 35 30 31 2 36 30 33 1 37 31 32 1 38 2 34 1 39 6 35 1 40 7 36 1 41 9 37 1 42 10 38 1 43 11 39 1 44 13 40 1 45 20 41 1 46 21 42 1 47 22 43 1 48 22 44 1 49 23 45 1 50 24 46 1 51 24 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 27 54 1 59 30 55 1 60 31 56 1 61 32 57 1 @PROPERTY_DATA Total_Score | 9.9902 Crash | -1.3639 Polar | 5.2155 FragIndex | 1 FragRMSD | 0.220 @MOLECULE BindingDB_11441 60 64 0 0 0 SMALL NO_CHARGES @ATOM 1 C 24.8005 29.1212 28.4469 C 2 C 25.4504 28.0694 27.8591 C 3 C 26.5836 28.2816 27.0555 C 4 C 26.4248 30.5592 27.5618 C 5 C 26.7189 31.9022 27.5368 C 6 C 25.7693 32.4776 28.3567 C 7 N 23.6883 28.9576 29.1869 N 8 C 22.6709 28.0837 28.9670 C 9 C 22.4081 27.4519 27.7376 C 10 C 21.8125 27.8113 30.0567 C 11 C 20.8050 26.8304 29.9496 C 12 C 20.5881 26.1502 28.7330 C 13 C 21.3721 26.4994 27.6173 C 14 O 18.4146 24.8338 29.8586 O 15 O 18.3577 25.4983 27.4287 O 16 N 25.3409 30.3572 28.3432 N 17 N 27.0246 29.5526 26.9013 N 18 N 24.9539 31.5114 28.8320 N 19 S 19.3288 24.9566 28.5631 S 20 N 27.3039 27.3496 26.3805 N 21 C 27.3470 25.9054 26.4521 C 22 C 25.5821 25.5243 24.6422 C 23 C 26.6547 25.0289 23.6097 C 24 C 28.0652 25.5783 23.9573 C 25 C 28.4324 25.3651 25.4503 C 26 C 25.9919 25.2200 26.1096 C 27 N 26.6550 23.5559 23.5107 N 28 C 19.8942 23.3708 28.1176 C 29 C 19.7597 22.9172 26.7875 C 30 C 20.1547 21.6161 26.4346 C 31 C 20.6925 20.7546 27.4073 C 32 C 20.8322 21.1972 28.7347 C 33 C 20.4327 22.5004 29.0892 C 34 Br 28.1427 32.7105 26.6708 Br 35 H 25.0982 27.1669 27.9831 H 36 H 25.7266 33.4773 28.5741 H 37 H 23.5687 29.5436 29.9470 H 38 H 22.9777 27.6496 26.9099 H 39 H 21.9717 28.2540 30.9681 H 40 H 20.2407 26.5997 30.7811 H 41 H 21.2246 26.0464 26.7136 H 42 H 27.8926 27.7507 25.7175 H 43 H 27.6426 25.6008 27.4622 H 44 H 25.4238 26.6008 24.4916 H 45 H 24.6434 25.0170 24.4209 H 46 H 26.3910 25.3909 22.6137 H 47 H 28.8247 25.1025 23.3256 H 48 H 28.0916 26.6444 23.7301 H 49 H 29.3853 25.8561 25.6543 H 50 H 28.5764 24.2988 25.6252 H 51 H 26.1250 24.1446 26.2392 H 52 H 25.2091 25.5039 26.8280 H 53 H 26.9317 23.1492 24.4051 H 54 H 27.3054 23.2261 22.7823 H 55 H 25.7159 23.2291 23.2661 H 56 H 19.3662 23.5253 26.0686 H 57 H 20.0387 21.2927 25.4721 H 58 H 20.9649 19.8046 27.1506 H 59 H 21.2103 20.5655 29.4433 H 60 H 20.5301 22.8031 30.0604 H @BOND 1 1 2 2 2 1 7 1 3 1 16 1 4 2 3 1 5 3 17 2 6 3 20 1 7 4 5 2 8 4 16 1 9 4 17 1 10 5 6 1 11 5 34 1 12 6 18 2 13 7 8 1 14 8 9 1 15 8 10 