@MOLECULE BindingDB_19569 67 70 0 0 0 SMALL NO_CHARGES @ATOM 1 C -21.7877 -1.0713 36.5543 C 2 C -22.1580 -2.3257 36.0264 C 3 C -21.8319 -3.4926 36.7594 C 4 C -21.1252 -3.4036 37.9747 C 5 C -20.7473 -2.1507 38.4818 C 6 C -21.0601 -0.9823 37.7546 C 7 O -20.0379 -2.0716 39.6492 O 8 C -20.8502 -1.7700 40.7944 C 9 N -22.8775 -2.3357 34.8746 N 10 C -22.3424 -2.4873 33.5523 C 11 C -21.6278 -3.7951 33.1307 C 12 N -22.2154 -5.0639 33.4311 N 13 C -23.4024 -5.3793 33.9508 C 14 O -24.2452 -4.5440 34.2387 O 15 C -23.7578 -6.7897 34.0962 C 16 N -24.3457 -6.9964 35.3930 N 17 C -23.7380 -7.4529 36.4753 C 18 O -22.5248 -7.6132 36.4896 O 19 C -24.7430 -7.2319 32.9736 C 20 C -25.2304 -8.7343 32.8789 C 21 C -24.5470 -9.5302 31.7205 C 22 C -25.2078 -9.6117 34.1705 C 23 C -23.8027 -10.1609 34.5446 C 24 C -23.1395 -10.8891 33.3592 C 25 C -23.1183 -9.9995 32.0943 C 26 C -24.4862 -7.7685 37.5672 C 27 C -24.0651 -8.4858 38.6155 C 28 C -25.0886 -8.5793 39.4861 C 29 C -27.3776 -7.7873 39.5419 C 30 C -27.5458 -8.4049 40.7967 C 31 C -26.4811 -9.1186 41.3960 C 32 C -25.2312 -9.1962 40.7394 C 33 C -26.1343 -7.8858 38.8931 C 34 O -25.7723 -7.3774 37.6840 O 35 Cl -26.7003 -9.8886 42.8860 Cl 36 H -22.0088 -0.2121 36.0484 H 37 H -22.1578 -4.4058 36.4551 H 38 H -20.9172 -4.2576 38.5013 H 39 H -20.7891 -0.0667 38.1174 H 40 H -21.3386 -0.7965 40.6956 H 41 H -20.2018 -1.7352 41.6674 H 42 H -21.6083 -2.5404 40.9589 H 43 H -23.6504 -1.7529 34.8839 H 44 H -23.1537 -2.3034 32.8541 H 45 H -21.6291 -1.6677 33.4121 H 46 H -21.5143 -3.7577 32.0448 H 47 H -20.6131 -3.7901 33.5365 H 48 H -21.6524 -5.8163 33.1870 H 49 H -22.8614 -7.4023 34.0105 H 50 H -25.3088 -6.8850 35.4395 H 51 H -25.6338 -6.6017 33.0624 H 52 H -24.2966 -6.9594 32.0125 H 53 H -26.2838 -8.6718 32.5856 H 54 H -25.1576 -10.4088 31.4816 H 55 H -24.5016 -8.9285 30.8149 H 56 H -25.6442 -9.0729 35.0111 H 57 H -25.8529 -10.4787 33.9913 H 58 H -23.1348 -9.3596 34.8404 H 59 H -23.9032 -10.8597 35.3952 H 60 H -22.1128 -11.1376 33.6288 H 61 H -23.6782 -11.8179 33.1513 H 62 H -22.6912 -10.5635 31.2629 H 63 H -22.4829 -9.1265 32.2681 H 64 H -23.1684 -8.8974 38.7447 H 65 H -28.1469 -7.2748 39.1089 H 66 H -28.4496 -8.3393 41.2751 H 67 H -24.4444 -9.6969 41.1619 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 2 9 1 5 3 4 2 6 4 5 1 7 5 6 2 8 5 7 1 9 7 8 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 am 14 13 14 2 15 13 15 1 16 15 16 1 17 15 19 1 18 16 17 am 19 17 18 2 20 17 26 1 21 19 20 1 22 20 21 1 23 20 22 1 24 21 25 1 25 22 23 1 26 23 24 1 27 24 25 1 28 26 27 2 29 26 34 1 30 27 28 1 31 28 32 2 32 28 33 1 33 29 30 1 34 29 33 2 35 30 31 2 36 31 32 1 37 31 35 1 38 33 34 1 39 1 36 1 40 3 37 1 41 4 38 1 42 6 39 1 43 8 40 1 44 8 41 1 45 8 42 1 46 9 43 1 47 10 44 1 48 10 45 1 49 11 46 1 50 11 47 1 51 12 48 1 52 15 49 1 53 16 50 1 54 19 51 1 55 19 52 1 56 20 53 1 57 21 54 1 58 21 55 1 59 22 56 1 60 22 57 1 61 23 58 1 62 23 59 1 63 24 60 1 64 24 61 1 65 25 62 1 66 25 63 1 67 27 64 1 68 29 65 1 69 30 66 1 70 32 67 1 @PROPERTY_DATA Total_Score | 7.2833 Crash | -2.8814 Polar | 2.4054 FragIndex | 1 FragRMSD | 1.429 @MOLECULE BindingDB_19702 67 70 0 0 0 SMALL NO_CHARGES @ATOM 1 C -19.7839 1.0543 29.5669 C 2 C -19.7918 -0.1675 30.3033 C 3 C -20.0191 -0.0947 31.7084 C 4 C -20.2578 1.1307 32.3408 C 5 C -20.3023 2.3360 31.5833 C 6 C -20.0740 2.2688 30.1891 C 7 O -20.6160 3.5084 32.1995 O 8 C -19.5051 4.2846 32.6781 C 9 F -20.0380 5.3724 33.3188 F 10 F -18.7196 3.6073 33.5896 F 11 F -18.7003 4.7679 31.6682 F 12 N -19.6352 -1.3046 29.5971 N 13 C -20.5954 -2.3586 29.6022 C 14 C -20.2710 -3.6423 30.4189 C 15 N -20.8707 -3.9002 31.6971 N 16 C -21.6638 -3.1931 32.4990 C 17 C -21.9488 -3.6760 33.8431 C 18 O -22.2318 -2.1751 32.1021 O 19 N -22.3793 -5.0427 33.7188 N 20 C -23.6301 -5.4716 33.7689 C 21 O -24.5881 -4.7210 33.9249 O 22 C -20.7697 -3.5026 34.8606 C 23 C -19.4748 -4.3755 34.7003 C 24 C -18.1791 -3.6114 35.1112 C 25 C -18.0524 -3.4306 36.6446 C 26 C -18.0882 -4.8053 37.3665 C 27 C -19.3485 -5.6233 36.9994 C 28 C -19.5237 -5.7431 35.4544 C 29 C -23.8532 -6.8165 33.5605 C 30 C -25.0530 -7.3995 33.1259 C 31 O -22.9273 -7.7909 33.7720 O 32 C -24.8442 -8.7607 33.1131 C 33 C -23.5252 -8.9769 33.5239 C 34 C -25.1959 -11.1353 32.9140 C 35 C -23.8700 -11.3631 33.3467 C 36 C -23.0199 -10.2784 33.6463 C 37 C -25.6904 -9.8268 32.7781 C 38 H -19.6354 1.0306 28.5513 H 39 H -19.9819 -0.9560 32.2693 H 40 H -20.4373 1.1610 33.3549 H 41 H -20.1203 3.1307 29.6331 H 42 H -19.1381 -1.2133 28.7828 H 43 H -21.5646 -1.9318 29.8705 H 44 H -20.6958 -2.6554 28.5523 H 45 H -20.5511 -4.4982 29.8048 H 46 H -19.1954 -3.6945 30.5518 H 47 H -20.6846 -4.8102 32.0098 H 48 H -22.7723 -3.0776 34.2430 H 49 H -21.7051 -5.6815 33.4536 H 50 H -20.5040 -2.4390 34.8432 H 51 H -21.1826 -3.6859 35.8597 H 52 H -19.3571 -4.6156 33.6435 H 53 H -17.3104 -4.1653 34.7540 H 54 H -18.1473 -2.6303 