@MOLECULE BindingDB_12113 53 57 0 0 0 SMALL NO_CHARGES @ATOM 1 C 19.0751 -2.3671 9.2067 C 2 C 18.5331 -1.0815 9.1153 C 3 N 19.5465 -0.2613 8.7668 N 4 C 20.6957 -0.9506 8.6208 C 5 C 20.4115 -2.2869 8.8644 C 6 C 21.9947 -0.5482 8.2711 C 7 C 22.9957 -1.5402 8.1472 C 8 C 21.3883 -3.2852 8.7326 C 9 C 17.1931 -0.7200 9.2671 C 10 C 16.1315 -1.4446 9.7831 C 11 C 13.7037 -1.0744 9.8827 C 12 C 15.0083 -0.6600 9.5497 C 13 C 15.9766 -2.6786 10.4535 C 14 C 14.6794 -3.1295 10.7909 C 15 C 13.5391 -2.3459 10.5013 C 16 N 16.7221 0.4002 8.8347 N 17 N 15.4677 0.4619 8.9890 N 18 C 22.7007 -2.9132 8.3667 C 19 C 23.7444 -3.9532 8.1716 C 20 C 24.5880 -6.7273 6.7258 C 21 C 22.3795 -6.0093 5.9470 C 22 C 22.8911 -4.5377 5.8485 C 23 C 25.1372 -5.2814 6.5755 C 24 N 24.0654 -4.2336 6.7355 N 25 N 23.4978 -6.9313 5.7862 N 26 C 23.5478 -7.8960 4.8397 C 27 C 22.5113 -8.1929 3.8690 C 28 O 24.5322 -8.6286 4.7378 O 29 C 12.3467 -2.7818 10.8159 C 30 N 11.3045 -3.1771 11.0898 N 31 H 18.5886 -3.2304 9.4261 H 32 H 19.4583 0.6839 8.5865 H 33 H 22.2085 0.4366 8.0973 H 34 H 23.9459 -1.2618 7.9003 H 35 H 21.1317 -4.2601 8.8910 H 36 H 12.8912 -0.4726 9.6663 H 37 H 16.7827 -3.2352 10.7210 H 38 H 14.5825 -4.0425 11.2420 H 39 H 14.8991 1.1969 8.7039 H 40 H 24.6414 -3.5968 8.6849 H 41 H 23.4447 -4.8820 8.6597 H 42 H 25.4331 -7.4142 6.5880 H 43 H 24.2332 -6.8765 7.7459 H 44 H 21.9182 -6.1643 6.9214 H 45 H 21.5912 -6.1287 5.2078 H 46 H 23.2079 -4.3626 4.8161 H 47 H 22.0524 -3.8606 6.0528 H 48 H 25.9553 -5.1226 7.2855 H 49 H 25.5748 -5.1979 5.5768 H 50 H 24.4689 -3.3639 6.3710 H 51 H 21.5828 -8.4705 4.3847 H 52 H 22.7889 -9.0245 3.2049 H 53 H 22.3417 -7.3108 3.2541 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 2 7 4 6 1 8 5 8 1 9 6 7 2 10 7 18 1 11 8 18 2 12 9 10 1 13 9 16 2 14 10 12 1 15 10 13 2 16 11 12 2 17 11 15 1 18 12 17 1 19 13 14 1 20 14 15 2 21 15 29 1 22 16 17 1 23 18 19 1 24 19 24 1 25 20 23 1 26 20 25 1 27 21 22 1 28 21 25 1 29 22 24 1 30 23 24 1 31 25 26 am 32 26 27 1 33 26 28 2 34 29 30 3 35 1 31 1 36 3 32 1 37 6 33 1 38 7 34 1 39 8 35 1 40 11 36 1 41 13 37 1 42 14 38 1 43 17 39 1 44 19 40 1 45 19 41 1 46 20 42 1 47 20 43 1 48 21 44 1 49 21 45 1 50 22 46 1 51 22 47 1 52 23 48 1 53 23 49 1 54 24 50 1 55 27 51 1 56 27 52 1 57 27 53 1 @PROPERTY_DATA Total_Score | 4.9639 Crash | -1.8928 Polar | 2.3582 FragIndex | 1 FragRMSD | 0.770 @MOLECULE BindingDB_12114 52 56 0 0 0 SMALL NO_CHARGES @ATOM 1 C 19.2075 -2.0844 9.2423 C 2 C 18.5207 -0.8789 9.0885 C 3 N 19.4245 0.0244 8.6416 N 4 C 20.6201 -0.5517 8.4502 C 5 C 20.5043 -1.8934 8.7978 C 6 C 21.8172 -0.0590 7.8993 C 7 C 22.8745 -0.9616 7.6498 C 8 C 21.5528 -2.8039 8.5678 C 9 C 17.1704 -0.6129 9.2311 C 10 C 16.1283 -1.3813 9.6791 C 11 C 13.7085 -1.0368 9.8519 C 12 C 14.9891 -0.5936 9.5120 C 13 C 15.9821 -2.6772 10.2336 C 14 C 14.7062 -3.1370 10.5945 C 15 C 13.5557 -2.3305 10.3966 C 16 N 16.6714 0.5239 8.8550 N 17 N 15.4175 0.5658 9.0083 N 18 C 22.7586 -2.3370 7.9736 C 19 C 23.7977 -3.2860 7.4540 C 20 C 22.6828 -6.9873 7.7254 C 21 C 23.2457 -6.5174 5.3836 C 22 C 23.9473 -5.1984 5.8044 C 23 C 23.3424 -5.6477 8.1556 C 24 N 23.2991 -4.6479 7.0452 N 25 N 23.2546 -7.4868 6.4742 N 26 C 23.7316 -8.7407 6.3164 C 27 C 23.7677 -9.7636 7.3553 C 28 O 24.1070 -9.1141 5.2024 O 29 Cl 12.0236 -2.9030 10.8295 Cl 30 H 18.8341 -2.9870 9.5184 H 31 H 19.2226 0.9430 8.4223 H 32 H 21.8993 0.9206 7.6285 H 33 H 23.7245 -0.6078 7.1964 H 34 H 21.4038 -3.7943 8.7777 H 35 H 12.8920 -0.4374 9.7063 H 36 H 16.7972 -3.2738 10.3928 H 37 H 14.6136 -4.0693 11.0025 H 38 H 14.8375 1.3250 8.8108 H 39 H 24.2494 -2.7776 6.5913 H 40 H 24.6061 -3.4079 8.1930 H 41 H 22.7879 -7.6816 8.5606 H 42 H 21.6064 -6.8159 7.5684 H 43 H 22.1955 -6.2920 5.1345 H 44 H 23.7255 -6.8773 4.4565 H 45 H 25.0209 -5.3851 5.9670 H 46 H 23.8352 -4.4767 4.9824 H 47 H 22.7957 -5.2526 9.0235 H 48 H 24.3851 -5.8459 8.4527 H 49 H 22.3070 -4.5531 6.7945 H 50 H 24.4445 -9.4385 8.1555 H 51 H 24.1301 -10.7269 6.9704 H 52 H 22.7620 -9.9248 7.7691 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 2 7 4 6 1 8 5 8 1 9 6 7 2 10 7 18 1 11 8 18 2 12 9 10 1 13 9 16 2 14 10 12 1 15 10 13 2 16 11 12 2 17 11 15 1 18 12 17 1 19 13 14 1 20 14 15 2 21 15 29 1 22 16 17 1 23 18 19 1 24 19 24 1 25 20 23 1 26 20 25 1 27 21 22 1 28 21 25 1 29 22 24 1 30 23 24 1 31 25 26 am 32 26 27 1 33 26 28 2 34 1 30 1 35 3 31 1 36 6 32 1 37 7 33 1 38 8 34 1 39 11 35 1 40 13 36 1 41 14 37 1 42 17 38 1 43 19 39 1 44 19 40 1 45 20 41 1 46 20 42 1 47 21 43 1 48 21 44 1 49 22 45 1 50 22 46 1 51 23 47 1 52 23 48 1 