2 16 9 13 2 17 10 11 1 18 11 12 2 19 12 13 1 20 12 19 1 21 14 19 2 22 15 19 2 23 16 18 1 24 19 28 1 25 21 20 1 26 21 25 1 27 21 26 1 28 22 23 1 29 22 26 1 30 23 24 1 31 23 27 1 32 24 25 1 33 28 29 2 34 28 33 1 35 29 30 1 36 30 31 2 37 31 32 1 38 32 33 2 39 2 35 1 40 6 36 1 41 7 37 1 42 9 38 1 43 10 39 1 44 11 40 1 45 13 41 1 46 20 42 1 47 21 43 1 48 22 44 1 49 22 45 1 50 23 46 1 51 24 47 1 52 24 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 27 55 1 60 29 56 1 61 30 57 1 62 31 58 1 63 32 59 1 64 33 60 1 @PROPERTY_DATA Total_Score | 9.2619 Crash | -2.6293 Polar | 4.3665 FragIndex | 1 FragRMSD | 0.174 @MOLECULE BindingDB_11442 32 34 0 0 0 SMALL NO_CHARGES @ATOM 1 C 24.7732 29.1803 28.4161 C 2 C 25.4396 28.1408 27.8489 C 3 C 26.6172 28.3618 27.1816 C 4 C 26.5185 30.6071 27.7157 C 5 C 26.8273 31.9501 27.7969 C 6 C 25.7841 32.5126 28.5171 C 7 N 25.3479 30.4059 28.3662 N 8 N 24.9147 31.5382 28.8415 N 9 N 27.1502 29.5746 27.1083 N 10 Cl 27.4088 27.1080 26.4354 Cl 11 N 23.6190 29.0225 29.0913 N 12 C 22.6259 28.1172 28.8885 C 13 C 20.6744 26.9469 29.8039 C 14 C 20.5714 26.1630 28.6333 C 15 C 21.4720 26.3964 27.5744 C 16 C 22.4774 27.3686 27.6980 C 17 C 21.6836 27.9202 29.9256 C 18 C 19.9919 23.3470 27.9916 C 19 S 19.3283 24.9521 28.4635 S 20 O 18.4315 24.7793 29.7662 O 21 O 18.3740 25.4285 27.2855 O 22 H 25.0713 27.2129 27.9078 H 23 H 27.6374 32.4217 27.3946 H 24 H 25.6837 33.5001 28.7559 H 25 H 23.4584 29.6423 29.8215 H 26 H 20.0300 26.8045 30.5833 H 27 H 21.3990 25.8651 26.7039 H 28 H 23.1094 27.5390 26.9090 H 29 H 21.7518 28.4610 30.7947 H 30 H 20.5259 23.4251 27.0470 H 31 H 19.1684 22.6424 27.8870 H 32 H 20.6731 22.9899 28.7630 H @BOND 1 1 2 2 2 1 7 1 3 1 11 1 4 2 3 1 5 3 9 2 6 3 10 1 7 4 5 2 8 4 7 1 9 4 9 1 10 5 6 1 11 6 8 2 12 7 8 1 13 11 12 1 14 12 16 2 15 12 17 1 16 13 14 1 17 13 17 2 18 14 15 2 19 14 19 1 20 15 16 1 21 18 19 1 22 19 20 2 23 19 21 2 24 2 22 1 25 5 23 1 26 6 24 1 27 11 25 1 28 13 26 1 29 15 27 1 30 16 28 1 31 17 29 1 32 18 30 1 33 18 31 1 34 18 32 1 @PROPERTY_DATA Total_Score | 7.6084 Crash | -1.1025 Polar | 4.3453 FragIndex | 1 FragRMSD | 0.158 @MOLECULE BindingDB_11443 41 43 0 0 0 SMALL NO_CHARGES @ATOM 1 C 25.3610 27.5078 28.0759 C 2 C 26.1671 27.1179 27.0601 C 3 C 26.8049 28.0359 26.3003 C 4 C 25.9486 29.7418 27.6412 C 5 C 25.7038 30.9926 28.1687 C 6 C 24.9481 30.7520 29.3223 C 7 N 25.3036 28.8368 28.3854 N 8 N 24.7148 29.4314 29.3876 N 9 N 26.7159 29.3369 