34.6254 H 55 H -17.1074 -2.9276 36.8762 H 56 H -18.8712 -2.8080 37.0122 H 57 H -17.1959 -5.3776 37.0860 H 58 H -18.0538 -4.6461 38.4526 H 59 H -19.2594 -6.6295 37.4318 H 60 H -20.2300 -5.1489 37.4415 H 61 H -20.4575 -6.2689 35.2474 H 62 H -18.7164 -6.3763 35.0807 H 63 H -25.9133 -6.9030 32.8788 H 64 H -25.7977 -11.9230 32.6852 H 65 H -23.5302 -12.3210 33.4514 H 66 H -22.0619 -10.4287 33.9555 H 67 H -26.6519 -9.6515 32.4592 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 2 12 1 5 3 4 2 6 4 5 1 7 5 6 2 8 5 7 1 9 7 8 1 10 8 9 1 11 8 10 1 12 8 11 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 am 17 16 17 1 18 16 18 2 19 17 19 1 20 17 22 1 21 19 20 am 22 20 21 2 23 20 29 1 24 22 23 1 25 23 24 1 26 23 28 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 29 30 2 32 29 31 1 33 30 32 1 34 31 33 1 35 32 33 2 36 32 37 1 37 33 36 1 38 34 35 1 39 34 37 2 40 35 36 2 41 1 38 1 42 3 39 1 43 4 40 1 44 6 41 1 45 12 42 1 46 13 43 1 47 13 44 1 48 14 45 1 49 14 46 1 50 15 47 1 51 17 48 1 52 19 49 1 53 22 50 1 54 22 51 1 55 23 52 1 56 24 53 1 57 24 54 1 58 25 55 1 59 25 56 1 60 26 57 1 61 26 58 1 62 27 59 1 63 27 60 1 64 28 61 1 65 28 62 1 66 30 63 1 67 34 64 1 68 35 65 1 69 36 66 1 70 37 67 1 @PROPERTY_DATA Total_Score | 5.8894 Crash | -2.6757 Polar | 2.8098 FragIndex | 1 FragRMSD | 1.165 @MOLECULE BindingDB_19769 67 70 0 0 0 SMALL NO_CHARGES @ATOM 1 C -21.0655 -3.1320 32.5721 C 2 C -22.3177 -3.3750 33.2930 C 3 C -22.3718 -2.5871 34.6386 C 4 C -21.5440 -3.1340 35.8358 C 5 C -20.1492 -3.7323 35.5143 C 6 C -19.7626 -3.5711 33.0603 C 7 O -21.1088 -2.5142 31.5146 O 8 N -19.4871 -3.1038 34.3985 N 9 C -19.3656 -0.3223 33.6278 C 10 C -19.8450 0.4918 31.4350 C 11 C -19.9897 0.8049 34.2022 C 12 C -20.5425 1.7866 33.3603 C 13 C -20.4748 1.6336 31.9631 C 14 N -19.3192 -0.4368 32.2747 N 15 S -18.7062 -1.6102 34.5933 S 16 O -18.7134 -1.1713 36.1227 O 17 O -17.1648 -1.8052 34.2513 O 18 N -22.5136 -4.7912 33.4480 N 19 C -23.5797 -5.4102 33.9438 C 20 O -24.5933 -4.7799 34.2376 O 21 C -23.5677 -6.8628 34.0888 C 22 C -24.2656 -7.5482 32.8748 C 23 C -24.4575 -9.0999 32.9830 C 24 C -25.4259 -9.6168 31.8842 C 25 C -23.1215 -9.8886 32.9116 C 26 N -24.2145 -7.2054 35.3293 N 27 C -23.6770 -7.7953 36.3870 C 28 O -22.5034 -8.1424 36.3979 O 29 C -24.4429 -8.0047 37.5170 C 30 C -24.0332 -8.5795 38.7263 C 31 O -25.7538 -7.6659 37.6295 O 32 C -26.1798 -8.0058 38.8700 C 33 C -25.1254 -8.5798 39.5752 C 34 C -25.2928 -9.0330 40.8945 C 35 C -26.5622 -8.9012 41.4988 C 36 C -27.6355 -8.3215 40.7854 C 37 C -27.4479 -7.8683 39.4626 C 38 H -23.1460 -3.0023 32.6752 H 39 H -22.0627 -1.5637 34.4391 H 40 H -23.4139 -2.5245 34.9583 H 41 H -21.4121 -2.3151 36.5454 H 42 H -22.1293 -3.9021 36.3466 H 43 H -19.5160 -3.6779 36.4022 H 44 H -20.2685 -4.7989 35.3113 H 45 H -19.7327 -4.6623 33.0371 H 46 H -18.9697 -3.2479 32.3757 H 47 H -19.7893 0.3538 30.4239 H 48 H -20.0550 0.9151 35.2159 H 49 H -20.9995 2.6090 33.7620 H 50 H -20.8751 2.3400 31.3417 H 51 H -21.7961 -5.3686 33.1336 H 52 H -22.5284 -7.2064 34.0974 H 53 H -25.2490 -7.0837 32.7511 H 54 H -23.6938 -7.3265 31.9687 H 55 H -24.9274 -9.3214 33.9484 H 56 H -26.3756 -9.0812 31.9293 H 57 H -25.6335 -10.6757 32.0353 H 58 H -24.9952 -9.4784 30.8895 H 59 H -22.6559 -9.7777 31.9308 H 60 H -23.3050 -10.9468 33.0902 H 61 H -22.4227 -9.5431 33.6692 H 62 H -25.1482 -6.9579 35.4078 H 63 H -23.1039 -8.9307 38.9525 H 64 H -24.5146 -9.4529 41.4055 H 65 H -26.7061 -9.2293 42.4577 H 66 H -28.5535 -8.2341 41.2293 H 67 H -28.2268 -7.4572 38.9390 H @BOND 1 1 2 1 2 1 6 1 3 1 7 2 4 2 3 1 5 2 18 1 6 3 4 1 7 4 5 1 8 5 8 1 9 6 8 1 10 8 15 1 11 9 11 2 12 9 14 1 13 9 15 1 14 10 13 1 15 10 14 2 16 11 12 1 17 12 13 2 18 15 16 2 19 15 17 2 20 18 19 am 21 19 20 2 22 19 21 1 23 21 22 1 24 21 26 1 25 22 23 1 26 23 24 1 27 23 25 1 28 26 27 am 29 27 28 2 30 27 29 1 31 29 30 2 32 29 31 1 33 30 33 1 34 31 32 1 35 32 33 2 36 32 37 1 37 33 34 1 38 34 35 2 39 35 36 1 40 36 37 2 41 2 38 1 42 3 39 1 43 3 40 1 44 4 41 1 45 4 42 1 46 5 43 1 47 5 44 1 48 6 45 1 49 6 46 1 50 10 47 1 51 11 48 1 52 12 49 1 53 13 50 1 54 18 51 1 55 21 52 1 56 22 53 1 57 22 54 1 58 23 55 1 59 24 56 1 60 24 57 1 61 24 58 1 62 25 59 1 63 25 60 1 64 25 61 1 65 26 62 1 66 30 63 1 67 34 64 1 68 35 65 1 69 36 66 1 70 37 67 1 @PROPERTY_DATA Total_Score | 7.3232 Crash | -1.3071 Polar | 2.3299 FragIndex | 1 FragRMSD | 1.133 @MOLECULE BindingDB_19770 70 73 0 0 0 SMALL NO_CHARGES @ATOM 1 C -21.2026 -5.4298 36.0815 C 2 C -21.9359 -4.1630 36.1486 C 3 C -23.6145 -4.5774 34.1713 C 4 C -22.9551 -5.7829 33.4492 C 5 C -21.0048 -6.2262 34.8863 C 6 O -20.8245 -5.9185 37.1467 O 7 N -22.2607 -6.6685 34.3458 N 8 C -24.2329 -8.8280 34.2753 C 9 C -26.1023 -8.7886 32.7852 C 10 C -24.1788 -10.2368 34.2032 C 11 C -25.0992 -10.9136 33.3779 C 12 C -26.0661 -10.1882 32.6579 C 13 N -25.1861 -8.1680 33.5706 N 14 S -23.1150 -7.8691 35.2032 S 15 