53 24 49 1 54 27 50 1 55 27 51 1 56 27 52 1 @PROPERTY_DATA Total_Score | 4.5560 Crash | -1.3400 Polar | 2.0335 FragIndex | 1 FragRMSD | 1.092 @MOLECULE BindingDB_12115 52 56 0 0 0 SMALL NO_CHARGES @ATOM 1 C 19.3964 -2.4216 9.2690 C 2 C 18.7692 -1.1820 9.0989 C 3 N 19.7151 -0.3183 8.6648 N 4 C 20.8919 -0.9491 8.5163 C 5 C 20.7188 -2.2782 8.8827 C 6 C 22.1358 -0.4949 8.0511 C 7 C 23.1885 -1.4263 7.9137 C 8 C 21.7604 -3.2122 8.7705 C 9 C 17.4218 -0.8670 9.2296 C 10 C 16.3815 -1.6141 9.7369 C 11 C 13.9518 -1.2980 9.8185 C 12 C 15.2418 -0.8640 9.4726 C 13 C 16.2503 -2.8394 10.4235 C 14 C 14.9659 -3.2977 10.7859 C 15 C 13.8194 -2.5358 10.4768 C 16 N 16.9199 0.2215 8.7547 N 17 N 15.6595 0.2546 8.8809 N 18 C 23.0085 -2.8010 8.2331 C 19 C 24.1293 -3.7575 7.9872 C 20 C 25.4128 -6.3252 6.4134 C 21 C 23.1237 -5.9146 5.6838 C 22 C 22.6868 -5.6709 7.1528 C 23 C 24.9927 -6.1238 7.8931 C 24 N 23.8051 -5.2258 8.0519 N 25 N 24.2780 -6.7955 5.6337 N 26 C 24.3075 -7.9545 4.9432 C 27 C 23.2067 -8.4808 4.1490 C 28 O 25.3153 -8.6531 4.9474 O 29 H 18.9747 -3.3075 9.5376 H 30 H 19.5624 0.6150 8.4558 H 31 H 22.2640 0.4840 7.7880 H 32 H 24.0854 -1.0979 7.5469 H 33 H 21.5833 -4.1829 9.0364 H 34 H 13.1321 -0.7274 9.6007 H 35 H 17.0629 -3.3935 10.6841 H 36 H 14.8674 -4.1857 11.2823 H 37 H 12.8926 -2.8775 10.7404 H 38 H 15.0770 0.9754 8.5862 H 39 H 24.5659 -3.5418 7.0084 H 40 H 24.8884 -3.5192 8.7369 H 41 H 25.7643 -5.3753 6.0023 H 42 H 26.2703 -7.0030 6.4012 H 43 H 22.2522 -6.2901 5.1475 H 44 H 23.3842 -4.9599 5.2196 H 45 H 21.8634 -4.9520 7.1543 H 46 H 22.2836 -6.6064 7.5516 H 47 H 24.7391 -7.1014 8.3132 H 48 H 25.8456 -5.7520 8.4672 H 49 H 23.4826 -5.3890 9.0075 H 50 H 22.3394 -8.6560 4.7878 H 51 H 23.4590 -9.4286 3.6648 H 52 H 22.9418 -7.7686 3.3656 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 2 7 4 6 1 8 5 8 1 9 6 7 2 10 7 18 1 11 8 18 2 12 9 10 1 13 9 16 2 14 10 12 1 15 10 13 2 16 11 12 2 17 11 15 1 18 12 17 1 19 13 14 1 20 14 15 2 21 16 17 1 22 18 19 1 23 19 24 1 24 20 23 1 25 20 25 1 26 21 22 1 27 21 25 1 28 22 24 1 29 23 24 1 30 25 26 am 31 26 27 1 32 26 28 2 33 1 29 1 34 3 30 1 35 6 31 1 36 7 32 1 37 8 33 1 38 11 34 1 39 13 35 1 40 14 36 1 41 15 37 1 42 17 38 1 43 19 39 1 44 19 40 1 45 20 41 1 46 20 42 1 47 21 43 1 48 21 44 1 49 22 45 1 50 22 46 1 51 23 47 1 52 23 48 1 53 24 49 1 54 27 50 1 55 27 51 1 56 27 52 1 @PROPERTY_DATA Total_Score | 4.0606 Crash | -0.7215 Polar | 1.6124 FragIndex | 1 FragRMSD | 0.631 @MOLECULE BindingDB_12116 47 51 0 0 0 SMALL NO_CHARGES @ATOM 1 C 19.2531 -2.2935 9.3396 C 2 C 18.6205 -1.0583 9.1540 C 3 N 19.5483 -0.2157 8.6472 N 4 C 20.7156 -0.8567 8.4699 C 5 C 20.5590 -2.1698 8.8938 C 6 C 21.9315 -0.4313 7.9167 C 7 C 22.9795 -1.3695 7.7871 C 8 C 21.5962 -3.1079 8.7761 C 9 C 17.2808 -0.7230 9.3246 C 10 C 16.2224 -1.4764 9.7864 C 11 C 13.7979 -1.1073 9.8716 C 12 C 15.1016 -0.6855 9.5668 C 13 C 16.0540 -2.7409 10.3864 C 14 C 14.7569 -3.1923 10.7114 C 15 C 13.6250 -2.3860 10.4447 C 16 N 16.8028 0.4031 8.9203 N 17 N 15.5439 0.4588 9.0490 N 18 C 22.8380 -2.7226 8.2132 C 19 C 24.0039 -3.6419 8.0244 C 20 C 25.4190 -5.8519 6.1830 C 21 C 23.0472 -5.7533 5.7261 C 22 C 22.7558 -5.7704 7.2509 C 23 C 25.1391 -5.8571 7.7125 C 24 N 23.8574 -5.1474 8.0607 N 25 O 24.3061 -6.3980 5.4491 O 26 C 12.4276 -2.8162 10.7216 C 27 N 11.3699 -3.1963 10.9579 N 28 H 18.8481 -3.1655 9.6712 H 29 H 19.3845 0.7072 8.4008 H 30 H 22.0420 0.5304 7.5903 H 31 H 23.8583 -1.0542 7.3667 H 32 H 21.4082 -4.0616 9.0577 H 33 H 13.0053 -0.4899 9.6732 H 34 H 16.8484 -3.3356 10.6053 H 35 H 14.6510 -4.1148 11.1426 H 36 H 14.9809 1.2111 8.8006 H 37 H 24.5048 -3.3436 7.0990 H 38 H 24.6806 -3.3775 8.8461 H 39 H 25.6358 -4.8380 5.8345 H 40 H 26.2953 -6.4699 5.9767 H 41 H 22.2622 -6.2997 5.1983 H 42 H 23.0515 -4.7280 5.3443 H 43 H 21.7947 -5.3135 7.4476 H 44 H 22.6492 -6.8166 7.5588 H 45 H 25.0673 -6.8979 8.0453 H 46 H 25.9964 -5.4291 8.2386 H 47 H 23.6604 -5.3785 9.0373 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 2 7 4 6 1 8 5 8 1 9 6 7 2 10 7 18 1 11 8 18 2 12 9 10 1 13 9 16 2 14 10 12 1 15 10 13 2 16 11 12 2 17 11 15 1 18 12 17 1 19 13 14 1 20 14 15 2 21 15 26 1 22 16 17 1 23 18 19 1 24 19 24 1 25 20 23 1 26 20 25 1 27 21 22 1 28 21 25 1 29 22 24 1 30 23 24 1 31 26 27 3 32 1 28 1 33 3 29 1 34 6 30 1 35 7 31 1 36 8 32 1 37 11 33 1 38 13 34 1 39 14 35 1 40 17 36 1 41 19 37 1 42 19 38 1 43 20 39 1 44 20 40 1 45 21 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 @PROPERTY_DATA Total_Score | 4.6408 Crash | -0.6861 Polar | 1.8599 FragIndex | 1 