@MOLECULE BindingDB_15647 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.7347 32.5735 59.3469 C 2 C 7.3452 34.1880 60.1085 C 3 C 8.6095 34.8487 60.1742 C 4 N 7.3962 32.9150 59.7169 N 5 C 6.2282 32.0375 59.6688 C 6 C 6.9319 29.7576 58.5695 C 7 C 6.0053 30.0620 57.3663 C 8 C 5.8409 31.5831 57.1423 C 9 C 5.3319 32.3000 58.4178 C 10 C 6.4709 30.5007 59.8492 C 11 O 6.3160 34.7878 60.3909 O 12 C 9.6254 33.7132 59.9118 C 13 C 10.3881 33.3230 61.1045 C 14 O 9.8349 32.6558 61.9724 O 15 N 11.6425 33.7324 61.2497 N 16 C 12.5531 33.3415 62.1940 C 17 C 14.5235 33.9076 63.5543 C 18 C 13.5357 34.2802 62.6236 C 19 C 12.6518 32.0132 62.6705 C 20 C 13.6567 31.6303 63.5760 C 21 C 14.5902 32.5865 64.0315 C 22 H 9.0421 31.6022 59.7374 H 23 H 8.8111 32.5322 58.2560 H 24 H 8.6625 35.6183 59.4005 H 25 H 8.7491 35.3259 61.1492 H 26 H 5.6175 32.3098 60.5388 H 27 H 6.9238 28.6824 58.7634 H 28 H 7.9596 30.0319 58.3176 H 29 H 6.4235 29.6061 56.4683 H 30 H 5.0233 29.6146 57.5482 H 31 H 6.7948 32.0187 56.8360 H 32 H 5.1248 31.7546 56.3328 H 33 H 4.3138 31.9450 58.6261 H 34 H 5.2551 33.3749 58.2230 H 35 H 7.1891 30.3319 60.6562 H 36 H 5.5264 30.0427 60.1645 H 37 H 10.3246 34.0407 59.1274 H 38 H 11.9477 34.3994 60.6132 H 39 H 15.2075 34.5972 63.8930 H 40 H 13.5081 35.2463 62.2887 H 41 H 11.9992 31.2980 62.3365 H 42 H 13.7109 30.6616 63.9090 H 43 H 15.3136 32.3115 64.6991 H @BOND 1 1 4 1 2 1 12 1 3 2 3 1 4 2 4 1 5 2 11 2 6 3 12 1 7 4 5 1 8 5 9 1 9 5 10 1 10 6 7 1 11 6 10 1 12 7 8 1 13 8 9 1 14 12 13 1 15 13 14 2 16 13 15 am 17 15 16 1 18 16 18 1 19 16 19 2 20 17 18 2 21 17 21 1 22 19 20 1 23 20 21 2 24 1 22 1 25 1 23 1 26 3 24 1 27 3 25 1 28 5 26 1 29 6 27 1 30 6 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 8 32 1 35 9 33 1 36 9 34 1 37 10 35 1 38 10 36 1 39 12 37 1 40 15 38 1 41 17 39 1 42 18 40 1 43 19 41 1 44 20 42 1 45 21 43 1 @PROPERTY_DATA Total_Score | 3.4567 Crash | -0.7227 Polar | 0.0000 FragIndex | 1 FragRMSD | 1.472 @MOLECULE BindingDB_15650 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.7391 32.9641 58.8670 C 2 C 7.5387 34.2939 60.2254 C 3 C 8.7797 35.0044 60.1127 C 4 N 7.5406 33.1022 59.6368 N 5 C 6.4192 32.1636 59.6801 C 6 C 7.0123 29.9756 58.3118 C 7 C 5.9221 30.3523 57.2825 C 8 C 5.6904 31.8809 57.2046 C 9 C 5.3344 32.4634 58.5938 C 10 C 6.7777 30.6374 59.6995 C 11 O 6.5703 34.8140 60.7602 O 12 C 9.7442 33.9136 59.5900 C 13 C 10.5616 33.2937 60.6502 C 14 O 10.5628 32.0751 60.7744 O 15 N 11.4171 34.0224 61.3763 N 16 C 12.3904 33.5661 