O -22.0839 -8.8746 35.8809 O 16 O -23.9001 -7.2049 36.4157 O 17 N -21.2396 -3.0901 36.8112 N 18 C -19.9567 -2.9334 37.1005 C 19 O -19.0939 -3.7083 36.7007 O 20 C -19.5136 -1.7491 37.8150 C 21 C -20.4183 -1.2691 38.9982 C 22 C -20.9834 -2.3664 39.9601 C 23 C -19.8704 -3.1408 40.7174 C 24 C -22.0056 -1.7607 40.9600 C 25 N -19.4531 -0.7112 36.8274 N 26 C -18.3778 -0.2298 36.2212 C 27 O -17.2526 -0.6314 36.4974 O 28 C -18.5050 0.7441 35.2518 C 29 C -19.6806 1.3739 34.8343 C 30 O -17.4607 1.2643 34.5501 O 31 C -17.9442 2.2065 33.7068 C 32 C -19.3245 2.2992 33.8708 C 33 C -20.0884 3.2162 33.1311 C 34 C -19.4221 4.0335 32.1937 C 35 C -18.0208 3.9454 32.0227 C 36 C -17.2703 3.0277 32.7873 C 37 C -22.6306 -3.5771 34.8600 C 38 C -21.6910 -2.8516 33.8495 C 39 H -22.7619 -4.3923 36.8302 H 40 H -24.2132 -4.0235 33.4417 H 41 H -24.3140 -4.9601 34.9180 H 42 H -23.7179 -6.3255 32.8955 H 43 H -22.2735 -5.4062 32.6813 H 44 H -20.4309 -5.6461 34.1623 H 45 H -20.3847 -7.0948 35.1070 H 46 H -26.7870 -8.2318 32.2738 H 47 H -23.4771 -10.7698 34.7224 H 48 H -25.0535 -11.9307 33.2920 H 49 H -26.7228 -10.6701 32.0419 H 50 H -21.8154 -2.3603 37.0895 H 51 H -18.5188 -1.9562 38.2243 H 52 H -19.8506 -0.5446 39.5956 H 53 H -21.2726 -0.7247 38.5794 H 54 H -21.5374 -3.0978 39.3635 H 55 H -19.2011 -3.6342 40.0143 H 56 H -20.3139 -3.9105 41.3508 H 57 H -19.2864 -2.4636 41.3441 H 58 H -21.5073 -1.0904 41.6644 H 59 H -22.5040 -2.5535 41.5232 H 60 H -22.7768 -1.1942 40.4310 H 61 H -20.3103 -0.3638 36.5256 H 62 H -20.6279 1.2076 35.1762 H 63 H -21.1004 3.2849 33.2643 H 64 H -19.9598 4.6898 31.6297 H 65 H -17.5518 4.5468 31.3400 H 66 H -16.2570 2.9575 32.6732 H 67 H -23.2787 -2.7738 35.2343 H 68 H -21.1942 -2.0063 34.3259 H 69 H -22.2812 -2.4578 33.0194 H 70 H -20.9271 -3.5089 33.4448 H @BOND 1 1 2 1 2 1 5 1 3 1 6 2 4 2 17 1 5 2 37 1 6 3 4 1 7 3 37 1 8 4 7 1 9 5 7 1 10 7 14 1 11 8 10 2 12 8 13 1 13 8 14 1 14 9 12 1 15 9 13 2 16 10 11 1 17 11 12 2 18 14 15 2 19 14 16 2 20 17 18 am 21 18 19 2 22 18 20 1 23 20 21 1 24 20 25 1 25 21 22 1 26 22 23 1 27 22 24 1 28 25 26 am 29 26 27 2 30 26 28 1 31 28 29 2 32 28 30 1 33 29 32 1 34 30 31 1 35 31 32 2 36 31 36 1 37 32 33 1 38 33 34 2 39 34 35 1 40 35 36 2 41 37 38 1 42 2 39 1 43 3 40 1 44 3 41 1 45 4 42 1 46 4 43 1 47 5 44 1 48 5 45 1 49 9 46 1 50 10 47 1 51 11 48 1 52 12 49 1 53 17 50 1 54 20 51 1 55 21 52 1 56 21 53 1 57 22 54 1 58 23 55 1 59 23 56 1 60 23 57 1 61 24 58 1 62 24 59 1 63 24 60 1 64 25 61 1 65 29 62 1 66 33 63 1 67 34 64 1 68 35 65 1 69 36 66 1 70 37 67 1 71 38 68 1 72 38 69 1 73 38 70 1 @PROPERTY_DATA Total_Score | 2.1582 Crash | -1.7364 Polar | 0.0243 FragIndex | 1 FragRMSD | 1.066 @MOLECULE BindingDB_19771 70 73 0 0 0 SMALL NO_CHARGES @ATOM 1 C -22.7160 -5.3127 36.4112 C 2 C -21.2809 -5.0276 36.4380 C 3 C -20.7851 -6.7147 38.4095 C 4 C -22.0935 -7.5412 38.5679 C 5 C -23.4644 -5.6469 37.6108 C 6 O -23.3087 -5.3116 35.3421 O 7 N -23.2988 -7.0404 37.9419 N 8 C -24.5627 -9.0073 36.2083 C 9 C -25.6365 -9.4531 34.1263 C 10 C -23.5729 -9.9811 35.9327 C 11 C -23.6436 -10.6975 34.7225 C 12 C -24.6727 -10.4297 33.8026 C 13 N -25.5469 -8.7855 35.3000 N 14 S -24.5839 -8.1243 37.6972 S 15 O -24.6190 -9.1799 38.8941 O 16 O -25.9813 -7.3812 37.8688 O 17 N -21.0873 -3.7853 37.1537 N 18 C -19.9606 -3.0714 37.1889 C 19 O -18.9486 -3.5161 36.6428 O 20 C -19.8588 -1.7399 37.7946 C 21 C -20.9948 -1.2458 38.7586 C 22 C -20.9759 -1.8252 40.2123 C 23 C -22.2223 -1.3345 41.0036 C 24 C -20.8794 -3.3722 40.2766 C 25 N -19.7635 -0.7937 36.7094 N 26 C -18.6562 -0.3613 36.1171 C 27 O -17.5562 -0.8035 36.4245 O 28 C -18.7095 0.6374 35.1630 C 29 C -19.8291 1.3331 34.7061 C 30 O -17.6062 1.1349 34.5376 O 31 C -17.9987 2.1255 33.7073 C 32 C -19.3795 2.2766 33.7980 C 33 C -20.0498 3.2594 33.0509 C 34 C -19.2895 4.0803 32.1872 C 35 C -17.8841 3.9251 32.0939 C 36 C -17.2312 2.9433 32.8634 C 37 C -20.4269 -6.2429 36.9667 C 38 C -20.3901 -7.4133 35.9363 C 39 H -20.9606 -4.8231 35.4122 H 40 H -20.8376 -5.8417 39.0675 H 41 H -19.9602 -7.3259 38.7864 H 42 H -21.8783 -8.5460 38.1830 H 43 H -22.2972 -7.6414 39.6403 H 44 H -23.1300 -5.0364 38.4541 H 45 H -24.5184 -5.3843 37.4650 H 46 H -26.3990 -9.2485 33.4789 H 47 H -22.8308 -10.1817 36.6020 H 48 H -22.9434 -11.4163 34.5131 H 49 H -24.7329 -10.9470 32.9240 H 50 H -21.8811 -3.4004 37.5581 H 51 H -18.9210 -1.7169 38.3663 H 52 H -20.9024 -0.1551 38.8530 H 53 H -21.9677 -1.4350 38.2975 H 54 H -20.0881 -1.4241 40.7107 H 55 H -22.2667 -0.2432 41.0005 H 56 H -22.1583 -1.6700 42.0411 H 57 H -23.1437 -1.7234 40.5647 H 58 H -21.7343 -3.8362 39.7805 H 59 H -20.8641 -3.7031 41.3156 H 60 H -19.9589 -3.7224 39.8067 H 61 H -20.5994 -0.4110 36.4062 H 62 H -20.7985 1.1979 34.9991 H 63 H -21.0653 3.3758 33.1198 H 64 H -19.7559 4.7897 31.6264 H 65 H -17.3473 4.5292 31.4698 H 66 H -16.2183 2.8225 32.8068 H 67 H -19.3868 -5.8863 37.0262 H 68 