26.5801 N 10 Cl 27.6095 27.5361 24.9454 Cl 11 N 24.6740 26.6227 28.7718 N 12 C 23.3467 26.3715 28.7196 C 13 C 21.5372 24.8989 29.4318 C 14 C 20.6665 25.4549 28.4746 C 15 C 21.1142 26.5192 27.6699 C 16 C 22.4303 27.0069 27.8208 C 17 C 22.8640 25.3342 29.5428 C 18 C 19.5654 22.9564 27.6285 C 19 S 19.1604 24.6263 28.1865 S 20 O 18.3017 24.5588 29.5273 O 21 O 18.2917 25.3863 27.0870 O 22 C 26.1842 32.2791 27.6154 C 23 C 25.2873 33.4780 28.0749 C 24 C 27.6614 32.5484 28.0046 C 25 H 26.2658 26.1360 26.8925 H 26 H 24.6421 31.4297 30.0347 H 27 H 25.2138 25.9245 29.1931 H 28 H 21.2307 24.1126 29.9896 H 29 H 20.5399 26.9003 26.9187 H 30 H 22.7717 27.7216 27.1726 H 31 H 23.4990 24.8384 30.1622 H 32 H 19.9816 23.0108 26.6118 H 33 H 18.6563 22.3527 27.6196 H 34 H 20.3111 22.4730 28.2848 H 35 H 26.1237 32.2446 26.5084 H 36 H 24.2116 33.2487 27.9371 H 37 H 25.5372 34.3737 27.4733 H 38 H 25.4666 33.6927 29.1497 H 39 H 27.7181 32.6891 29.0895 H 40 H 28.0269 33.4525 27.5065 H 41 H 28.2842 31.7006 27.7022 H @BOND 1 1 2 2 2 1 7 1 3 1 11 1 4 2 3 1 5 3 9 2 6 3 10 1 7 4 5 2 8 4 7 1 9 4 9 1 10 5 6 1 11 5 22 1 12 6 8 2 13 7 8 1 14 11 12 1 15 12 16 2 16 12 17 1 17 13 14 1 18 13 17 2 19 14 15 2 20 14 19 1 21 15 16 1 22 18 19 1 23 19 20 2 24 19 21 2 25 22 23 1 26 22 24 1 27 2 25 1 28 6 26 1 29 11 27 1 30 13 28 1 31 15 29 1 32 16 30 1 33 17 31 1 34 18 32 1 35 18 33 1 36 18 34 1 37 22 35 1 38 23 36 1 39 23 37 1 40 23 38 1 41 24 39 1 42 24 40 1 43 24 41 1 @PROPERTY_DATA Total_Score | 2.4586 Crash | -7.1539 Polar | 3.2213 FragIndex | 1 FragRMSD | 1.481 @MOLECULE BindingDB_11451 44 46 0 0 0 SMALL NO_CHARGES @ATOM 1 C 20.8734 26.8009 30.1301 C 2 C 21.9575 27.6965 30.2221 C 3 C 22.7549 27.9900 29.0953 C 4 C 22.3721 27.4350 27.8497 C 5 C 21.2811 26.5560 27.7514 C 6 C 20.5374 26.2124 28.8953 C 7 N 23.8399 28.7939 29.2807 N 8 C 24.8897 28.9915 28.4646 C 9 C 25.4933 27.9757 27.7979 C 10 C 26.5454 28.2090 26.8845 C 11 C 26.3951 30.5040 27.4605 C 12 C 25.7885 32.3244 28.3648 C 13 N 26.9539 29.5081 26.7286 N 14 N 25.4003 30.2336 28.3321 N 15 N 25.0248 31.3489 28.8861 N 16 N 26.6493 31.8167 27.4691 N 17 N 19.7780 23.5040 28.3840 N 18 S 19.2458 25.0537 28.7578 S 19 O 18.2060 25.0162 29.9590 O 20 O 18.4100 25.5121 27.4869 O 21 N 27.1252 27.1945 26.1481 N 22 C 27.5320 27.4307 24.7624 C 23 C 28.6967 26.5692 24.2086 C 24 C 27.2146 25.8359 26.6790 C 25 C 26.0664 24.8905 26.2508 C 26 H 20.3430 26.5716 30.9732 H 27 H 22.1932 28.0948 