FragRMSD | 0.750 @MOLECULE BindingDB_12123 53 58 0 0 0 SMALL NO_CHARGES @ATOM 1 C 20.1270 -2.1704 10.0078 C 2 C 19.4077 -1.3239 9.1451 C 3 N 20.2901 -0.8264 8.2547 N 4 C 21.5150 -1.3271 8.4868 C 5 C 21.4513 -2.1585 9.5982 C 6 C 22.7287 -1.1499 7.8051 C 7 C 23.8806 -1.8017 8.2842 C 8 C 22.5890 -2.8092 10.1018 C 9 C 18.0558 -1.0266 9.1291 C 10 C 17.0125 -1.5998 9.8207 C 11 C 14.5894 -1.2614 9.8095 C 12 C 15.8803 -0.9464 9.3584 C 13 C 16.8699 -2.6211 10.7802 C 14 C 15.5876 -2.9530 11.2558 C 15 C 14.4262 -2.2850 10.7811 C 16 N 17.5650 -0.1391 8.3363 N 17 N 16.3056 -0.0607 8.4548 N 18 C 23.8352 -2.6135 9.4593 C 19 C 25.0806 -3.1864 10.0470 C 20 C 26.6975 0.0766 11.5075 C 21 C 28.4491 -1.3407 10.6691 C 22 C 27.4341 -2.2943 9.9984 C 23 C 25.6075 -0.8271 10.8729 C 24 N 26.0885 -2.2377 10.6622 N 25 O 27.9249 0.0014 10.7498 O 26 C 13.1424 -2.6580 11.2761 C 27 C 11.8807 -2.2681 10.8294 C 28 C 10.9602 -2.9125 11.6420 C 29 N 12.9040 -3.4898 12.3083 N 30 N 11.6394 -3.6483 12.5334 N 31 H 19.7818 -2.6946 10.8071 H 32 H 20.0767 -0.2134 7.5358 H 33 H 22.7756 -0.5416 6.9849 H 34 H 24.7713 -1.6540 7.8055 H 35 H 22.5006 -3.3757 10.9498 H 36 H 13.7929 -0.7518 9.4219 H 37 H 17.6675 -3.1529 11.1156 H 38 H 15.5171 -3.6993 11.9442 H 39 H 15.7288 0.5290 7.9459 H 40 H 24.8222 -3.8891 10.8428 H 41 H 25.5407 -3.8038 9.2686 H 42 H 26.3591 1.1168 11.4865 H 43 H 26.8738 -0.2173 12.5503 H 44 H 28.7122 -1.7111 11.6703 H 45 H 29.3650 -1.3135 10.0735 H 46 H 27.3493 -2.0249 8.9432 H 47 H 27.8285 -3.3152 10.0633 H 48 H 24.7284 -0.8330 11.5350 H 49 H 25.3155 -0.3948 9.9085 H 50 H 26.2498 -2.6028 11.6149 H 51 H 11.6598 -1.6432 10.0506 H 52 H 9.9429 -2.8493 11.5810 H 53 H 13.5981 -3.9251 12.8279 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 2 7 4 6 1 8 5 8 1 9 6 7 2 10 7 18 1 11 8 18 2 12 9 10 1 13 9 16 2 14 10 12 1 15 10 13 2 16 11 12 2 17 11 15 1 18 12 17 1 19 13 14 1 20 14 15 2 21 15 26 1 22 16 17 1 23 18 19 1 24 19 24 1 25 20 23 1 26 20 25 1 27 21 22 1 28 21 25 1 29 22 24 1 30 23 24 1 31 26 27 2 32 26 29 1 33 27 28 1 34 28 30 2 35 29 30 1 36 1 31 1 37 3 32 1 38 6 33 1 39 7 34 1 40 8 35 1 41 11 36 1 42 13 37 1 43 14 38 1 44 17 39 1 45 19 40 1 46 19 41 1 47 20 42 1 48 20 43 1 49 21 44 1 50 21 45 1 51 22 46 1 52 22 47 1 53 23 48 1 54 23 49 1 55 24 50 1 56 27 51 1 57 28 52 1 58 29 53 1 @PROPERTY_DATA Total_Score | 5.1130 Crash | -0.9977 Polar | 2.0902 FragIndex | 1 FragRMSD | 0.795 @MOLECULE BindingDB_12124 54 59 0 0 0 SMALL NO_CHARGES @ATOM 1 C 19.9141 -2.3072 9.8567 C 2 C 19.1933 -1.3094 9.1865 C 3 N 20.0684 -0.6717 8.3772 N 4 C 21.2900 -1.2124 8.4891 C 5 C 21.2352 -2.2369 9.4275 C 6 C 22.4853 -0.8956 7.8244 C 7 C 23.6353 -1.6615 8.1119 C 8 C 22.3898 -2.9731 9.7596 C 9 C 17.8412 -0.9863 9.2182 C 10 C 16.7947 -1.5244 9.9345 C 11 C 14.3798 -1.1136 9.9493 C 12 C 15.6702 -0.8552 9.4706 C 13 C 16.6414 -2.4961 10.9433 C 14 C 15.3555 -2.7719 11.4468 C 15 C 14.2018 -2.0843 10.9749 C 16 N 17.3491 -0.0817 8.4394 N 17 N 16.0941 0.0210 8.5627 N 18 C 23.6095 -2.6980 9.0841 C 19 C 24.8356 -3.4977 9.3612 C 20 C 28.2013 -2.9261 11.2052 C 21 C 26.8708 -0.7546 11.2475 C 22 C 25.8701 -1.3848 10.2380 C 23 C 27.1663 -3.5048 10.2070 C 24 N 25.8060 -2.8796 10.3269 N 25 C 28.2776 -1.3845 11.1004 C 26 C 12.9417 -2.3018 11.5468 C 27 C 11.8697 -2.8318 10.9299 C 28 C 12.5900 -1.9380 12.7854 C 29 S 10.9515 -2.2075 13.1437 S 30 N 10.8051 -2.8484 11.6303 N 31 H 19.5589 -2.9813 10.5293 H 32 H 19.8470 0.0785 7.8016 H 33 H 22.5050 -0.1611 7.1189 H 34 H 24.5010 -1.4518 7.6046 H 35 H 22.3337 -3.7186 10.4538 H 36 H 13.5965 -0.5697 9.5745 H 37 H 17.4450 -2.9945 11.3239 H 38 H 15.2732 -3.4878 12.1718 H 39 H 15.5158 0.6277 8.0724 H 40 H 24.5276 -4.4742 9.7370 H 41 H 25.3484 -3.6889 8.4180 H 42 H 27.9237 -3.2043 12.2240 H 43 H 29.1908 -3.3490 10.9994 H 44 H 26.9435 0.3228 11.0769 H 45 H 26.5139 -0.9066 12.2706 H 46 H 24.8845 -0.9640 10.4474 H 47 H 26.1520 -1.0719 9.2298 H 48 H 27.5554 -3.3754 9.1935 H 49 H 27.0948 -4.5764 10.4019 H 50 H 25.4677 -3.1009 11.2659 H 51 H 28.9424 -0.9955 11.8785 H 52 H 28.7050 -1.1039 10.1303 H 53 H 11.8981 -3.2287 10.0179 H 54 H 13.1913 -1.4750 13.4269 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 2 7 4 6 1 8 5 8 1 9 6 7 2 10 7 18 1 11 8 18 2 12 9 10 1 13 9 16 2 14 10 12 1 15 10 13 2 16 11 12 2 17 11 15 1 18 12 17 1 19 13 14 1 20 14 15 2 21 15 26 1 22 16 17 1 23 18 19 1 24 19 24 1 25 20 23 1 26 20 25 1 27 21 22 1 28 21 25 1 29 22 24 1 30 23 24 1 31 26 27 1 32 26 28 2 33 27 30 2 34 28 29 1 35 29 30 1 36 1 31 1 37 3 32 1 38 6 33 1 39 7 34 1 40 8 35 1 