62.2330 C 17 C 14.7356 33.7822 62.9360 C 18 C 13.6343 34.2317 62.1815 C 19 C 12.2519 32.4674 63.1378 C 20 C 13.3610 32.0208 63.8904 C 21 C 14.5991 32.6635 63.7789 C 22 Br 10.6328 31.6207 63.4898 Br 23 H 9.1048 31.9396 58.8275 H 24 H 8.5668 33.2935 57.8330 H 25 H 8.6770 35.8174 59.3883 H 26 H 9.0859 35.4200 61.0739 H 27 H 5.9293 32.3353 60.6415 H 28 H 7.0309 28.8930 58.4288 H 29 H 7.9791 30.2709 57.9136 H 30 H 6.2298 29.9904 56.2973 H 31 H 4.9825 29.8573 57.5494 H 32 H 6.5970 32.3689 56.8285 H 33 H 4.8743 32.0845 56.4967 H 34 H 4.3760 32.0439 58.9150 H 35 H 5.1796 33.5429 58.4945 H 36 H 7.6621 30.4820 60.3288 H 37 H 5.9489 30.0939 60.1804 H 38 H 10.4319 34.3399 58.8489 H 39 H 11.4445 34.9661 61.1521 H 40 H 15.6406 34.2429 62.8508 H 41 H 13.7637 35.0364 61.5673 H 42 H 13.2665 31.2121 64.5193 H 43 H 15.4076 32.3191 64.3027 H @BOND 1 1 4 1 2 1 12 1 3 2 3 1 4 2 4 1 5 2 11 2 6 3 12 1 7 4 5 1 8 5 9 1 9 5 10 1 10 6 7 1 11 6 10 1 12 7 8 1 13 8 9 1 14 12 13 1 15 13 14 2 16 13 15 am 17 15 16 1 18 16 18 1 19 16 19 2 20 17 18 2 21 17 21 1 22 19 20 1 23 19 22 1 24 20 21 2 25 1 23 1 26 1 24 1 27 3 25 1 28 3 26 1 29 5 27 1 30 6 28 1 31 6 29 1 32 7 30 1 33 7 31 1 34 8 32 1 35 8 33 1 36 9 34 1 37 9 35 1 38 10 36 1 39 10 37 1 40 12 38 1 41 15 39 1 42 17 40 1 43 18 41 1 44 20 42 1 45 21 43 1 @PROPERTY_DATA Total_Score | 3.0424 Crash | -1.9318 Polar | 0.0000 FragIndex | 1 FragRMSD | 1.485 @MOLECULE BindingDB_15651 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.6408 32.7498 58.8644 C 2 C 7.3224 34.5154 59.3690 C 3 C 8.6244 35.0556 59.6228 C 4 N 7.3070 33.2511 58.9730 N 5 C 6.1028 32.4917 58.6417 C 6 C 6.2776 30.0069 59.5439 C 7 C 6.1001 29.4890 58.0975 C 8 C 6.7149 30.4738 57.0764 C 9 C 6.0875 31.8878 57.2010 C 10 C 5.7119 31.4411 59.7320 C 11 O 6.3379 35.2334 59.4801 O 12 C 9.5613 33.8362 59.4842 C 13 C 10.1930 33.4279 60.7387 C 14 O 9.5277 32.7871 61.5461 O 15 N 11.4514 33.7763 61.0052 N 16 C 12.2565 33.3540 62.0308 C 17 C 14.2199 33.7951 63.4325 C 18 C 13.3061 34.2057 62.4441 C 19 C 12.1635 32.0654 62.6081 C 20 C 13.0849 31.6464 63.5874 C 21 C 14.1039 32.5148 64.0103 C 22 Br 12.9785 29.9198 64.2685 Br 23 H 8.7492 31.7943 59.3782 H 24 H 8.8931 32.6029 57.8116 H 25 H 8.8559 35.8186 58.8742 H 26 H 8.6644 35.5142 60.6153 H 27 H 5.2639 33.1986 58.6358 H 28 H 5.7565 29.3305 60.2259 H 29 H 7.3328 29.9724 59.8191 H 30 H 6.5912 28.5145 58.0021 H 31 H 5.0373 29.3517 57.8842 H 32 H 7.7941 30.5265 57.2299 H 33 H 6.5440 30.0901 56.0650 H 34 H 5.0496 31.8132 56.8595 