31.1356 H 28 H 22.8787 27.6702 26.9954 H 29 H 21.0423 26.1610 26.8387 H 30 H 23.8616 29.2845 30.1199 H 31 H 25.1246 27.0603 27.8873 H 32 H 25.7110 33.3122 28.6037 H 33 H 19.4806 23.0741 27.5672 H 34 H 20.3884 23.0431 28.9829 H 35 H 26.6636 27.2491 24.1242 H 36 H 27.8059 28.4755 24.5890 H 37 H 29.5156 26.5158 24.9270 H 38 H 29.0755 27.0060 23.2813 H 39 H 28.3572 25.5545 23.9872 H 40 H 28.1612 25.3783 26.3874 H 41 H 27.2555 25.8503 27.7745 H 42 H 25.2194 25.0123 26.9255 H 43 H 26.3920 23.8495 26.3050 H 44 H 25.7406 25.0958 25.2291 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 7 1 6 4 5 1 7 5 6 2 8 6 18 1 9 7 8 1 10 8 9 2 11 8 14 1 12 9 10 1 13 10 13 2 14 10 21 1 15 11 13 1 16 11 14 1 17 11 16 2 18 12 15 2 19 12 16 1 20 14 15 1 21 17 18 am 22 18 19 2 23 18 20 2 24 21 22 1 25 21 24 1 26 22 23 1 27 24 25 1 28 1 26 1 29 2 27 1 30 4 28 1 31 5 29 1 32 7 30 1 33 9 31 1 34 12 32 1 35 17 33 1 36 17 34 1 37 22 35 1 38 22 36 1 39 23 37 1 40 23 38 1 41 23 39 1 42 24 40 1 43 24 41 1 44 25 42 1 45 25 43 1 46 25 44 1 @PROPERTY_DATA Total_Score | 8.0480 Crash | -1.3284 Polar | 3.9592 FragIndex | 1 FragRMSD | 0.278 @MOLECULE BindingDB_11454 52 55 0 0 0 SMALL NO_CHARGES @ATOM 1 C 21.4966 26.5755 27.7316 C 2 C 22.5589 27.4747 27.9069 C 3 C 22.8300 28.0655 29.1699 C 4 C 21.9524 27.7676 30.2348 C 5 C 20.9001 26.8491 30.0733 C 6 C 20.6751 26.2314 28.8214 C 7 N 23.8630 28.9223 29.4025 N 8 C 24.9434 29.1551 28.6349 C 9 C 25.6699 28.1431 28.0899 C 10 C 26.6570 28.4112 27.1322 C 11 C 26.3488 30.7067 27.5389 C 12 C 25.5939 32.5298 28.3063 C 13 N 26.9828 29.7099 26.8703 N 14 N 25.3558 30.4229 28.4143 N 15 N 24.8922 31.5415 28.8909 N 16 N 26.5058 32.0305 27.4553 N 17 S 19.4005 25.0635 28.6068 S 18 O 18.4728 24.9051 29.8907 O 19 O 18.4803 25.5460 27.4026 O 20 N 27.3022 27.4765 26.3926 N 21 C 27.2847 26.0354 26.5013 C 22 C 28.3539 25.4497 25.5213 C 23 C 27.9450 25.5918 24.0310 C 24 C 26.5270 25.0262 23.7233 C 25 C 25.4642 25.5399 24.7392 C 26 C 25.9176 25.3318 26.2124 C 27 N 26.5419 23.5523 23.6647 N 28 C 20.0876 23.4556 28.1763 C 29 H 21.3459 26.1686 26.8008 H 30 H 23.1180 27.7108 27.0848 H 31 H 22.0981 28.1908 31.1584 H 32 H 20.3059 26.6186 30.8741 H 33 H 23.8029 29.4340 30.2315 H 34 H 25.4539 27.2095 28.3167 H 35 H 25.4433 33.5202 28.4718 H 36 H 27.8936 27.8384 25.7170 H 37 H 27.5884 25.7807 27.5226 H 38 H 29.3079 25.9654 25.6613 H 39 H 28.5223 24.3956 25.7511 H 40 H 27.9605 26.6518 23.7628 H 41 H 28.6852 