41 11 36 1 42 13 37 1 43 14 38 1 44 17 39 1 45 19 40 1 46 19 41 1 47 20 42 1 48 20 43 1 49 21 44 1 50 21 45 1 51 22 46 1 52 22 47 1 53 23 48 1 54 23 49 1 55 24 50 1 56 25 51 1 57 25 52 1 58 27 53 1 59 28 54 1 @PROPERTY_DATA Total_Score | 5.3657 Crash | -0.7728 Polar | 1.9629 FragIndex | 1 FragRMSD | 0.526 @MOLECULE BindingDB_12125 54 59 0 0 0 SMALL NO_CHARGES @ATOM 1 C 19.3682 -2.4108 9.2632 C 2 C 18.8002 -1.1454 9.0866 C 3 N 19.7846 -0.3250 8.6499 N 4 C 20.9414 -1.0029 8.5353 C 5 C 20.7036 -2.3206 8.9107 C 6 C 22.2211 -0.6071 8.1083 C 7 C 23.2453 -1.5778 8.0347 C 8 C 21.7082 -3.2981 8.8497 C 9 C 17.4707 -0.7810 9.2601 C 10 C 16.4779 -1.4212 9.9665 C 11 C 14.1191 -0.9332 10.4004 C 12 C 15.3442 -0.6423 9.7790 C 13 C 16.4080 -2.5458 10.8109 C 14 C 15.1903 -2.8589 11.4462 C 15 C 14.0354 -2.0481 11.2742 C 16 N 16.9521 0.2742 8.7313 N 17 N 15.7165 0.3738 8.9997 N 18 C 22.9965 -2.9337 8.3857 C 19 C 24.0404 -3.9794 8.2008 C 20 C 24.4746 -6.8628 6.7655 C 21 C 22.3522 -5.6528 5.9725 C 22 C 23.2095 -4.3657 5.8129 C 23 C 25.2434 -5.5148 6.6266 C 24 N 24.3697 -4.2990 6.7693 N 25 C 23.2387 -6.9164 5.8282 C 26 C 12.8545 -2.2771 12.0290 C 27 C 11.0004 -3.0158 13.6187 C 28 C 10.7864 -1.8173 12.9413 C 29 N 11.7889 -1.4434 12.1049 N 30 S 12.5280 -3.5898 13.1009 S 31 H 18.9021 -3.2747 9.5343 H 32 H 19.6751 0.6158 8.4445 H 33 H 22.4006 0.3611 7.8326 H 34 H 24.1685 -1.3006 7.6940 H 35 H 21.4840 -4.2656 9.0983 H 36 H 13.3245 -0.3042 10.2539 H 37 H 17.2290 -3.1107 11.0153 H 38 H 15.1774 -3.6628 12.0782 H 39 H 15.1302 1.0950 8.7126 H 40 H 24.9489 -3.6177 8.6894 H 41 H 23.7483 -4.8937 8.7244 H 42 H 25.1512 -7.6898 6.5246 H 43 H 24.1478 -6.9991 7.7992 H 44 H 21.8625 -5.6545 6.9504 H 45 H 21.5698 -5.6719 5.2086 H 46 H 23.6024 -4.3299 4.7894 H 47 H 22.5586 -3.4905 5.9118 H 48 H 26.0664 -5.4940 7.3502 H 49 H 25.7080 -5.4791 5.6360 H 50 H 24.9434 -3.5148 6.4531 H 51 H 23.5761 -6.9974 4.7897 H 52 H 22.6405 -7.8026 6.0568 H 53 H 10.3837 -3.4571 14.2990 H 54 H 9.9441 -1.2558 13.0736 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 2 7 4 6 1 8 5 8 1 9 6 7 2 10 7 18 1 11 8 18 2 12 9 10 1 13 9 16 2 14 10 12 1 15 10 13 2 16 11 12 2 17 11 15 1 18 12 17 1 19 13 14 1 20 14 15 2 21 15 26 1 22 16 17 1 23 18 19 1 24 19 24 1 25 20 23 1 26 20 25 1 27 21 22 1 28 21 25 1 29 22 24 1 30 23 24 1 31 26 29 2 32 26 30 1 33 27 28 2 34 27 30 1 35 28 29 1 36 1 31 1 37 3 32 1 38 6 33 1 39 7 34 1 40 8 35 1 41 11 36 1 42 13 37 1 43 14 38 1 44 17 39 1 45 19 40 1 46 19 41 1 47 20 42 1 48 20 43 1 49 21 44 1 50 21 45 1 51 22 46 1 52 22 47 1 53 23 48 1 54 23 49 1 55 24 50 1 56 25 51 1 57 25 52 1 58 27 53 1 59 28 54 1 @PROPERTY_DATA Total_Score | 4.5211 Crash | -0.9783 Polar | 1.6346 FragIndex | 1 FragRMSD | 0.766 @MOLECULE BindingDB_12126 54 59 0 0 0 SMALL NO_CHARGES @ATOM 1 C 20.0024 -2.4719 9.6178 C 2 C 19.2845 -1.3488 9.1728 C 3 N 20.1879 -0.4850 8.6585 N 4 C 21.4238 -0.9988 8.7350 C 5 C 21.3455 -2.2538 9.3363 C 6 C 22.6433 -0.4750 8.2972 C 7 C 23.8083 -1.2863 8.4486 C 8 C 22.4964 -3.0403 9.5308 C 9 C 17.9182 -1.0900 9.1723 C 10 C 16.8770 -1.7084 9.8305 C 11 C 14.4519 -1.3622 9.8498 C 12 C 15.7408 -1.0363 9.4051 C 13 C 16.7394 -2.7507 10.7647 C 14 C 15.4510 -3.0942 11.2325 C 15 C 14.2826 -2.4100 10.7997 C 16 N 17.4167 -0.1475 8.4546 N 17 N 16.1559 -0.0860 8.5697 N 18 C 23.7658 -2.5324 9.0923 C 19 C 25.0038 -3.3576 9.2203 C 20 C 27.2989 -0.9922 9.5329 C 21 C 28.2554 -3.3519 9.3232 C 22 C 27.1928 -3.8274 10.3527 C 23 C 26.2587 -1.5523 10.5406 C 24 N 25.9354 -3.0048 10.3574 N 25 C 28.5877 -1.8519 9.5225 C 26 C 11.8710 -2.2143 11.0342 C 27 C 10.9957 -2.8305 11.8205 C 28 N 13.0500 -2.7332 11.3079 N 29 N 12.8303 -3.6114 12.2125 N 30 N 11.6472 -3.6741 12.5162 N 31 H 19.6300 -3.3271 10.0325 H 32 H 19.9741 0.3918 8.2981 H 33 H 22.7020 0.4306 7.8425 H 34 H 24.6863 -0.9095 8.0850 H 35 H 22.4221 -3.9553 9.9694 H 36 H 13.6657 -0.8175 9.5013 H 37 H 17.5536 -3.2470 11.1200 H 38 H 15.3801 -3.8597 11.9101 H 39 H 15.5716 0.5410 8.1148 H 40 H 24.7085 -4.4005 9.3364 H 41 H 25.5478 -3.3130 8.2715 H 42 H 26.8703 -0.9778 8.5267 H 43 H 27.5570 0.0390 9.7996 H 44 H 29.1677 -3.9430 9.4410 H 45 H 27.8855 -3.5086 8.3094 H 46 H 26.9664 -4.8825 10.1664 H 47 H 27.6405 -3.7825 11.3519 H 48 H 26.6527 -1.4177 11.5539 H 49 H 25.3539 -0.9430 10.4917 H 50 H 25.4611 -3.2763 11.2278 H 51 H 29.2448 -1.5130 8.7167 H 52 H 29.1204 -1.7167 10.4695 H 53 H 11.6470 -1.5015 10.3835 H 54 H 10.0217 -2.6581 11.8711 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 2 7 4 6 1 8 5 8 1 9 6 7 2 10 7 18 1 11 8 18 2 12 9 10 