H -21.4033 -7.7824 35.7385 H 69 H -19.7703 -8.2329 36.3204 H 70 H -19.9572 -7.0598 34.9949 H @BOND 1 1 2 1 2 1 5 1 3 1 6 2 4 2 17 1 5 2 37 1 6 3 4 1 7 3 37 1 8 4 7 1 9 5 7 1 10 7 14 1 11 8 10 2 12 8 13 1 13 8 14 1 14 9 12 1 15 9 13 2 16 10 11 1 17 11 12 2 18 14 15 2 19 14 16 2 20 17 18 am 21 18 19 2 22 18 20 1 23 20 21 1 24 20 25 1 25 21 22 1 26 22 23 1 27 22 24 1 28 25 26 am 29 26 27 2 30 26 28 1 31 28 29 2 32 28 30 1 33 29 32 1 34 30 31 1 35 31 32 2 36 31 36 1 37 32 33 1 38 33 34 2 39 34 35 1 40 35 36 2 41 37 38 1 42 2 39 1 43 3 40 1 44 3 41 1 45 4 42 1 46 4 43 1 47 5 44 1 48 5 45 1 49 9 46 1 50 10 47 1 51 11 48 1 52 12 49 1 53 17 50 1 54 20 51 1 55 21 52 1 56 21 53 1 57 22 54 1 58 23 55 1 59 23 56 1 60 23 57 1 61 24 58 1 62 24 59 1 63 24 60 1 64 25 61 1 65 29 62 1 66 33 63 1 67 34 64 1 68 35 65 1 69 36 66 1 70 37 67 1 71 38 68 1 72 38 69 1 73 38 70 1 @PROPERTY_DATA Total_Score | 1.6640 Crash | -1.6595 Polar | 0.8058 FragIndex | 1 FragRMSD | 1.034 @MOLECULE BindingDB_19772 70 73 0 0 0 SMALL NO_CHARGES @ATOM 1 C -21.3621 -2.4079 41.7143 C 2 C -20.5188 -2.9208 40.6298 C 3 C -21.3764 -5.4306 40.5138 C 4 C -22.2628 -5.5020 41.7847 C 5 C -22.0744 -3.2078 42.7023 C 6 O -21.4862 -1.1897 41.7849 O 7 N -22.8687 -4.2352 42.0946 N 8 C -25.1783 -5.0499 40.5372 C 9 C -26.6439 -6.9309 40.6338 C 10 C -25.0298 -5.2081 39.1445 C 11 C -25.7127 -6.2584 38.5012 C 12 C -26.5338 -7.1253 39.2458 C 13 N -25.9744 -5.9101 41.2243 N 14 S -24.3696 -3.8092 41.4342 S 15 O -25.3340 -3.4428 42.6451 O 16 O -24.2272 -2.5190 40.5103 O 17 N -21.1016 -2.5347 39.3645 N 18 C -20.4370 -2.2546 38.2475 C 19 O -19.2153 -2.3262 38.2322 O 20 C -21.1276 -2.0026 36.9841 C 21 C -21.1133 -3.2810 36.0782 C 22 C -21.4798 -3.0901 34.5659 C 23 C -20.9865 -4.2974 33.7117 C 24 C -22.9988 -2.8675 34.3283 C 25 N -20.6618 -0.8050 36.3299 N 26 C -19.5071 -0.6252 35.7046 C 27 O -18.6594 -1.5082 35.6583 O 28 C -19.2816 0.5374 34.9969 C 29 C -18.1330 0.8273 34.2563 C 30 O -20.1472 1.5806 34.8778 O 31 C -19.5750 2.5179 34.0827 C 32 C -18.3185 2.0706 33.6810 C 33 C -17.4857 2.8443 32.8559 C 34 C -17.9358 4.1167 32.4557 C 35 C -19.2072 4.5790 32.8586 C 36 C -20.0465 3.7743 33.6626 C 37 C -20.1567 -4.4537 40.5860 C 38 C -19.1119 -4.8663 41.6693 C 39 H -19.5638 -2.3973 40.7503 H 40 H -21.0037 -6.4422 40.3093 H 41 H -22.0038 -5.1532 39.6619 H 42 H -23.0252 -6.2722 41.6372 H 43 H -21.6610 -5.8514 42.6257 H 44 H -21.3523 -3.6271 43.4002 H 45 H -22.7203 -2.5720 43.3156 H 46 H -27.2259 -7.5513 41.2020 H 47 H -24.4303 -4.5874 38.6009 H 48 H -25.6126 -6.3933 37.4912 H 49 H -27.0313 -7.8963 38.7878 H 50 H -22.0662 -2.5325 39.3092 H 51 H -22.1744 -1.8009 37.2066 H 52 H -20.1111 -3.7290 36.1309 H 53 H -21.8076 -4.0304 36.5053 H 54 H -20.9550 -2.2064 34.1835 H 55 H -19.9028 -4.4153 33.8042 H 56 H -21.2117 -4.1301 32.6460 H 57 H -21.4687 -5.2291 34.0276 H 58 H -23.5624 -3.7794 34.5213 H 59 H -23.1678 -2.5630 33.2909 H 60 H -23.3764 -2.0702 34.9765 H 61 H -21.2750 -0.0496 36.3203 H 62 H -17.3071 0.2326 34.1438 H 63 H -16.5648 2.4947 32.5737 H 64 H -17.3346 4.7016 31.8709 H 65 H -19.5174 5.5074 32.5649 H 66 H -20.9659 4.1103 33.9481 H 67 H -19.6239 -4.6103 39.6409 H 68 H -18.2071 -4.2613 41.5674 H 69 H -18.8308 -5.9154 41.5520 H 70 H -19.4952 -4.7274 42.6794 H @BOND 1 1 2 1 2 1 5 1 3 1 6 2 4 2 17 1 5 2 37 1 6 3 4 1 7 3 37 1 8 4 7 1 9 5 7 1 10 7 14 1 11 8 10 2 12 8 13 1 13 8 14 1 14 9 12 1 15 9 13 2 16 10 11 1 17 11 12 2 18 14 15 2 19 14 16 2 20 17 18 am 21 18 19 2 22 18 20 1 23 20 21 1 24 20 25 1 25 21 22 1 26 22 23 1 27 22 24 1 28 25 26 am 29 26 27 2 30 26 28 1 31 28 29 2 32 28 30 1 33 29 32 1 34 30 31 1 35 31 32 2 36 31 36 1 37 32 33 1 38 33 34 2 39 34 35 1 40 35 36 2 41 37 38 1 42 2 39 1 43 3 40 1 44 3 41 1 45 4 42 1 46 4 43 1 47 5 44 1 48 5 45 1 49 9 46 1 50 10 47 1 51 11 48 1 52 12 49 1 53 17 50 1 54 20 51 1 55 21 52 1 56 21 53 1 57 22 54 1 58 23 55 1 59 23 56 1 60 23 57 1 61 24 58 1 62 24 59 1 63 24 60 1 64 25 61 1 65 29 62 1 66 33 63 1 67 34 64 1 68 35 65 1 69 36 66 1 70 37 67 1 71 38 68 1 72 38 69 1 73 38 70 1 @PROPERTY_DATA Total_Score | 1.5836 Crash | -1.6866 Polar | 1.1410 FragIndex | 1 FragRMSD | 1.296 @MOLECULE BindingDB_19773 70 73 0 0 0 SMALL NO_CHARGES @ATOM 1 C -19.0503 -1.6537 40.3208 C 2 C -20.3286 -2.3723 40.2106 C 3 C -21.7421 -0.5996 41.5823 C 4 C -20.5850 0.4268 41.6793 C 5 C -18.8811 -0.2461 39.9707 C 6 O -18.0689 -2.2583 40.7675 O 7 N -19.9552 0.6250 40.3929 N 8 C -21.8752 2.7427 39.7387 C 9 C -23.2216 4.0051 41.2621 C 10 C -22.9410 2.7099 38.8045 C 11 C -24.1572 3.3273 39.1340 C 12 C -24.3115 3.9755 40.3782 C 13 N -22.0483 3.3939 40.9163 N 14 S -20.3495 1.9694 39.4390 S 15 O -19.2109 3.0784 39.5955 O 16 O -20.3654 1.5161 37.9027 O 17 N -21.0182 -2.1335 38.9673 N 18 C -20.5478 -2.3568 37.7472 C 19 O -19.4024 -2.7706 37.5828 O 20 C -21.3693 -2.0241 36.5769 C 21 C -21.6550 -3.2499 35.6575 C 22 C -22.6727 -2.9990 34.4872 C 23 C -22.0156 -2.4484 33.1882 C 24 C -23.4608 -4.2957 34.1548 C 25 N -20.8345 -0.8825 35.8833 N 26 C -19.6279 -0.7227 35.3906 C 27 O -18.7534 -1.6001 35.4411 O 28 C -19.3371 0.4595 34.7574 C 29 C -18.1009 0.8172 34.2278 C 30 O -20.2419 1.4533 34.5414 O 31 C -19.5944 2.4392 33.8795 C 32 C -18.2732 2.0692 33.6757 C 33 C -17.3581 2.9111 33.0188 C 34 C -17.8109 4.1608 32.5692 C 35 C -19.1565 4.5468 32.7734 C 36 C -20.0602 3.6827 33.4292 C 37 C -21.2639 -2.0772 41.4345 C 38 C -22.4927 -3.0348 41.4431 C 39 H -20.1068 -3.4411 40.2322 H 40 H -22.3273 -0.5166 42.5029 H 41 H -22.4025 -0.3265 40.7535 H 42 H -20.9877 1.3676 42.0706 H 43 H -19.8510 0.0904 42.4182 H 44 H -17.9541 0.1439 40.4032 H 45 H -18.7501 -0.2027 38.8829 H 46 H -23.3012 4.4688 42.1710 H 47 H -22.8296 2.2493 37.8975 H 48 H -24.9347 3.3003 38.4734 H 49 H -25.1984 4.4255 40.6218 H 50 H -21.9553 -1.8742 39.0198 H 51 H -22.3445 -1.6818 36.9207 H 52 H -20.7192 -3.6482 35.2518 H 53 H -22.0614 -4.0244 36.3174 H 54 H -23.4149 -2.2608 34.8116 H 55 H -21.5209 -1.4940 33.3671 H 56 H -22.7756 -2.2798 32.4187 H 57 H -21.2744 -3.1471 32.7972 H 58 H -22.7861 -5.0638 33.7645 H 59 H -24.2380 -4.0902 33.4102 H 60 H -23.9554 -4.6888 35.0454 H 61 H -21.4621 -0.1389 35.7725 H 62 H -17.2421 0.2636 34.2477 H 63 H -16.3861 2.6289 32.8912 H 64 H -17.1666 4.7997 32.0968 H 65 H -19.4777 5.4612 32.4603 H 66 H -21.0286 3.9545 33.5893 H 67 H -20.6907 -2.3168 42.3373 H 68 H -23.1602 -2.8230 40.6048 H 69 H -23.0555 -2.9189 42.3720 H 70 H -22.1678 -4.0768 41.3753 H @BOND 1 1 2 1 2 1 5 1 3 1 6 2 4 2 17 1 5 2 37 1 6 3 4 1 7 3 37 1 8 4 7 1 9 5 7 1 10 7 14 1 11 8 10 2 12 8 13 1 13 8 14 1 14 9 12 1 15 9 13 2 16 10 11 1 17 11 12 2 18 14 15 2 19 14 16 2 20 17 18 am 21 18 19 2 22 18 20 1 23 20 21 1 24 20 25 1 25 21 22 1 26 22 23 1 27 22 24 1 28 25 26 am 29 26 27 2 30 26 28 1 31 28 29 2 32 28 30 1 33 29 32 1 34 30 31 1 35 31 32 2 36 31 36 1 37 32 33 1 38 33 34 2 39 34 35 1 40 35 36 2 41 37 38 1 42 2 39 1 43 3 40 1 44 3 41 1 45 4 42 1 46 4 43 1 47 5 44 1 48 5 45 1 49 9 46 1 50 10 47 1 51 11 48 1 52 12 49 1 53 17 50 1 54 20 51 1 55 21 52 1 56 21 53 1 57 22 54 1 58 23 55 1 59 23 56 1 60 23 57 1 61 24 58 1 62 24 59 1 63 24 60 1 64 25 61 1 65 29 62 1 66 33 63 1 67 34 64 1 68 35 65 1 69 36 66 1 70 37 67 1 71 38 68 1 72 38 69 1 73 38 70 1 @PROPERTY_DATA Total_Score | 1.8623 Crash | -1.9315 Polar | 1.0401 FragIndex | 1 FragRMSD | 1.315 @MOLECULE BindingDB_19774 70 73 0 0 0 SMALL NO_CHARGES @ATOM 1 C -20.5431 -3.6113 32.7610 C 2 C -21.8003 -3.6770 33.5057 C 3 C -19.6578 -1.5994 35.1358 C 4 C -19.2524 -3.2356 33.3220 C 5 O -20.5828 -3.8574 31.5607 O 6 N -19.2280 -1.8779 33.7930 N 7 C -19.9333 0.9013 32.9682 C 8 C -20.8300 2.3400 34.6566 C 9 C -19.8915 1.9693 32.0423 C 10 C -20.3712 3.2359 32.4517 C 11 C -20.8212 3.4349 33.7713 C 12 N -20.4263 1.0950 34.2197 N 13 S -19.2022 -0.6423 32.6223 S 14 O -17.6746 -0.3275 32.3117 O 15 O -19.8809 -1.1190 31.2601 O 16 N -22.2104 -5.0614 33.5354 N 17 C -23.3530 -5.5742 33.9841 C 18 O -24.2996 -4.8416 34.2768 O 19 C -23.5027 -7.0224 34.1429 C 20 C -24.3026 -7.6315 32.9523 C 21 C -24.5342 -9.1779 33.0056 C 22 C -25.5281 -9.6030 31.8917 C 23 C -23.2155 -9.9897 32.8761 C 24 N -24.1780 -7.3166 35.3874 N 25 C -23.6901 -7.8996 36.4786 C 26 O -22.5156 -8.2516 36.5320 O 27 C -24.4736 -8.1078 37.6061 C 28 C -25.8258 -7.7846 37.7644 C 29 O -24.0324 -8.6470 38.7789 O 30 C -25.0588 -8.6632 39.6673 C 31 C -26.1888 -8.1176 39.0597 C 32 C -27.4077 -7.9984 39.7521 C 33 C -27.4740 -8.4538 41.0866 C 34 C -26.3339 -9.0111 41.7077 C 35 C -25.1159 -9.1162 41.0003 C 36 C -21.7804 -3.1167 34.9644 C 37 C -21.2284 -1.6572 35.1628 C 38 C -21.8393 -1.0106 36.4322 C 39 H -22.5367 -3.0890 32.9432 H 40 H -19.2475 -2.3140 35.8527 H 41 H -19.2033 -0.6168 35.4264 H 42 H -19.0129 -3.9363 34.1256 H 43 H -18.4624 -3.3506 32.5747 H 44 H -21.0812 2.4674 35.6428 H 45 H -19.5028 1.8410 31.1011 H 46 H -20.3687 4.0095 31.7832 H 47 H -21.1351 4.3662 34.0833 H 48 H -21.5577 -5.6974 33.1979 H 49 H -22.5082 -7.4801 34.1349 H 50 H -25.2811 -7.1386 32.9185 H 51 H -23.7829 -7.3909 32.0173 H 52 H -24.9979 -9.4369 33.9658 H 53 H -26.4739 -9.0711 32.0073 H 54 H -25.7391 -10.6708 31.9552 H 55 H -25.1210 -9.3808 30.9021 H 56 H -22.6855 -9.7258 31.9572 H 57 H -23.4285 -11.0606 32.8612 H 58 H -22.5598 -9.7974 33.7259 H 59 H -25.1213 -7.0824 35.4129 H 60 H -26.4385 -7.3745 37.0632 H 61 H -28.2305 -7.5956 39.2984 H 62 H -28.3526 -8.3821 41.6055 H 63 H -26.3944 -9.3410 42.6749 H 64 H -24.2904 -9.5161 41.4504 H 65 H -22.8177 -3.1522 35.3040 H 66 H -21.2216 -3.8052 35.6016 H 67 H -21.6049 -1.0492 34.3344 H 68 H -21.5659 -1.5710 37.3282 H 69 H -22.9297 -1.0018 36.3404 H 70 H -21.5102 0.0260 36.5371 H @BOND 1 1 2 1 2 1 4 1 3 1 5 2 4 2 16 1 5 2 36 1 6 3 6 1 7 3 37 1 8 4 6 1 9 6 13 1 10 7 9 2 11 7 12 1 12 7 13 1 13 8 11 1 14 8 12 2 15 9 10 1 16 10 