H 35 H 6.6007 32.5677 56.5122 H 36 H 6.0089 31.8096 60.7175 H 37 H 4.6211 31.3516 59.7496 H 38 H 10.3429 34.0819 58.7567 H 39 H 11.8590 34.4118 60.3907 H 40 H 14.9702 34.4213 63.7256 H 41 H 13.4102 35.1369 62.0321 H 42 H 11.4571 31.4010 62.2851 H 43 H 14.7773 32.2145 64.7178 H @BOND 1 1 4 1 2 1 12 1 3 2 3 1 4 2 4 1 5 2 11 2 6 3 12 1 7 4 5 1 8 5 9 1 9 5 10 1 10 6 7 1 11 6 10 1 12 7 8 1 13 8 9 1 14 12 13 1 15 13 14 2 16 13 15 am 17 15 16 1 18 16 18 1 19 16 19 2 20 17 18 2 21 17 21 1 22 19 20 1 23 20 21 2 24 20 22 1 25 1 23 1 26 1 24 1 27 3 25 1 28 3 26 1 29 5 27 1 30 6 28 1 31 6 29 1 32 7 30 1 33 7 31 1 34 8 32 1 35 8 33 1 36 9 34 1 37 9 35 1 38 10 36 1 39 10 37 1 40 12 38 1 41 15 39 1 42 17 40 1 43 18 41 1 44 19 42 1 45 21 43 1 @PROPERTY_DATA Total_Score | 3.9579 Crash | -0.7156 Polar | 0.0000 FragIndex | 1 FragRMSD | 1.142 @MOLECULE BindingDB_15652 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.6294 32.5906 60.0212 C 2 C 7.2225 34.2317 59.4371 C 3 C 8.4485 34.9500 59.6499 C 4 N 7.3141 32.9147 59.5614 N 5 C 6.1799 31.9865 59.6527 C 6 C 7.0302 29.8565 58.4098 C 7 C 5.9605 30.0360 57.3059 C 8 C 5.5420 31.5210 57.1702 C 9 C 5.0947 32.1143 58.5324 C 10 C 6.5490 30.4637 59.7574 C 11 O 6.1771 34.8599 59.3055 O 12 C 9.5079 33.8280 59.7098 C 13 C 10.6434 34.0821 60.5907 C 14 O 11.0787 35.2252 60.6414 O 15 N 11.2349 33.0879 61.2463 N 16 C 12.3168 33.1301 62.0808 C 17 C 14.5078 33.9705 62.8001 C 18 C 13.4243 34.0044 61.9102 C 19 C 12.3551 32.2020 63.1441 C 20 C 13.4393 32.1706 64.0378 C 21 C 14.5161 33.0642 63.8745 C 22 Br 15.9250 33.0737 65.0883 Br 23 H 8.5854 32.4008 61.0988 H 24 H 9.0512 31.7220 59.5184 H 25 H 8.6474 35.6430 58.8269 H 26 H 8.3770 35.5099 60.5862 H 27 H 5.6815 32.2389 60.5969 H 28 H 7.2390 28.7912 58.5348 H 29 H 7.9546 30.3398 58.0850 H 30 H 6.3674 29.6922 56.3521 H 31 H 5.0820 29.4270 57.5442 H 32 H 6.3817 32.1061 56.7819 H 33 H 4.7124 31.5992 56.4602 H 34 H 4.1902 31.5965 58.8610 H 35 H 4.7986 33.1517 58.3881 H 36 H 7.3088 30.2934 60.5223 H 37 H 5.6567 29.9069 60.0746 H 38 H 9.9163 33.7106 58.6998 H 39 H 10.8091 32.2193 61.1677 H 40 H 15.2996 34.6037 62.6604 H 41 H 13.4598 34.6511 61.1230 H 42 H 11.5758 31.5519 63.2885 H 43 H 13.4432 31.5056 64.8145 H @BOND 1 1 4 1 2 1 12 1 3 2 3 1 4 2 4 1 5 2 11 2 6 3 12 1 7 4 5 1 8 5 9 1 9 5 10 1 10 6 7 1 11 6 10 1 12 7 8 1 13 8 9 1 14 12 13 1 15 13 14 2 16 13 15 am 17 15 16 1 18 16 18 1 19 16 19 2 20 17 18 2 21 17 21 1 22 19 20 1 23 20 21 2 24 21 22 1 25 1 23 1 26 1 24 1 27 3 25 1 28 