1 13 9 16 2 14 10 12 1 15 10 13 2 16 11 12 2 17 11 15 1 18 12 17 1 19 13 14 1 20 14 15 2 21 15 28 1 22 16 17 1 23 18 19 1 24 19 24 1 25 20 23 1 26 20 25 1 27 21 22 1 28 21 25 1 29 22 24 1 30 23 24 1 31 26 27 2 32 26 28 1 33 27 30 1 34 28 29 1 35 29 30 2 36 1 31 1 37 3 32 1 38 6 33 1 39 7 34 1 40 8 35 1 41 11 36 1 42 13 37 1 43 14 38 1 44 17 39 1 45 19 40 1 46 19 41 1 47 20 42 1 48 20 43 1 49 21 44 1 50 21 45 1 51 22 46 1 52 22 47 1 53 23 48 1 54 23 49 1 55 24 50 1 56 25 51 1 57 25 52 1 58 26 53 1 59 27 54 1 @PROPERTY_DATA Total_Score | 5.4015 Crash | -0.7009 Polar | 2.4702 FragIndex | 1 FragRMSD | 0.554 @MOLECULE BindingDB_12127 57 62 0 0 0 SMALL NO_CHARGES @ATOM 1 C 19.3878 -2.0550 9.5435 C 2 C 18.6107 -0.9572 9.1453 C 3 N 19.4070 -0.1784 8.3744 N 4 C 20.6144 -0.7471 8.2281 C 5 C 20.6409 -1.9336 8.9603 C 6 C 21.7193 -0.3496 7.4676 C 7 C 22.8624 -1.1682 7.4481 C 8 C 21.7819 -2.7662 8.9475 C 9 C 17.2676 -0.6730 9.3642 C 10 C 16.2991 -1.3577 10.0712 C 11 C 13.9433 -0.9227 10.5633 C 12 C 15.1530 -0.5909 9.9384 C 13 C 16.2289 -2.5485 10.8186 C 14 C 15.0173 -2.8990 11.4556 C 15 C 13.8552 -2.0801 11.3938 C 16 N 16.7019 0.3737 8.8608 N 17 N 15.4763 0.4458 9.1670 N 18 C 22.9018 -2.4027 8.1630 C 19 C 24.0883 -3.3004 8.0522 C 20 C 24.8750 -6.8405 6.6601 C 21 C 22.5548 -6.1575 5.8944 C 22 C 22.8384 -4.7094 6.3706 C 23 C 25.0987 -5.3887 7.1626 C 24 N 23.8193 -4.6755 7.5076 N 25 C 23.8617 -6.8808 5.4901 C 26 C 12.3367 -3.2732 12.9925 C 27 C 11.1051 -2.9353 13.3751 C 28 N 12.7004 -2.3344 12.1053 N 29 N 11.6981 -1.5490 12.0380 N 30 N 10.7661 -1.8854 12.7636 N 31 C 13.0308 -4.4273 13.5310 C 32 H 19.1083 -2.8407 10.1339 H 33 H 19.1330 0.6398 7.9372 H 34 H 21.6760 0.5114 6.9068 H 35 H 23.6515 -0.8826 6.8690 H 36 H 21.7610 -3.6539 9.4614 H 37 H 13.1503 -0.2899 10.4411 H 38 H 17.0375 -3.1592 10.9105 H 39 H 15.0207 -3.7710 11.9733 H 40 H 14.8591 1.1439 8.8862 H 41 H 24.8646 -2.8198 7.4422 H 42 H 24.4998 -3.4026 9.0598 H 43 H 25.8272 -7.2643 6.3267 H 44 H 24.5025 -7.4523 7.4819 H 45 H 22.0688 -6.7219 6.6983 H 46 H 21.8703 -6.1415 5.0419 H 47 H 23.2023 -4.1140 5.5253 H 48 H 21.8853 -4.2867 6.6913 H 49 H 25.7443 -5.4339 8.0491 H 50 H 25.6418 -4.8302 6.3936 H 51 H 23.3885 -5.2049 8.2659 H 52 H 24.2931 -6.3958 4.6098 H 53 H 23.6404 -7.9173 5.2282 H 54 H 10.5395 -3.4028 14.0424 H 55 H 13.9409 -4.1086 14.0383 H 56 H 13.2799 -5.1194 12.7245 H 57 H 12.4203 -4.9781 14.2550 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 2 7 4 6 1 8 5 8 1 9 6 7 2 10 7 18 1 11 8 18 2 12 9 10 1 13 9 16 2 14 10 12 1 15 10 13 2 16 11 12 2 17 11 15 1 18 12 17 1 19 13 14 1 20 14 15 2 21 15 28 1 22 16 17 1 23 18 19 1 24 19 24 1 25 20 23 1 26 20 25 1 27 21 22 1 28 21 25 1 29 22 24 1 30 23 24 1 31 26 27 2 32 26 28 1 33 26 31 1 34 27 30 1 35 28 29 1 36 29 30 2 37 1 32 1 38 3 33 1 39 6 34 1 40 7 35 1 41 8 36 1 42 11 37 1 43 13 38 1 44 14 39 1 45 17 40 1 46 19 41 1 47 19 42 1 48 20 43 1 49 20 44 1 50 21 45 1 51 21 46 1 52 22 47 1 53 22 48 1 54 23 49 1 55 23 50 1 56 24 51 1 57 25 52 1 58 25 53 1 59 27 54 1 60 31 55 1 61 31 56 1 62 31 57 1 @PROPERTY_DATA Total_Score | 4.6322 Crash | -0.4511 Polar | 1.4459 FragIndex | 1 FragRMSD | 0.776 @MOLECULE BindingDB_12128 55 60 0 0 0 SMALL NO_CHARGES @ATOM 1 C 19.2462 -2.4064 9.3194 C 2 C 18.6764 -1.1409 9.1444 C 3 N 19.6543 -0.3246 8.6905 N 4 C 20.8069 -1.0037 8.5605 C 5 C 20.5761 -2.3212 8.9420 C 6 C 22.0772 -0.6026 8.1134 C 7 C 23.1019 -1.5713 8.0235 C 8 C 21.5841 -3.2947 8.8673 C 9 C 17.3547 -0.7609 9.3355 C 10 C 16.3552 -1.3854 10.0473 C 11 C 14.0062 -0.8594 10.4878 C 12 C 15.2374 -0.5823 9.8739 C 13 C 16.2619 -2.5213 10.8748 C 14 C 15.0343 -2.8212 11.5004 C 15 C 13.8909 -1.9899 11.3399 C 16 N 16.8519 0.3062 8.8157 N 17 N 15.6219 0.4303 9.0965 N 18 C 22.8641 -2.9254 8.3837 C 19 C 23.9188 -3.9578 8.1867 C 20 C 22.5014 -5.8138 5.9008 C 21 C 24.7937 -6.6861 6.6545 C 22 C 25.3331 -5.2316 6.5507 C 23 C 23.1252 -4.3961 5.8053 C 24 N 24.2796 -4.1792 6.7448 N 25 C 23.5837 -6.9061 5.7105 C 26 C 11.7349 -1.4005 12.3539 C 27 C 11.2856 -3.3679 13.2240 C 28 C 10.7958 -2.0809 13.1093 C 29 N 12.7331 -2.2603 12.0403 N 30 N 12.4541 -3.4227 12.5660 N 31 H 18.7831 -3.2670 9.6059 H 32 H 19.5438 0.6159 8.4865 H 33 H 22.2464 0.3665 7.8357 H 34 H 24.0194 -1.2884 7.6706 H 35 H 21.3707 -4.2612 9.1243 H 36 H 13.2199 -0.2290 10.3233 H 37 H 17.0711 -3.1099 11.0631 H 38 H 14.9961 -3.6373 12.1155 H 39 H 15.0442 1.1595 8.8120 H 40 H 24.8023 -3.6169 8.7339 H 41 H 23.6176 -4.9065 8.6394 H 42 H 22.0176 -5.9397 6.8731 H 43 H 21.7348 -5.9234 5.1284 H 44 H 25.5902 -7.3871 6.3914 H 45 H 24.4944 -6.8948 7.6849 H 46 H 26.1489 -5.1000 7.2680 H 47 H 25.7725 -5.0953 5.5580 H 48 H 23.4844 -4.2419 4.7832 H 49 H 22.3397 -3.6544 5.9627 H 50 H 24.7140 -3.3026 6.4438 H 51 H 23.1448 -7.8900 5.9031 H 52 H 23.9303 -6.8907 4.6724 H 53 H 11.6738 -0.4082 12.1163 H 54 H 10.8477 -4.1389 13.7286 H 55 H 9.9328 -1.7085 13.5091 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 2 7 4 6 1 8 5 8 1 9 6 7 2 10 7 18 1 11 8 18 2 12 9 10 1 13 9 16 2 14 10 12 1 15 10 13 2 16 11 12 2 17 11 15 1 18 12 17 1 19 13 14 1 20 14 15 2 21 15 29 1 22 16 17 1 23 18 19 1 24 19 24 1 25 20 23 1 26 20 25 1 27 21 22 1 28 21 25 1 29 22 24 1 30 23 24 1 31 26 28 2 32 26 29 1 33 27 28 1 34 27 30 2 35 29 30 1 36 1 31 1 37 3 32 1 38 6 33 1 39 7 34 1 40 8 35 1 41 11 36 1 42 13 37 1 43 14 38 1 44 17 39 1 45 19 40 1 46 19 41 1 47 20 42 1 48 20 43 1 49 21 44 1 50 21 45 1 51 22 46 1 52 22 47 1 53 23 48 1 54 23 49 1 55 24 50 1 56 25 51 1 57 25 52 1 58 26 53 1 59 27 54 1 60 28 55 1 @PROPERTY_DATA Total_Score | 5.0359 Crash | -0.6302 Polar | 1.8526 FragIndex | 1 FragRMSD | 0.751 @MOLECULE BindingDB_12129 54 59 0 0 0 SMALL NO_CHARGES @ATOM 1 C 23.2174 -2.7407 9.6862 C 2 C 23.0615 -1.8448 8.6244 C 3 N 24.2238 -1.8420 7.9314 N 4 C 25.0887 -2.7189 8.4760 C 5 C 24.4859 -3.2965 9.5891 C 6 C 26.3889 -3.0977 8.1016 C 7 C 27.0643 -4.0739 8.8649 C 8 C 25.1522 -4.2540 10.3804 C 9 C 21.9481 -1.0890 8.2846 C 10 C 20.6511 -1.1589 8.7400 C 11 C 18.6157 0.1045 8.2462 C 12 C 19.9813 -0.1555 8.0532 C 13 C 19.9331 -1.9655 9.6436 C 14 C 18.5627 -1.7129 9.8625 C 15 C 17.8773 -0.6805 9.1675 C 16 N 22.0058 -0.1496 7.4077 N 17 N 20.8825 0.4162 7.2563 N 18 C 26.4633 -4.6610 10.0146 C 19 C 27.2461 -5.6755 10.7865 C 20 C 26.2168 -8.5749 12.1262 C 21 C 28.4441 -7.7382 13.0346 C 22 C 27.8192 -6.3247 13.1714 C 23 C 25.6802 -7.1139 12.1922 C 24 N 26.7399 -6.0462 12.1605 N 25 C 27.3447 -8.8200 13.1591 C 26 C 14.6343 0.2932 9.1371 C 27 C 14.5904 -0.7058 9.9973 C 28 N 16.5418 -0.4644 9.3599 N 29 N 15.8457 0.4231 8.7665 N 30 N 15.7793 -1.1502 10.1180 N 31 H 22.5507 -2.9689 10.4216 H 32 H 24.4021 -1.3063 7.1404 H 33 H 26.8332 -2.6766 7.2826 H 34 H 28.0110 -4.3473 8.5822 H 35 H 24.6741 -4.6562 11.1929 H 36 H 18.1724 0.8535 7.7107 H 37 H 20.3759 -2.7363 10.1371 H 38 H 18.0665 -2.3022 10.5322 H 39 H 20.7028 1.1541 6.6544 H 40 H 27.3506 -6.5743 10.1730 H 41 H 28.2521 -5.2572 10.8878 H 42 H 25.3960 -9.2725 12.3220 H 43 H 26.5959 -8.7780 11.1203 H 44 H 28.9391 -7.8282 12.0632 H 45 H 29.1999 -7.8905 13.8097 H 46 H 27.3933 -6.2276 14.1744 H 47 H 28.6161 -5.5781 13.1135 H 48 H 24.9698 -6.9654 11.3760 H 49 H 25.1170 -7.0006 13.1240 H 50 H 26.2883 -5.2006 12.5141 H 51 H 26.9280 -8.7980 14.1701 H 52 H 27.7820 -9.8089 12.9975 H 53 H 13.8662 0.8330 8.8189 H 54 H 13.7860 -1.0471 10.4664 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 2 7 4 6 1 8 5 8 1 9 6 7 2 10 7 18 1 11 8 18 2 12 9 10 1 13 9 16 2 14 10 12 1 15 10 13 2 16 11 12 2 17 11 15 1 18 12 17 1 19 13 14 1 20 14 15 2 21 15 28 1 22 16 17 1 23 18 19 1 24 19 24 1 25 20 23 1 26 20 25 1 27 21 22 1 28 21 25 1 29 22 24 1 30 23 24 1 31 26 27 1 32 26 29 2 33 27 30 2 34 28 29 1 35 28 30 1 36 1 31 1 37 3 32 1 38 6 33 1 39 7 34 1 40 8 35 1 41 11 36 1 42 13 37 1 43 14 38 1 44 17 39 1 45 19 40 1 46 19 41 1 47 20 42 1 48 20 43 1 49 21 44 1 50 21 45 1 51 22 46 1 52 22 47 1 53 23 48 1 54 23 49 1 55 24 50 1 56 25 51 1 57 25 52 1 58 26 53 1 59 27 54 1 @PROPERTY_DATA Total_Score | 4.3777 Crash | -0.8344 Polar | 3.0062 FragIndex | 1 FragRMSD | 1.183 @MOLECULE BindingDB_12130 58 63 0 0 0 SMALL NO_CHARGES @ATOM 1 C 15.5002 -2.1574 11.4850 C 2 C 15.5008 -1.3448 10.3477 C 3 N 14.2226 -1.1924 9.9429 N 4 C 13.4139 -1.9015 10.7372 C 5 C 14.1781 -2.5239 11.7110 C 6 C 12.0239 -2.0807 10.6871 C 7 C 11.4190 -2.9000 11.6572 C 8 C 13.5965 -3.3649 12.6841 C 9 C 16.5739 -0.8302 9.6640 C 10 C 17.8572 -1.2986 9.6000 C 11 C 19.8392 -0.6215 8.3460 C 12 C 18.4918 -0.4606 8.6981 C 13 C 18.5604 -2.3790 10.1635 C 14 C 19.9142 -2.5661 9.8193 C 15 C 20.5818 -1.6823 8.9239 C 16 N 16.4721 0.1720 8.8678 N 17 N 17.5742 0.4180 8.2979 N 18 C 12.1856 -3.5715 12.6537 C 19 C 11.4169 -4.4437 13.5935 C 20 C 13.2627 -6.7719 16.0869 C 21 C 13.0208 -7.9559 13.8303 C 22 C 12.5894 -6.6174 13.1873 C 23 C 12.7253 -5.4673 15.4489 C 24 N 11.9477 -5.7051 14.1975 N 25 C 13.9571 -7.6945 15.0428 C 26 C 21.9656 -1.8511 8.6088 C 27 C 22.5396 -3.1432 8.5314 C 28 C 22.8023 -0.7376 8.3550 C 29 C 24.1576 -0.9191 8.0320 C 30 C 24.7151 -2.2117 7.9950 C 31 C 23.9048 -3.3244 8.2454 C 32 H 16.2909 -2.4359 12.0701 H 33 H 13.9331 -0.6848 9.1707 H 34 H 11.4685 -1.6402 9.9453 H 35 H 10.4023 -3.0258 11.6053 H 36 H 14.2250 -3.7723 13.3883 H 37 H 20.2539 0.0258 7.6746 H 38 H 18.1024 -3.0287 10.8005 H 39 H 20.4156 -3.3496 10.2507 H 40 H 17.7267 1.1239 7.6505 H 41 H 11.0715 -3.7917 14.4073 H 42 H 10.5176 -4.7577 13.0573 H 43 H 13.9805 -6.5130 16.8732 H 44 H 12.4263 -7.3082 16.5526 H 45 H 12.1350 -8.4955 14.1759 H 46 H 13.5346 -8.5782 13.0909 H 47 H 13.4601 -6.1537 12.7140 H 48 H 11.8683 -6.8322 12.3921 H 49 H 12.0864 -4.9575 16.1874 H 50 H 13.5479 -4.8070 15.2135 H 51 H 11.1217 -6.2080 14.5230 H 52 H 14.8860 -7.2344 14.6874 H 53 H 14.2081 -8.6490 15.5135 H 54 H 21.9572 -3.9679 8.6538 H 55 H 22.4493 0.2222 8.4060 H 56 H 24.7392 -0.1043 7.8304 H 57 H 25.7097 -2.3351 7.7883 H 58 H 24.3047 -4.2644 8.1947 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 2 7 4 6 1 8 5 8 1 9 6 7 2 10 7 18 1 11 8 18 2 12 9 10 1 13 9 16 2 14 10 12 1 15 10 13 2 16 11 12 2 17 11 15 1 18 12 17 1 19 13 14 1 20 14 15 2 21 15 26 1 22 16 17 1 23 18 19 1 24 19 24 1 25 20 23 1 26 20 25 1 27 21 22 1 28 21 25 1 29 22 24 1 30 23 24 1 31 26 27 1 32 26 28 2 33 27 31 2 34 28 29 1 35 29 30 2 36 30 31 1 37 1 32 1 38 3 33 1 39 6 34 1 40 7 35 1 41 8 36 1 42 11 37 1 43 13 38 1 44 14 39 1 45 17 40 1 46 19 41 1 47 19 42 1 48 20 43 1 49 20 44 1 50 21 45 1 51 21 46 1 52 22 47 1 53 22 48 1 54 23 49 1 55 23 50 1 56 24 51 1 57 25 52 1 58 25 53 1 59 27 54 1 60 28 55 1 61 29 56 1 62 30 57 1 63 31 58 1 @PROPERTY_DATA Total_Score | 3.8759 Crash | -2.0162 Polar | 0.2387 FragIndex | 1 FragRMSD | 1.265 @MOLECULE BindingDB_12131 58 63 0 0 0 SMALL NO_CHARGES @ATOM 1 C 19.8277 -2.3738 9.7567 C 2 C 19.1189 -1.3079 9.1863 C 3 N 20.0144 -0.5611 8.5024 N 4 C 21.2398 -1.0915 8.6064 C 5 C 21.1624 -2.2294 9.4009 C 6 C 22.4642 -0.6837 8.0479 C 7 C 23.6253 -1.4436 8.3219 C 8 C 22.3153 -2.9866 9.6917 C 9 C 17.7664 -1.0032 9.2155 C 10 C 16.6976 -1.6231 9.8320 C 11 C 14.2738 -1.2245 9.8179 C 12 C 15.5817 -0.9073 9.4179 C 13 C 16.5136 -2.7132 10.7080 C 14 C 15.2117 -3.0502 11.1401 C 15 C 14.0802 -2.3004 10.7220 C 16 N 17.2942 -0.0167 8.5360 N 17 N 16.0347 0.0690 8.6315 N 18 C 23.5733 -2.5838 9.1623 C 19 C 24.8084 -3.3816 9.4133 C 20 C 27.0519 -0.7687 11.2487 C 21 C 28.1882 -3.0487 11.3073 C 22 C 27.1314 -3.5517 10.2884 C 23 C 26.0517 -1.3194 10.1916 C 24 N 25.8339 -2.7948 10.3483 N 25 C 28.4057 -1.5236 11.1914 C 26 C 12.8104 -2.6331 11.1701 C 27 C 12.3383 -2.9348 12.3847 C 28 C 12.9044 -2.7965 13.7106 C 29 O 14.2611 -2.3424 13.7033 O 30 N 11.7899 -2.7263 10.4058 N 31 N 10.8100 -3.0977 11.0379 N 32 N 11.1069 -3.2348 12.2169 N 33 H 19.4608 -3.1324 10.3201 H 34 H 19.8029 0.2472 8.0071 H 35 H 22.5035 0.1405 7.4410 H 36 H 24.5069 -1.1665 7.8915 H 37 H 22.2285 -3.8219 10.2820 H 38 H 13.4918 -0.6624 9.4722 H 39 H 17.3072 -3.2509 11.0497 H 40 H 15.0975 -3.8486 11.7676 H 41 H 15.4795 0.7358 8.1981 H 42 H 24.5335 -4.3596 9.8156 H 43 H 25.2680 -3.5764 8.4388 H 44 H 27.2233 0.2965 11.0796 H 45 H 26.6169 -0.8844 12.2458 H 46 H 27.8617 -3.2941 12.3216 H 47 H 29.1377 -3.5592 11.1296 H 48 H 27.5586 -3.4794 9.2826 H 49 H 26.9479 -4.6116 10.4945 H 50 H 25.1106 -0.7906 10.3330 H 51 H 26.4215 -1.0851 9.1882 H 52 H 25.4835 -2.9269 11.3025 H 53 H 28.9049 -1.2959 10.2481 H 54 H 29.0493 -1.1834 12.0053 H 55 H 12.3037 -2.0732 14.2712 H 56 H 12.8737 -3.7516 14.2290 H 57 H 14.2982 -1.6638 14.4267 H 58 H 11.7590 -2.4152 9.5190 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 2 7 4 6 1 8 5 8 1 9 6 7 2 10 7 18 1 11 8 18 2 12 9 10 1 13 9 16 2 14 10 12 1 15 10 13 2 16 11 12 2 17 11 15 1 18 12 17 1 19 13 14 1 20 14 15 2 21 15 26 1 22 16 17 1 23 18 19 1 24 19 24 1 25 20 23 1 26 20 25 1 27 21 22 1 28 21 25 1 29 22 24 1 30 23 24 1 31 26 27 2 32 26 30 1 33 27 28 1 34 27 32 1 35 28 29 1 36 30 31 1 37 31 32 2 38 1 33 1 39 3 34 1 40 6 35 1 41 7 36 1 42 8 37 1 43 11 38 1 44 13 39 1 45 14 40 1 46 17 41 1 47 19 42 1 48 19 43 1 49 20 44 1 50 20 45 1 51 21 46 1 52 21 47 1 53 22 48 1 54 22 49 1 55 23 50 1 56 23 51 1 57 24 52 1 58 25 53 1 59 25 54 1 60 28 55 1 61 28 56 1 62 29 57 1 63 30 58 1 @PROPERTY_DATA Total_Score | 6.6136 Crash | -1.1112 Polar | 3.1782 FragIndex | 1 FragRMSD | 0.416 @MOLECULE BindingDB_12134 63 68 0 0 0 SMALL NO_CHARGES @ATOM 1 C 20.1010 -1.9794 9.9209 C 2 C 19.3948 -1.1127 9.0713 C 3 N 20.2889 -0.7067 8.1192 N 4 C 21.4404 -1.3751 8.2266 C 5 C 21.4417 -2.0996 9.3607 C 6 C 22.6650 -1.3390 7.3671 C 7 C 23.8637 -1.8036 7.9413 C 8 C 22.5376 -2.9347 9.7142 C 9 C 18.0582 -0.7190 9.1481 C 10 C 17.0443 -1.1236 