25.0883 23.3990 H 42 H 26.2414 25.3693 22.7236 H 43 H 25.2902 26.6104 24.5648 H 44 H 24.5174 25.0210 24.5634 H 45 H 26.0143 24.2602 26.4070 H 46 H 25.1398 25.6937 26.8863 H 47 H 27.2359 23.2356 22.9759 H 48 H 25.6143 23.2151 23.3738 H 49 H 26.7720 23.1649 24.5799 H 50 H 20.6262 23.5205 27.2288 H 51 H 19.2848 22.7206 28.0808 H 52 H 20.7753 23.1368 28.9614 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 7 1 6 4 5 1 7 5 6 2 8 6 17 1 9 7 8 1 10 8 9 2 11 8 14 1 12 9 10 1 13 10 13 2 14 10 20 1 15 11 13 1 16 11 14 1 17 11 16 2 18 12 15 2 19 12 16 1 20 14 15 1 21 17 18 2 22 17 19 2 23 17 28 1 24 21 20 1 25 21 22 1 26 21 26 1 27 22 23 1 28 23 24 1 29 24 25 1 30 24 27 1 31 25 26 1 32 1 29 1 33 2 30 1 34 4 31 1 35 5 32 1 36 7 33 1 37 9 34 1 38 12 35 1 39 20 36 1 40 21 37 1 41 22 38 1 42 22 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 27 49 1 53 28 50 1 54 28 51 1 55 28 52 1 @PROPERTY_DATA Total_Score | 8.9079 Crash | -1.6557 Polar | 4.0950 FragIndex | 1 FragRMSD | 0.272 @MOLECULE BindingDB_11455 59 63 0 0 0 SMALL NO_CHARGES @ATOM 1 C 20.9245 26.7757 30.1117 C 2 C 21.9880 27.6938 30.2501 C 3 C 22.7686 28.0777 29.1372 C 4 C 22.3810 27.5871 27.8667 C 5 C 21.3143 26.6871 27.7213 C 6 C 20.5899 26.2518 28.8468 C 7 N 23.8410 28.9001 29.3416 N 8 C 24.8577 29.1557 28.4967 C 9 C 25.4352 28.1746 27.7670 C 10 C 26.3790 28.4403 26.7887 C 11 C 26.3933 30.6752 27.5349 C 12 C 25.8743 32.4576 28.5603 C 13 N 26.8811 29.7084 26.7115 N 14 N 25.3948 30.3926 28.4047 N 15 N 25.0728 31.4849 29.0307 N 16 N 26.7030 31.9738 27.6229 N 17 S 19.3537 25.0406 28.6265 S 18 O 18.4293 24.8359 29.9056 O 19 O 18.4424 25.5195 27.4133 O 20 N 26.7973 27.5167 25.8842 N 21 C 26.3590 26.1704 25.5598 C 22 C 24.9442 25.5914 25.9489 C 23 C 24.6845 24.2453 25.2205 C 24 C 25.7923 23.2059 25.5559 C 25 C 27.2181 23.7612 25.2728 C 26 C 27.4647 25.1454 25.9409 C 27 N 25.5619 21.9761 24.7838 N 28 C 20.1614 23.5494 28.2168 C 29 C 21.5911 21.2004 27.5547 C 30 C 21.6103 21.6906 28.8748 C 31 C 20.8999 22.8610 29.2054 C 32 C 20.1455 23.0507 26.8937 C 33 C 20.8589 21.8821 26.5640 C 34 H 20.4081 26.4816 30.9445 H 35 H 22.2228 28.0432 31.1836 H 36 H 22.8665 27.8895 27.0234 H 37 H 21.0827 26.3411 26.7872 H 38 H 23.8807 29.3454 30.2029 H 39 H 25.2254 27.2456 27.9447 H 40 H 25.8420 33.4324 28.8586 H 41 H 27.4873 27.8500 25.2882 H 42 H 26.3458 26.2117 24.4657 H 43 H 24.8134 25.3744 27.0268 H 44 H 24.1745 26.3059 25.6447 H 45 H 23.7097 23.8527 