3 26 1 29 5 27 1 30 6 28 1 31 6 29 1 32 7 30 1 33 7 31 1 34 8 32 1 35 8 33 1 36 9 34 1 37 9 35 1 38 10 36 1 39 10 37 1 40 12 38 1 41 15 39 1 42 17 40 1 43 18 41 1 44 19 42 1 45 20 43 1 @PROPERTY_DATA Total_Score | 3.6675 Crash | -1.0469 Polar | 0.0000 FragIndex | 1 FragRMSD | 1.442 @MOLECULE BindingDB_15653 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.8487 33.2218 60.7288 C 2 C 8.5491 33.0530 58.5806 C 3 C 9.1178 34.3098 58.9696 C 4 N 7.8170 32.4521 59.5140 N 5 C 7.1526 31.1447 59.4753 C 6 C 6.4025 30.7224 57.0019 C 7 C 4.9174 30.9131 57.4069 C 8 C 4.7852 31.7994 58.6716 C 9 C 5.6289 31.2113 59.8338 C 10 C 7.2853 30.2555 58.1941 C 11 O 8.8070 32.6173 57.4691 O 12 C 8.8252 34.4001 60.4830 C 13 C 10.0481 34.3659 61.2857 C 14 O 10.3608 35.3573 61.9261 O 15 N 10.7892 33.2608 61.3292 N 16 C 11.9387 33.0598 62.0324 C 17 C 14.2571 33.5857 62.6168 C 18 C 13.0664 33.9069 61.9369 C 19 C 12.0167 31.8999 62.8342 C 20 C 13.1967 31.5927 63.5368 C 21 C 14.3265 32.4259 63.4122 C 22 Cl 13.2448 30.2182 64.5233 Cl 23 H 6.8550 33.6112 60.9517 H 24 H 8.1640 32.5954 61.5690 H 25 H 10.1890 34.3266 58.7346 H 26 H 8.6292 35.1212 58.4199 H 27 H 7.6347 30.5618 60.2695 H 28 H 6.4739 29.9842 56.2007 H 29 H 6.7668 31.6690 56.5974 H 30 H 4.3711 31.3709 56.5777 H 31 H 4.4698 29.9354 57.6005 H 32 H 5.1146 32.8131 58.4470 H 33 H 3.7337 31.8485 58.9718 H 34 H 5.2703 30.2007 60.0497 H 35 H 5.4567 31.7883 60.7437 H 36 H 8.3248 30.1795 57.8914 H 37 H 6.9727 29.2359 58.4520 H 38 H 8.2909 35.3391 60.6756 H 39 H 10.4164 32.4768 60.8967 H 40 H 15.0780 34.1897 62.5240 H 41 H 13.0402 34.7392 61.3437 H 42 H 11.2043 31.2838 62.9206 H 43 H 15.2004 32.1937 63.8913 H @BOND 1 1 4 1 2 1 12 1 3 2 3 1 4 2 4 1 5 2 11 2 6 3 12 1 7 4 5 1 8 5 9 1 9 5 10 1 10 6 7 1 11 6 10 1 12 7 8 1 13 8 9 1 14 12 13 1 15 13 14 2 16 13 15 am 17 15 16 1 18 16 18 1 19 16 19 2 20 17 18 2 21 17 21 1 22 19 20 1 23 20 21 2 24 20 22 1 25 1 23 1 26 1 24 1 27 3 25 1 28 3 26 1 29 5 27 1 30 6 28 1 31 6 29 1 32 7 30 1 33 7 31 1 34 8 32 1 35 8 33 1 36 9 34 1 37 9 35 1 38 10 36 1 39 10 37 1 40 12 38 1 41 15 39 1 42 17 40 1 43 18 41 1 44 19 42 1 45 21 43 1 @PROPERTY_DATA Total_Score | 5.1614 Crash | -0.6874 Polar | 1.1509 FragIndex | 1 FragRMSD | 1.225 @MOLECULE BindingDB_15654 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.8296 33.2076 60.7028 C 2 C 8.5695 33.0227 58.5659 C 3 C 9.0617 34.3192 58.9364 C 4 N 7.8558 32.4105 59.5114 N 5 C 7.2515 31.0740 59.4788 C 6 C 6.4314 30.6618 57.0266 C 7 C 4.9622 30.7534 