11 2 17 13 14 2 18 13 15 2 19 16 17 am 20 17 18 2 21 17 19 1 22 19 20 1 23 19 24 1 24 20 21 1 25 21 22 1 26 21 23 1 27 24 25 am 28 25 26 2 29 25 27 1 30 27 28 2 31 27 29 1 32 28 31 1 33 29 30 1 34 30 31 2 35 30 35 1 36 31 32 1 37 32 33 2 38 33 34 1 39 34 35 2 40 36 37 1 41 37 38 1 42 2 39 1 43 3 40 1 44 3 41 1 45 4 42 1 46 4 43 1 47 8 44 1 48 9 45 1 49 10 46 1 50 11 47 1 51 16 48 1 52 19 49 1 53 20 50 1 54 20 51 1 55 21 52 1 56 22 53 1 57 22 54 1 58 22 55 1 59 23 56 1 60 23 57 1 61 23 58 1 62 24 59 1 63 28 60 1 64 32 61 1 65 33 62 1 66 34 63 1 67 35 64 1 68 36 65 1 69 36 66 1 70 37 67 1 71 38 68 1 72 38 69 1 73 38 70 1 @PROPERTY_DATA Total_Score | 6.3542 Crash | -1.9729 Polar | 1.7735 FragIndex | 1 FragRMSD | 0.730 @MOLECULE BindingDB_19775 70 73 0 0 0 SMALL NO_CHARGES @ATOM 1 C -21.0381 -2.7705 32.6680 C 2 C -22.2671 -3.1752 33.3610 C 3 C -20.1240 -3.7022 35.4618 C 4 C -19.8301 -2.3235 33.3606 C 5 O -21.0656 -2.6706 31.4437 O 6 N -19.3573 -3.3195 34.2882 N 7 C -17.6926 -4.7018 32.2398 C 8 C -18.4712 -4.7961 29.9816 C 9 C -16.4453 -5.2349 31.8475 C 10 C -16.2240 -5.5321 30.4850 C 11 C -17.2424 -5.3032 29.5403 C 12 N -18.6442 -4.5269 31.2952 N 13 S -17.9735 -4.2251 33.8967 S 14 O -16.6963 -3.4347 34.4253 O 15 O -17.9624 -5.5824 34.7277 O 16 N -22.3883 -4.6179 33.4081 N 17 C -23.4382 -5.3024 33.8773 C 18 O -24.4613 -4.7109 34.2081 O 19 C -23.4142 -6.7637 34.0233 C 20 C -24.1558 -7.4866 32.8500 C 21 C -24.3840 -9.0335 33.0124 C 22 C -25.3931 -9.5739 31.9601 C 23 C -23.0693 -9.8558 32.9414 C 24 N -24.0494 -7.0937 35.2739 N 25 C -23.5487 -7.7481 36.3141 C 26 O -22.3913 -8.1425 36.3115 O 27 C -24.3163 -7.9848 37.4441 C 28 C -25.6502 -7.6233 37.6641 C 29 O -23.8594 -8.6218 38.5592 O 30 C -24.8635 -8.6697 39.4670 C 31 C -25.9933 -8.0450 38.9397 C 32 C -27.1847 -7.9472 39.6830 C 33 C -27.2163 -8.4976 40.9829 C 34 C -26.0730 -9.1335 41.5172 C 35 C -24.8855 -9.2225 40.7597 C 36 C -22.4129 -2.5054 34.7626 C 37 C -21.3791 -2.8624 35.8951 C 38 C -20.9815 -1.6062 36.7322 C 39 H -23.0990 -2.7856 32.7624 H 40 H -20.4722 -4.7270 35.2883 H 41 H -19.4372 -3.7481 36.3157 H 42 H -19.0532 -2.0368 32.6473 H 43 H -20.0410 -1.3999 33.8907 H 44 H -19.2385 -4.6312 29.3239 H 45 H -15.6923 -5.4116 32.5259 H 46 H -15.3405 -5.9359 30.1829 H 47 H -17.0915 -5.5096 28.5442 H 48 H -21.6469 -5.1367 33.0585 H 49 H -22.3719 -7.1035 34.0112 H 50 H -25.1358 -7.0106 32.7317 H 51 H -23.6030 -7.3101 31.9231 H 52 H -24.8364 -9.2202 33.9910 H 53 H -26.3396 -9.0335 32.0319 H 54 H -25.6029 -10.6328 32.1347 H 55 H -24.9982 -9.4601 30.9484 H 56 H -22.5827 -9.7194 31.9746 H 57 H -23.2747 -10.9212 33.0773 H 58 H -22.3819 -9.5491 33.7299 H 59 H -24.9798 -6.8195 35.3494 H 60 H -26.2665 -7.1448 37.0097 H 61 H -28.0118 -7.4939 39.2895 H 62 H -28.0730 -8.4421 41.5391 H 63 H -26.1071 -9.5326 42.4589 H 64 H -24.0549 -9.6769 41.1436 H 65 H -22.4163 -1.4261 34.6018 H 66 H -23.4068 -2.7369 35.1364 H 67 H -21.9150 -3.5099 36.6008 H 68 H -20.4325 -1.9068 37.6248 H 69 H -21.8775 -1.0741 37.0486 H 70 H -20.3582 -0.9273 36.1538 H @BOND 1 1 2 1 2 1 4 1 3 1 5 2 4 2 16 1 5 2 36 1 6 3 6 1 7 3 37 1 8 4 6 1 9 6 13 1 10 7 9 2 11 7 12 1 12 7 13 1 13 8 11 1 14 8 12 2 15 9 10 1 16 10 11 2 17 13 14 2 18 13 15 2 19 16 17 am 20 17 18 2 21 17 19 1 22 19 20 1 23 19 24 1 24 20 21 1 25 21 22 1 26 21 23 1 27 24 25 am 28 25 26 2 29 25 27 1 30 27 28 2 31 27 29 1 32 28 31 1 33 29 30 1 34 30 31 2 35 30 35 1 36 31 32 1 37 32 33 2 38 33 34 1 39 34 35 2 40 36 37 1 41 37 38 1 42 2 39 1 43 3 40 1 44 3 41 1 45 4 42 1 46 4 43 1 47 8 44 1 48 9 45 1 49 10 46 1 50 11 47 1 51 16 48 1 52 19 49 1 53 20 50 1 54 20 51 1 55 21 52 1 56 22 53 1 57 22 54 1 58 22 55 1 59 23 56 1 60 23 57 1 61 23 58 1 62 24 59 1 63 28 60 1 64 32 61 1 65 33 62 1 66 34 63 1 67 35 64 1 68 36 65 1 69 36 66 1 70 37 67 1 71 38 68 1 72 38 69 1 73 38 70 1 @PROPERTY_DATA Total_Score | 6.3482 Crash | -2.3283 Polar | 2.1251 FragIndex | 1 FragRMSD | 0.449 @MOLECULE BindingDB_19776 70 73 0 0 0 SMALL NO_CHARGES @ATOM 1 C -21.7612 -3.0141 34.8161 C 2 C -21.9510 -3.5887 33.4846 C 3 C -18.8559 -3.4594 34.3027 C 4 C -20.8302 -3.5075 35.8216 C 5 O -22.5300 -2.1323 35.1783 O 6 N -19.6348 -4.1282 35.3091 N 7 C -17.6471 -6.3722 35.4366 C 8 C -15.7245 -6.3620 34.0060 C 9 C -17.2084 -7.5689 36.0490 C 10 C -16.0010 -8.1493 35.6212 C 11 C -15.2318 -7.5387 34.6018 C 12 N -16.9016 -5.8068 34.4320 N 13 S -19.1521 -5.6379 35.9272 S 14 O -19.1144 -5.5495 37.5207 O 15 O -20.2714 -6.6981 35.5209 O 16 N -22.2369 -4.9943 33.5565 N 17 C -23.3822 -5.5535 33.9465 C 18 O -24.3660 -4.8581 34.1791 O 19 C -23.4874 -7.0053 34.0857 C 20 C -24.2695 -7.6594 32.9046 C 21 C -24.4757 -9.2109 33.0040 C 22 C -25.5060 -9.6990 31.9505 C 23 C -23.1557 -10.0201 32.8664 C 24 N -24.1542 -7.2996 35.3266 N 25 C -23.6498 -7.8656 36.4169 C 26 O -22.4781 -8.2204 36.4699 O 27 C -24.4316 -8.0552 37.5429 C 28 C -25.8008 -7.8013 37.6772 C 