25.5261 H 46 H 24.6485 24.4147 24.1396 H 47 H 25.7214 22.9453 26.6162 H 48 H 27.9658 23.0496 25.6363 H 49 H 27.3579 23.8633 24.1921 H 50 H 28.4442 25.5129 25.6192 H 51 H 27.4945 25.0359 27.0284 H 52 H 24.6391 21.5963 25.0116 H 53 H 26.2800 21.2844 25.0120 H 54 H 25.5995 22.1866 23.7835 H 55 H 22.1112 20.3529 27.3133 H 56 H 22.1454 21.1978 29.5940 H 57 H 20.9365 23.2138 30.1662 H 58 H 19.6268 23.5372 26.1582 H 59 H 20.8507 21.5312 25.6025 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 7 1 6 4 5 1 7 5 6 2 8 6 17 1 9 7 8 1 10 8 9 2 11 8 14 1 12 9 10 1 13 10 13 2 14 10 20 1 15 11 13 1 16 11 14 1 17 11 16 2 18 12 15 2 19 12 16 1 20 14 15 1 21 17 18 2 22 17 19 2 23 17 28 1 24 21 20 1 25 21 22 1 26 21 26 1 27 22 23 1 28 23 24 1 29 24 25 1 30 24 27 1 31 25 26 1 32 28 31 2 33 28 32 1 34 29 30 2 35 29 33 1 36 30 31 1 37 32 33 2 38 1 34 1 39 2 35 1 40 4 36 1 41 5 37 1 42 7 38 1 43 9 39 1 44 12 40 1 45 20 41 1 46 21 42 1 47 22 43 1 48 22 44 1 49 23 45 1 50 23 46 1 51 24 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 27 54 1 59 29 55 1 60 30 56 1 61 31 57 1 62 32 58 1 63 33 59 1 @PROPERTY_DATA Total_Score | 8.9931 Crash | -1.1170 Polar | 4.1104 FragIndex | 1 FragRMSD | 0.271 @MOLECULE BindingDB_24632 26 27 0 0 0 SMALL NO_CHARGES @ATOM 1 C 26.8000 31.8761 27.8063 C 2 C 25.7812 32.3969 28.5914 C 3 C 26.4888 30.5287 27.6978 C 4 C 26.5746 28.3287 27.0265 C 5 C 24.8098 29.0385 28.4555 C 6 C 25.4225 28.0528 27.7393 C 7 N 27.0984 29.5448 26.9973 N 8 Cl 27.3609 27.1466 26.1547 Cl 9 N 25.3606 30.2836 28.4014 N 10 N 24.9460 31.3977 28.9317 N 11 C 27.8159 32.4651 27.2565 C 12 N 28.7223 32.9703 26.7604 N 13 N 23.7205 28.8907 29.1774 N 14 C 22.9089 27.7557 29.3869 C 15 C 22.2958 27.7958 30.8147 C 16 C 21.7774 27.7129 28.3183 C 17 H 25.6701 33.3779 28.8534 H 18 H 25.0385 27.1401 27.7019 H 19 H 23.3586 29.6799 29.5254 H 20 H 23.4981 26.8413 29.3195 H 21 H 23.0927 27.8190 31.5635 H 22 H 21.6946 26.9000 30.9913 H 23 H 21.6584 28.6713 30.9574 H 24 H 21.1408 28.5980 28.3831 H 25 H 21.1535 26.8269 28.4622 H 26 H 22.2076 27.6669 27.3131 H @BOND 1 1 2 1 2 1 3 2 3 1 11 1 4 2 10 2 5 3 7 1 6 3 9 1 7 4 6 1 8 4 7 2 9 4 8 1 10 5 6 2 11 5 9 1 12 5 13 1 13 9 10 1 14 11 12 3 15 13 14 1 16 14 15 1 17 14 16 1 18 2 17 1 19 6 18 1 20 13 19 1 21 14 20 1 22 15 21 1 23 15 22 1 24 15 23 1 25 16 24 1 26 16 25 1 27 16 26 1 @PROPERTY_DATA Total_Score | 6.4398 Crash | -0.8627 Polar | 2.9953 FragIndex | 1 FragRMSD | 0.373