57.5031 C 8 C 4.8293 31.6129 58.7850 C 9 C 5.7450 31.0660 59.9055 C 10 C 7.3853 30.2220 58.1716 C 11 O 8.8230 32.6018 57.4441 O 12 C 8.7558 34.4254 60.4472 C 13 C 9.9544 34.4555 61.2842 C 14 O 10.2162 35.4817 61.9031 O 15 N 10.7653 33.4075 61.3386 N 16 C 11.9372 33.3496 62.0187 C 17 C 13.2439 32.5076 63.8959 C 18 C 12.0148 32.6283 63.2249 C 19 C 13.0992 33.9475 61.4843 C 20 C 14.3267 33.8322 62.1615 C 21 C 14.4020 33.1127 63.3694 C 22 Cl 15.8714 33.0000 64.1997 Cl 23 H 6.8196 33.5705 60.8956 H 24 H 8.1447 32.6146 61.5666 H 25 H 10.1317 34.4140 58.7144 H 26 H 8.5151 35.0811 58.3705 H 27 H 7.7861 30.5144 60.2544 H 28 H 6.5014 29.9515 56.1990 H 29 H 6.7256 31.6357 56.6388 H 30 H 4.3506 31.1921 56.7116 H 31 H 4.5854 29.7465 57.7021 H 32 H 5.0987 32.6489 58.5684 H 33 H 3.7924 31.5968 59.1231 H 34 H 5.4388 30.0409 60.1380 H 35 H 5.5844 31.6412 60.8174 H 36 H 8.4148 30.2326 57.8178 H 37 H 7.1506 29.1756 58.4055 H 38 H 8.1818 35.3445 60.6151 H 39 H 10.5025 32.6018 60.8619 H 40 H 13.2953 31.9715 64.7628 H 41 H 11.1784 32.1832 63.6125 H 42 H 13.0554 34.4510 60.5947 H 43 H 15.1624 34.2669 61.7630 H @BOND 1 1 4 1 2 1 12 1 3 2 3 1 4 2 4 1 5 2 11 2 6 3 12 1 7 4 5 1 8 5 9 1 9 5 10 1 10 6 7 1 11 6 10 1 12 7 8 1 13 8 9 1 14 12 13 1 15 13 14 2 16 13 15 am 17 15 16 1 18 16 18 1 19 16 19 2 20 17 18 2 21 17 21 1 22 19 20 1 23 20 21 2 24 21 22 1 25 1 23 1 26 1 24 1 27 3 25 1 28 3 26 1 29 5 27 1 30 6 28 1 31 6 29 1 32 7 30 1 33 7 31 1 34 8 32 1 35 8 33 1 36 9 34 1 37 9 35 1 38 10 36 1 39 10 37 1 40 12 38 1 41 15 39 1 42 17 40 1 43 18 41 1 44 19 42 1 45 20 43 1 @PROPERTY_DATA Total_Score | 5.1801 Crash | -1.0689 Polar | 1.4300 FragIndex | 1 FragRMSD | 1.294 @MOLECULE BindingDB_15656 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.8245 32.5071 59.2702 C 2 C 7.0941 33.9275 59.6197 C 3 C 8.2229 34.8301 59.5238 C 4 N 7.4215 32.6411 59.5225 N 5 C 6.5989 31.4589 59.8177 C 6 C 6.1843 30.5534 57.4419 C 7 C 4.6699 30.8696 57.5559 C 8 C 4.3760 31.9712 58.6046 C 9 C 5.0544 31.6798 59.9726 C 10 C 6.8013 30.2634 58.8305 C 11 O 5.9667 34.3732 59.7823 O 12 C 9.4738 33.9092 59.4506 C 13 C 10.4658 34.0811 60.5108 C 14 O 10.7476 35.2439 60.8170 O 15 N 11.1208 33.0829 61.1187 N 16 C 12.2033 33.1551 61.9534 C 17 C 13.2806 32.3729 64.0147 C 18 C 12.1838 32.3630 63.1327 C 19 C 13.3671 33.8896 61.6542 C 20 C 14.4642 33.9008 62.5393 C 21 C 14.4045 33.1659 63.7350 C 22 I 15.9564 33.2928 65.0756 I 23 H 9.2408 31.7518 59.9284 H 24 H 8.9617 32.1752 58.2397 H 25 H 8.1237 35.4319 58.6157 H 