29 O -23.9625 -8.5247 38.7339 O 30 C -24.9927 -8.5585 39.6145 C 31 C -26.1523 -8.1049 38.9840 C 32 C -27.3751 -8.0275 39.6708 C 33 C -27.4118 -8.4115 41.0263 C 34 C -26.2407 -8.8684 41.6714 C 35 C -25.0197 -8.9462 40.9632 C 36 C -20.7569 -3.2739 32.5352 C 37 C -19.3522 -3.8639 32.8816 C 38 C -18.3339 -3.4160 31.7905 C 39 H -22.8132 -3.1003 33.0055 H 40 H -18.9166 -2.3678 34.4210 H 41 H -17.7979 -3.7268 34.4400 H 42 H -20.5151 -2.6660 36.4536 H 43 H -21.3866 -4.2006 36.4624 H 44 H -15.2044 -5.9085 33.2479 H 45 H -17.7694 -8.0167 36.7898 H 46 H -15.6741 -9.0161 36.0585 H 47 H -14.3443 -7.9581 34.3002 H 48 H -21.5339 -5.5915 33.2671 H 49 H -22.4761 -7.4203 34.0792 H 50 H -25.2569 -7.1804 32.8481 H 51 H -23.7428 -7.4366 31.9709 H 52 H -24.9010 -9.4433 33.9863 H 53 H -26.4502 -9.1647 32.0691 H 54 H -25.7092 -10.7634 32.0806 H 55 H -25.1338 -9.5345 30.9374 H 56 H -22.6834 -9.8218 31.9034 H 57 H -23.3525 -11.0913 32.9409 H 58 H -22.4530 -9.7618 33.6593 H 59 H -25.0900 -7.0436 35.3759 H 60 H -26.4341 -7.4549 36.9551 H 61 H -28.2213 -7.7046 39.1961 H 62 H -28.2918 -8.3633 41.5450 H 63 H -26.2806 -9.1452 42.6531 H 64 H -24.1736 -9.2726 41.4305 H 65 H -21.0350 -3.6436 31.5440 H 66 H -20.6738 -2.1840 32.4572 H 67 H -19.4150 -4.9593 32.8400 H 68 H -18.2623 -2.3252 31.7477 H 69 H -18.6410 -3.7774 30.8105 H 70 H -17.3444 -3.8187 31.9973 H @BOND 1 1 2 1 2 1 4 1 3 1 5 2 4 2 16 1 5 2 36 1 6 3 6 1 7 3 37 1 8 4 6 1 9 6 13 1 10 7 9 2 11 7 12 1 12 7 13 1 13 8 11 1 14 8 12 2 15 9 10 1 16 10 11 2 17 13 14 2 18 13 15 2 19 16 17 am 20 17 18 2 21 17 19 1 22 19 20 1 23 19 24 1 24 20 21 1 25 21 22 1 26 21 23 1 27 24 25 am 28 25 26 2 29 25 27 1 30 27 28 2 31 27 29 1 32 28 31 1 33 29 30 1 34 30 31 2 35 30 35 1 36 31 32 1 37 32 33 2 38 33 34 1 39 34 35 2 40 36 37 1 41 37 38 1 42 2 39 1 43 3 40 1 44 3 41 1 45 4 42 1 46 4 43 1 47 8 44 1 48 9 45 1 49 10 46 1 50 11 47 1 51 16 48 1 52 19 49 1 53 20 50 1 54 20 51 1 55 21 52 1 56 22 53 1 57 22 54 1 58 22 55 1 59 23 56 1 60 23 57 1 61 23 58 1 62 24 59 1 63 28 60 1 64 32 61 1 65 33 62 1 66 34 63 1 67 35 64 1 68 36 65 1 69 36 66 1 70 37 67 1 71 38 68 1 72 38 69 1 73 38 70 1 @PROPERTY_DATA Total_Score | 5.6664 Crash | -1.3052 Polar | 1.8855 FragIndex | 1 FragRMSD | 1.398 @MOLECULE BindingDB_50098576 100 105 0 0 0 SMALL NO_CHARGES @ATOM 1 C -22.0291 -4.6728 38.4297 C 2 N -18.5699 -1.7253 32.9159 N 3 O -22.1792 -4.2454 39.7163 O 4 C -20.8514 -4.5630 37.7180 C 5 C -23.2497 -5.1808 37.9735 C 6 C -18.1974 -1.6298 34.2162 C 7 C -19.9380 -4.9135 34.3294 C 8 C -18.0458 -3.6575 31.4941 C 9 N -20.6986 -5.1940 36.5620 N 10 C -24.1529 -5.0322 39.0123 C 11 N -19.0121 -4.6326 33.4177 N 12 C -23.4629 -4.4698 40.0874 C 13 C -19.5407 -5.2095 35.7065 C 14 C -17.6844 -2.3076 31.9037 C 15 C -19.1985 -4.3993 32.0072 C 16 N -29.7457 -7.0319 42.7198 N 17 C -19.3656 2.4926 33.9013 C 18 C -18.9918 -1.0591 35.3150 C 19 N -19.4397 3.5694 31.7754 N 20 C -18.7466 3.2933 32.9133 C 21 C -25.5280 -5.3183 39.0829 C 22 O -19.9562 -3.8831 38.1961 O 23 O -17.3401 -4.1832 30.6352 O 24 O -17.1043 -2.0738 34.5701 O 25 O -21.1202 -4.9809 34.0069 O 26 C -18.7766 1.2768 34.3147 C 27 C -19.4723 0.3452 35.1324 C 28 C -18.8446 -6.6008 35.7897 C 29 C -24.1375 -4.1980 41.2930 C 30 O -29.2301 -8.0126 45.4056 O 31 C -26.2182 -5.0236 40.2747 C 32 C -19.8877 -1.3155 32.4356 C 33 C -25.5193 -4.4665 41.3775 C 34 O -27.5812 -5.1370 40.2775 O 35 C -28.7737 -5.9962 42.2271 C 36 C -28.1492 -6.3278 40.8510 C 37 C -30.5485 -6.5830 43.9044 C 38 C -29.1558 -8.3894 42.9648 C 39 C -20.6556 2.8255 34.3945 C 40 C -20.5387 -3.6908 31.6262 C 41 C -20.9206 -2.4633 32.4905 C 42 C -21.3121 1.9642 35.2909 C 43 C -18.5602 -7.1400 37.2309 C 44 C -18.9124 4.2392 30.7225 C 45 C -20.7341 0.7380 35.6507 C 46 C -29.7405 -6.6784 45.2256 C 47 C -28.4030 -8.4782 44.3207 C 48 C -17.4011 3.7387 33.0128 C 49 C -18.1356 -8.6361 37.1693 C 50 C -17.4839 -6.3062 37.9875 C 51 C -17.5799 4.6928 30.7781 C 52 C -16.8289 4.4374 31.9361 C 53 H -23.4627 -5.5430 37.0355 H 54 H -21.4485 -5.7310 36.2570 H 55 H -18.0959 -4.5830 33.7404 H 56 H -18.8198 -4.4462 36.0194 H 57 H -17.6819 -1.6687 31.0173 H 58 H -16.6414 -2.3353 32.2385 H 59 H -19.2137 -5.3798 31.5170 H 60 H -30.4318 -7.1366 41.9700 H 61 H -19.8539 -1.7204 35.4569 H 62 H -18.4366 -1.0787 36.2630 H 63 H -26.0161 -5.6922 38.2643 H 64 H -17.8644 1.0188 33.9336 H 65 H -19.4715 -7.3292 35.2606 H 66 H -17.8884 -6.5443 35.2619 H 67 H -23.6376 -3.7717 42.0785 H 68 H -20.2980 -0.4797 33.0005 H 69 H -19.8274 -0.9468 31.4052 H 70 H -26.0250 -4.2376 42.2350 H 71 H -29.2992 -5.0413 42.1089 H 72 H -27.9791 -5.8368 42.9533 H 73 H -28.9400 -6.6529 40.1744 H 74 H -27.4303 -7.1505 40.9383 H 75 H -30.9198 -5.5623 43.7733 H 76 H -31.4306 -7.2243 43.9904 H 77 H -29.9706 -9.1190 42.9791 H 78 H -28.4845 -8.6869 42.1603 H 79 H -21.1175 3.6890 34.1056 H 80 H -20.5185 -3.3962 30.5729 H 81 H -21.3427 -4.4202 31.7234 H 82 H -21.0637 -2.7687 33.5301 H 83 H -21.8788 -2.0804 32.1332 H 84 H -22.2399 2.2175 35.6479 H 85 H -19.4904 -7.0933 37.8096 H 86 H -19.4790 4.3982 29.8888 H 87 H -21.2635 0.0972 36.2518 H 88 H -30.3920 -6.4439 46.0677 H 89 H -28.9215 -5.9557 45.2245 H 90 H -27.4757 -7.9009 44.2829 H 91 H -28.1366 -9.5177 44.5193 H 92 H -16.8458 3.5512 33.8512 H 93 H -18.9242 -9.2340 36.6989 H 94 H -17.9688 -9.0252 38.1798 H 95 H -17.2123 -8.7474 36.5893 H 96 H -16.5743 -6.2135 37.3859 H 97 H -17.2279 -6.7857 38.9377 H 98 H -17.8590 -5.3054 38.2138 H 99 H -17.1691 5.1861 29.9822 H 100 H -15.8569 4.7589 31.9925 H @BOND 1 1 3 1 2 1 4 1 3 1 5 2 4 2 6 am 5 2 14 1 6 2 32 1 7 3 12 1 8 4 9 am 9 4 22 2 10 5 10 1 11 6 18 1 12 6 24 2 13 7 11 am 14 7 13 1 15 7 25 2 16 8 14 1 17 8 15 1 18 8 23 2 19 9 13 1 20 10 12 2 21 10 21 1 22 15 11 1 23 12 29 1 24 13 28 1 25 15 40 1 26 16 35 1 27 16 37 1 28 16 38 1 29 17 20 1 30 17 26 1 31 17 39 2 32 18 27 1 33 19 20 2 34 19 44 1 35 20 48 1 36 21 31 2 37 26 27 2 38 27 45 1 39 28 43 1 40 29 33 2 41 30 46 1 42 30 47 1 43 31 33 1 44 31 34 1 45 32 41 1 46 34 36 1 47 35 36 1 48 37 46 1 49 38 47 1 50 39 42 1 51 40 41 1 52 42 45 2 53 43 49 1 54 43 50 1 55 44 51 2 56 48 52 2 57 51 52 1 58 5 53 1 59 9 54 1 60 11 55 1 61 13 56 1 62 14 57 1 63 14 58 1 64 15 59 1 65 16 60 1 66 18 61 1 67 18 62 1 68 21 63 1 69 26 64 1 70 28 65 1 71 28 66 1 72 29 67 1 73 32 68 1 74 32 69 1 75 33 70 1 76 35 71 1 77 35 72 1 78 36 73 1 79 36 74 1 80 37 75 1 81 37 76 1 82 38 77 1 83 38 78 1 84 39 79 1 85 40 80 1 86 40 81 1 87 41 82 1 88 41 83 1 89 42 84 1 90 43 85 1 91 44 86 1 92 45 87 1 93 46 88 1 94 46 89 1 95 47 90 1 96 47 91 1 97 48 92 1 98 49 93 1 99 49 94 1 100 49 95 1 101 50 96 1 102 50 97 1 103 50 98 1 104 51 99 1 105 52 100 1 @PROPERTY_DATA Total_Score | 2.2456 Crash | -1.5103 Polar | 1.5703 FragIndex | 1 FragRMSD | 0.323 @MOLECULE BindingDB_50098577 67 70 0 0 0 SMALL NO_CHARGES @ATOM 1 S -33.3502 2.1615 43.5449 S 2 N -32.4495 0.9705 44.3565 N 3 C -28.6362 -6.7309 41.8527 C 4 O -28.0135 -7.8276 42.3782 O 5 C -29.6393 -6.0169 42.4860 C 6 C -32.4052 -1.3562 45.1669 C 7 C -30.8216 -4.2355 44.6055 C 8 C -28.0749 -6.4513 40.6061 C 9 C -33.1552 -0.1182 45.0012 C 10 C -33.7519 1.7069 41.9105 C 11 N -29.9852 -6.2984 43.7385 N 12 N -31.7159 -3.3962 44.0852 N 13 C -31.0252 -5.6812 44.5060 C 14 C -27.0649 -8.2267 41.4965 C 15 C -27.0690 -7.3863 40.3852 C 16 C -31.7063 -1.9578 44.0392 C 17 O -34.6781 2.5200 44.3443 O 18 O -32.5353 3.5328 43.5382 O 19 N -35.0568 1.4623 41.6024 N 20 O -32.1786 -1.7457 46.3046 O 21 O -30.1781 -5.0931 41.8883 O 22 O -29.7860 -3.8191 45.1117 O 23 C -31.0984 -6.3723 45.9009 C 24 C -31.0118 1.1122 44.4136 C 25 C -32.7606 1.5663 40.9222 C 26 C -30.2911 0.1583 43.4212 C 27 C -30.2872 -1.3382 43.8569 C 28 C -26.1344 -9.2805 41.5907 C 29 C -32.2130 -5.9042 46.8941 C 30 C -26.1502 -7.5430 39.3407 C 31 C -35.4523 1.0919 40.3592 C 32 C -33.6148 -5.7963 46.2333 C 33 C -32.2792 -6.8338 48.1362 C 34 C -33.1443 1.1809 39.6226 C 35 C -34.4999 0.9419 39.3355 C 36 C -25.1845 -9.4403 40.5574 C 37 C -25.1888 -8.5741 39.4410 C 38 H -28.3198 -5.6793 39.9809 H 39 H -33.5104 0.2494 45.9681 H 40 H -34.0418 -0.3813 44.4136 H 41 H -29.4927 -7.0262 44.1629 H 42 H -32.4906 -3.8148 43.6715 H 43 H -31.9628 -5.8864 43.9975 H 44 H -32.2698 -1.7232 43.1303 H 45 H -31.2114 -7.4530 45.7456 H 46 H -30.1251 -6.2305 46.3947 H 47 H -30.6999 2.1339 44.1757 H 48 H -30.6629 0.9177 45.4303 H 49 H -31.7746 1.7355 41.1373 H 50 H -30.7491 0.2464 42.4309 H 51 H -29.2503 0.4847 43.3272 H 52 H -29.7175 -1.4147 44.7845 H 53 H -29.7452 -1.9082 43.0972 H 54 H -26.1304 -9.8997 42.3998 H 55 H -31.9472 -4.9018 47.2625 H 56 H -26.1536 -6.9092 38.5387 H 57 H -36.4423 0.9197 40.1744 H 58 H -33.6085 -5.0636 45.4269 H 59 H -34.3523 -5.4739 46.9680 H 60 H -33.9232 -6.7658 45.8293 H 61 H -32.5140 -7.8545 47.8305 H 62 H -33.0427 -6.4929 48.8302 H 63 H -31.3229 -6.8365 48.6572 H 64 H -32.4367 1.0722 38.8974 H 65 H -34.7893 0.6628 38.3976 H 66 H -24.4889 -10.1868 40.6150 H 67 H -24.4910 -8.6913 38.6994 H @BOND 1 1 2 1 2 1 10 1 3 1 17 2 4 1 18 2 5 2 9 1 6 2 24 1 7 3 4 1 8 3 5 1 9 3 8 2 10 4 14 1 11 5 11 am 12 5 21 2 13 6 9 1 14 6 16 1 15 6 20 2 16 7 12 am 17 7 13 1 18 7 22 2 19 8 15 1 20 10 19 2 21 10 25 1 22 11 13 1 23 16 12 1 24 13 23 1 25 14 15 2 26 14 28 1 27 15 30 1 28 16 27 1 29 19 31 1 30 23 29 1 31 24 26 1 32 25 34 2 33 26 27 1 34 28 36 2 35 29 32 1 36 29 33 1 37 30 37 2 38 31 35 2 39 34 35 1 40 36 37 1 41 8 38 1 42 9 39 1 43 9 40 1 44 11 41 1 45 12 42 1 46 13 43 1 47 16 44 1 48 23 45 1 49 23 46 1 50 24 47 1 51 24 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 30 56 1 60 31 57 1 61 32 58 1 62 32 59 1 63 32 60 1 64 33 61 1 65 33 62 1 66 33 63 1 67 34 64 1 68 35 65 1 69 36 66 1 70 37 67 1 @PROPERTY_DATA Total_Score | 2.0190 Crash | -1.3261 Polar | 0.9227 FragIndex | 1 FragRMSD | 0.983