26 H 8.2430 35.4975 60.3903 H 27 H 6.9538 31.1196 60.7964 H 28 H 6.3235 29.6843 56.7923 H 29 H 6.7031 31.3985 56.9808 H 30 H 4.3008 31.1953 56.5808 H 31 H 4.1325 29.9591 57.8330 H 32 H 4.7371 32.9191 58.2141 H 33 H 3.2975 32.0610 58.7437 H 34 H 4.6055 30.7641 60.3860 H 35 H 4.8661 32.4933 60.6828 H 36 H 7.8586 30.0215 58.7166 H 37 H 6.3302 29.3695 59.2470 H 38 H 10.0071 34.1519 58.5231 H 39 H 10.8162 32.1797 60.9354 H 40 H 13.2492 31.8079 64.8646 H 41 H 11.3765 31.7748 63.3308 H 42 H 13.4499 34.4042 60.7722 H 43 H 15.2980 34.4433 62.3160 H @BOND 1 1 4 1 2 1 12 1 3 2 3 1 4 2 4 1 5 2 11 2 6 3 12 1 7 4 5 1 8 5 9 1 9 5 10 1 10 6 7 1 11 6 10 1 12 7 8 1 13 8 9 1 14 12 13 1 15 13 14 2 16 13 15 am 17 15 16 1 18 16 18 1 19 16 19 2 20 17 18 2 21 17 21 1 22 19 20 1 23 20 21 2 24 21 22 1 25 1 23 1 26 1 24 1 27 3 25 1 28 3 26 1 29 5 27 1 30 6 28 1 31 6 29 1 32 7 30 1 33 7 31 1 34 8 32 1 35 8 33 1 36 9 34 1 37 9 35 1 38 10 36 1 39 10 37 1 40 12 38 1 41 15 39 1 42 17 40 1 43 18 41 1 44 19 42 1 45 20 43 1 @PROPERTY_DATA Total_Score | 3.2393 Crash | -1.4618 Polar | 0.0000 FragIndex | 1 FragRMSD | 1.406 @MOLECULE BindingDB_15660 50 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.8125 33.4740 60.6156 C 2 C 8.6533 33.1129 58.5603 C 3 C 9.1991 34.3914 58.8685 C 4 N 7.8755 32.5732 59.5021 N 5 C 7.2214 31.2565 59.5736 C 6 C 6.5476 30.5900 57.1329 C 7 C 5.0542 30.8482 57.4639 C 8 C 4.8887 31.8428 58.6437 C 9 C 5.6861 31.3559 59.8835 C 10 C 7.3754 30.2278 58.4037 C 11 O 8.9863 32.6155 57.4964 O 12 C 8.8990 34.5571 60.3727 C 13 C 10.0943 34.4033 61.2049 C 14 O 10.4708 35.3640 61.8823 O 15 N 10.7198 33.2392 61.2623 N 16 C 11.7350 32.8864 62.1005 C 17 C 14.0146 33.0897 63.0126 C 18 C 12.9861 33.5433 62.1441 C 19 C 11.5204 31.7492 62.9088 C 20 C 12.5262 31.2807 63.7561 C 21 C 13.7695 31.9426 63.8009 C 22 N 15.2407 33.7067 62.9704 N 23 C 16.0722 33.9308 63.9905 C 24 C 17.4139 34.3988 63.7176 C 25 O 15.7450 33.7706 65.1542 O 26 H 6.8195 33.9405 60.6380 H 27 H 7.9768 32.9449 61.5661 H 28 H 10.2708 34.4163 58.6317 H 29 H 8.6860 35.1496 58.2729 H 30 H 7.6839 30.7600 60.4357 H 31 H 6.6299 29.7728 56.4122 H 32 H 6.9385 31.4863 56.6439 H 33 H 4.5521 31.2487 56.5764 H 34 H 4.5734 29.9000 57.7232 H 35 H 5.2442 32.8308 58.3422 H 36 H 3.8296 31.9328 58.9035 H 37 H 5.3177 30.3671 60.1744 H 38 H 5.4900 32.0110 60.7309 H 39 H 8.4256 30.0801 58.1498 H 40 H 7.0336 29.2457 58.7562 H 41 H 8.4510 35.5440 60.5450 H 42 H 10.2831 32.5035 60.8013 H 43 H 13.1605 34.3444 61.5288 H 44 H 10.6208 31.2636 62.8882 H 45 H 12.3689 30.4575 64.3381 H 46 H 14.4939 31.5446 64.3910 H 47 H 15.5351 34.0194 62.0985 H 48 H 17.9286 33.6792 63.0804 H 49 H 17.9836 34.5069 64.6446 H 50 H 17.3877 35.3626 63.2116 H @BOND 1 1 4 1 2 1 12 1 3 2 3 1 4 2 4 1 5 2 11 2 6 3 12 1 7 4 5 1 8 5 9 1 9 5 10 1 10 6 7 1 11 6 10 1 12 7 8 1 13 8 9 1 14 12 13 1 15 13 14 2 16 13 15 am 17 15 16 1 18 16 18 1 19 16 19 2 20 17 18 2 21 17 21 1 22 17 22 1 23 19 20 1 24 20 21 2 25 22 23 am 26 23 24 1 27 23 25 2 28 1 26 1 29 1 27 1 30 3 28 1 31 3 29 1 32 5 30 1 33 6 31 1 34 6 32 1 35 7 33 1 36 7 34 1 37 8 35 1 38 8 36 1 39 9 37 1 40 9 38 1 41 10 39 1 42 10 40 1 43 12 41 1 44 15 42 1 45 18 43 1 46 19 44 1 47 20 45 1 48 21 46 1 49 22 47 1 50 24 48 1 51 24 49 1 52 24 50 1 @PROPERTY_DATA Total_Score | 6.7623 Crash | -0.9102 Polar | 1.5652 FragIndex | 1 FragRMSD | 1.292 @MOLECULE BindingDB_15670 46 48 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.6404 32.6250 59.1714 C 2 C 7.4165 34.5347 59.3007 C 3 C 8.6869 34.9961 59.7740 C 4 N 7.3603 33.2420 59.0184 N 5 C 6.1503 32.5248 58.6303 C 6 C 6.2253 30.0263 59.4512 C 7 C 6.0799 29.5552 57.9845 C 8 C 6.8046 30.5342 57.0328 C 9 C 6.2304 31.9721 57.1716 C 10 C 5.6504 31.4525 59.6572 C 11 O 6.4716 35.3105 59.2284 O 12 C 9.6010 33.7465 59.6589 C 13 C 10.3417 33.4318 60.8838 C 14 O 9.7537 32.8608 61.8008 O 15 N 11.6172 33.8022 61.0193 N 16 C 12.4691 33.4790 62.0464 C 17 C 14.3695 34.0827 63.4544 C 18 C 13.4615 34.4121 62.4423 C 19 C 12.4223 32.2367 62.7190 C 20 C 13.3265 31.8807 63.7396 C 21 C 13.2114 30.5348 64.3778 C 22 C 14.3185 32.8352 64.1164 C 23 Br 15.6492 32.5007 65.3775 Br 24 H 8.5900 31.7977 59.8850 H 25 H 8.9911 32.2449 58.2121 H 26 H 9.0549 35.8114 59.1439 H 27 H 8.5609 35.3535 60.8037 H 28 H 5.3386 33.2593 58.5959 H 29 H 5.6947 29.3295 60.1025 H 30 H 7.2783 30.0122 59.7344 H 31 H 6.5147 28.5538 57.8769 H 32 H 5.0147 29.5012 57.7096 H 33 H 7.8731 30.5167 57.2529 H 34 H 6.6874 30.1957 55.9967 H 35 H 5.2166 31.9588 56.7564 H 36 H 6.8237 32.6503 56.5523 H 37 H 5.8839 31.7800 60.6775 H 38 H 4.5549 31.3852 59.5849 H 39 H 10.3290 33.9365 58.8500 H 40 H 11.9788 34.3763 60.3187 H 41 H 15.0915 34.7552 63.7241 H 42 H 13.5184 35.3321 61.9936 H 43 H 11.7206 31.5430 62.4285 H 44 H 12.1684 30.3058 64.6212 H 45 H 13.7796 30.4293 65.3031 H 46 H 13.5658 29.7749 63.6776 H @BOND 1 1 4 1 2 1 12 1 3 2 3 1 4 2 4 1 5 2 11 2 6 3 12 1 7 4 5 1 8 5 9 1 9 5 10 1 10 6 7 1 11 6 10 1 12 7 8 1 13 8 9 1 14 12 13 1 15 13 14 2 16 13 15 am 17 15 16 1 18 16 18 1 19 16 19 2 20 17 18 2 21 17 22 1 22 19 20 1 23 20 21 1 24 20 22 2 25 22 23 1 26 1 24 1 27 1 25 1 28 3 26 1 29 3 27 1 30 5 28 1 31 6 29 1 32 6 30 1 33 7 31 1 34 7 32 1 35 8 33 1 36 8 34 1 37 9 35 1 38 9 36 1 39 10 37 1 40 10 38 1 41 12 39 1 42 15 40 1 43 17 41 1 44 18 42 1 45 19 43 1 46 21 44 1 47 21 45 1 48 21 46 1 @PROPERTY_DATA Total_Score | 4.2000 Crash | -1.6833 Polar | 0.0000 FragIndex | 1 FragRMSD | 1.126 @MOLECULE BindingDB_15678 46 48 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.5448 32.9020 59.0306 C 2 C 7.0429 34.4940 59.6441 C 3 C 8.2806 35.1256 59.9967 C 4 N 7.1614 33.2587 59.1569 N 5 C 6.0294 32.3740 58.8713 C 6 C 6.6254 29.8756 59.4985 C 7 C 6.3401 29.4558 58.0337 C 8 C 6.6927 30.5961 57.0505 C 9 C 5.9208 31.9012 57.3845 C 10 C 5.8940 31.1900 59.8867 C 11 O 5.9859 35.0609 59.8860 O 12 C 9.3310 34.2101 59.3298 C 13 C 10.5677 34.0500 60.1015 C 14 O 11.5815 34.5759 59.6512 O 15 N 10.5969 33.2965 61.1937 N 16 C 11.6635 32.9457 61.9830 C 17 C 13.7748 32.0275 63.6395 C 18 C 13.9216 33.2589 62.9531 C 19 C 12.8528 33.6997 62.1318 C 20 C 11.5506 31.7326 62.7034 C 21 C 12.6001 31.2726 63.5106 C 22 Br 12.4646 29.6345 64.3875 Br 23 C 15.1812 34.0337 63.1205 C 24 F 15.2677 35.1314 62.2973 F 25 F 15.2768 34.4736 64.4183 F 26 F 16.2800 33.2583 62.8388 F 27 H 8.7984 32.1011 59.7198 H 28 H 8.7617 32.5869 58.0060 H 29 H 8.3424 36.1379 59.5933 H 30 H 8.3698 35.1591 61.0859 H 31 H 5.1133 32.9620 59.0191 H 32 H 6.2784 29.0711 60.1642 H 33 H 7.6943 29.9803 59.6426 H 34 H 6.9423 28.5739 57.7880 H 35 H 5.2798 29.1857 57.9214 H 36 H 7.7686 30.7708 57.0823 H 37 H 6.4404 30.2813 56.0312 H 38 H 4.8625 31.7251 57.1545 H 39 H 6.2663 32.7023 56.7232 H 40 H 6.2446 31.5101 60.8744 H 41 H 4.8250 30.9514 59.9906 H 42 H 9.5689 34.6593 58.3515 H 43 H 9.7644 32.8437 61.4049 H 44 H 14.5253 31.6863 64.2417 H 45 H 12.9269 34.6063 61.6678 H 46 H 10.6986 31.1696 62.6260 H @BOND 1 1 4 1 2 1 12 1 3 2 3 1 4 2 4 1 5 2 11 2 6 3 12 1 7 4 5 1 8 5 9 1 9 5 10 1 10 6 7 1 11 6 10 1 12 7 8 1 13 8 9 1 14 12 13 1 15 13 14 2 16 13 15 am 17 15 16 1 18 16 19 2 19 16 20 1 20 17 18 2 21 17 21 1 22 18 19 1 23 18 23 1 24 20 21 2 25 21 22 1 26 23 24 1 27 23 25 1 28 23 26 1 29 1 27 1 30 1 28 1 31 3 29 1 32 3 30 1 33 5 31 1 34 6 32 1 35 6 33 1 36 7 34 1 37 7 35 1 38 8 36 1 39 8 37 1 40 9 38 1 41 9 39 1 42 10 40 1 43 10 41 1 44 12 42 1 45 15 43 1 46 17 44 1 47 19 45 1 48 20 46 1 @PROPERTY_DATA Total_Score | 3.6766 Crash | -1.8075 Polar | 0.0015 FragIndex | 1 FragRMSD | 1.436