9.9737 C 11 C 14.6287 -0.6291 9.9713 C 12 C 15.9379 -0.4771 9.4434 C 13 C 16.8673 -2.0049 11.0505 C 14 C 15.5600 -2.1858 11.5845 C 15 C 14.4414 -1.4752 11.0691 C 16 N 17.5894 0.0085 8.2175 N 17 N 16.3425 0.1805 8.3922 N 18 C 23.8225 -2.8004 8.8682 C 19 C 25.0461 -2.9724 9.7279 C 20 C 26.3044 0.2762 9.7147 C 21 C 28.0458 -1.8660 9.6947 C 22 C 27.2501 -2.4640 10.9022 C 23 C 25.8579 -0.4720 11.0765 C 24 N 25.8081 -2.0443 10.8204 N 25 C 27.8481 -0.2827 9.5750 C 26 C 13.1169 -1.7077 11.5730 C 27 C 12.3215 -0.7907 12.3137 C 28 C 12.5376 -2.9331 11.2321 C 29 C 11.3267 -3.3333 11.7716 C 30 C 10.6273 -2.5316 12.6932 C 31 C 11.0379 -1.1577 12.8472 C 32 O 10.2998 -0.2413 13.6207 O 33 C 9.1938 0.6436 13.1445 C 34 O 9.6998 -3.3481 13.3403 O 35 H 19.8501 -2.4057 10.7971 H 36 H 20.0388 -0.0517 7.3988 H 37 H 22.6841 -0.6832 6.6572 H 38 H 23.9309 -1.0189 8.5692 H 39 H 22.5060 -3.4000 10.6769 H 40 H 13.8431 -0.1866 9.4952 H 41 H 17.6509 -2.5064 11.4576 H 42 H 15.4565 -2.8144 12.3835 H 43 H 15.7314 0.6246 7.7900 H 44 H 25.0965 -3.9135 10.2671 H 45 H 25.7455 -3.2125 8.9119 H 46 H 25.4721 -0.2532 9.3713 H 47 H 26.3430 1.4725 10.0525 H 48 H 29.1145 -2.1388 9.8103 H 49 H 27.7079 -2.3511 8.7742 H 50 H 27.3527 -3.5700 10.9351 H 51 H 27.7349 -2.1179 11.8501 H 52 H 26.3351 -0.2228 12.1360 H 53 H 24.8589 -0.1029 11.3712 H 54 H 25.4462 -2.4106 11.7208 H 55 H 28.2009 0.0089 8.5606 H 56 H 28.6245 0.1586 10.3442 H 57 H 12.7334 0.1125 12.5500 H 58 H 12.9793 -3.5548 10.5599 H 59 H 10.9776 -4.2587 11.5312 H 60 H 9.4339 1.0505 12.1599 H 61 H 9.1048 1.4483 13.8969 H 62 H 8.1327 0.3411 13.0099 H 63 H 8.7839 -3.0062 13.3673 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 2 7 4 6 1 8 5 8 1 9 6 7 2 10 7 18 1 11 8 18 2 12 9 10 1 13 9 16 2 14 10 12 1 15 10 13 2 16 11 12 2 17 11 15 1 18 12 17 1 19 13 14 1 20 14 15 2 21 15 26 1 22 16 17 1 23 18 19 1 24 19 24 1 25 20 23 1 26 20 25 1 27 21 22 1 28 21 25 1 29 22 24 1 30 23 24 1 31 26 27 1 32 26 28 2 33 27 31 2 34 28 29 1 35 29 30 2 36 30 31 1 37 30 34 1 38 31 32 1 39 32 33 1 40 1 35 1 41 3 36 1 42 6 37 1 43 7 38 1 44 8 39 1 45 11 40 1 46 13 41 1 47 14 42 1 48 17 43 1 49 19 44 1 50 19 45 1 51 20 46 1 52 20 47 1 53 21 48 1 54 21 49 1 55 22 50 1 56 22 51 1 57 23 52 1 58 23 53 1 59 24 54 1 60 25 55 1 61 25 56 1 62 27 57 1 63 28 58 1 64 29 59 1 65 33 60 1 66 33 61 1 67 33 62 1 68 34 63 1 @PROPERTY_DATA Total_Score | 6.5077 Crash | -3.3002 Polar | 4.5529 FragIndex | 1 FragRMSD | 0.750 @MOLECULE BindingDB_50195215 55 59 0 0 0 SMALL NO_CHARGES @ATOM 1 C 13.5300 -2.3909 10.4867 C 2 C 13.6864 -1.0735 9.9963 C 3 C 15.9311 -2.8017 10.1744 C 4 C 14.6542 -3.2490 10.5747 C 5 C 12.3509 -2.8194 10.8468 C 6 N 11.3163 -3.2015 11.1684 N 7 N 15.3684 0.5140 9.1002 N 8 N 16.6473 0.4826 8.8811 N 9 C 17.1585 -0.7176 9.2443 C 10 C 16.0851 -1.4810 9.7096 C 11 C 14.9695 -0.6520 9.6127 C 12 C 18.5301 -1.0313 9.1017 C 13 N 19.3898 -0.2402 8.4298 N 14 C 19.2610 -2.1361 9.5600 C 15 C 20.5662 -1.9990 9.1025 C 16 C 20.6094 -0.7969 8.4021 C 17 C 21.7969 -0.3474 7.8111 C 18 C 22.9274 -1.1893 7.8516 C 19 C 22.8795 -2.4628 8.4887 C 20 C 21.6951 -2.8371 9.1740 C 21 C 24.0364 -3.4058 8.3868 C 22 N 23.7550 -4.7056 7.6804 N 23 C 22.8408 -4.6110 6.4965 C 24 C 22.5024 -6.0192 5.9350 C 25 C 23.8020 -6.7492 5.4815 C 26 C 24.8050 -6.8103 6.6727 C 27 C 25.0293 -5.4233 7.3268 C 28 C 23.5539 -8.1714 4.9028 C 29 N 22.5398 -8.2026 3.8374 N 30 H 12.8928 -0.4270 9.9116 H 31 H 16.7200 -3.4455 10.2200 H 32 H 14.5577 -4.2020 10.9284 H 33 H 14.7818 1.2675 8.9149 H 34 H 19.1495 0.5956 7.9992 H 35 H 18.9231 -2.9113 10.1296 H 36 H 21.8233 0.5482 7.3204 H 37 H 23.7714 -0.8935 7.3518 H 38 H 21.6290 -3.7389 9.6449 H 39 H 24.8750 -2.9020 7.8912 H 40 H 24.3711 -3.6383 9.4063 H 41 H 23.2726 -5.2983 8.3590 H 42 H 21.8986 -4.1415 6.7783 H 43 H 23.3006 -4.0021 5.7127 H 44 H 21.9941 -6.6053 6.7093 H 45 H 21.8124 -5.9086 5.0961 H 46 H 24.2505 -6.1533 4.6808 H 47 H 24.4265 -7.4985 7.4317 H 48 H 25.7629 -7.1952 6.3148 H 49 H 25.6271 -4.8156 6.6415 H 50 H 25.6245 -5.5833 8.2329 H 51 H 24.4893 -8.5626 4.4934 H 52 H 23.2184 -8.8525 5.6928 H 53 H 21.6114 -8.1758 4.2671 H 54 H 22.6384 -9.0668 3.2945 H 55 H 22.6540 -7.3973 3.2135 H @BOND 1 1 2 2 2 1 4 1 3 1 5 1 4 2 11 1 5 3 4 2 6 3 10 1 7 5 6 3 8 7 8 1 9 7 11 1 10 8 9 2 11 9 10 1 12 9 12 1 13 10 11 2 14 12 13 1 15 12 14 2 16 13 16 1 17 14 15 1 18 15 16 2 19 15 20 1 20 16 17 1 21 17 18 2 22 18 19 1 23 19 20 2 24 19 21 1 25 21 22 1 26 22 23 1 27 22 27 1 28 23 24 1 29 24 25 1 30 25 26 1 31 25 28 1 32 26 27 1 33 28 29 1 34 2 30 1 35 3 31 1 36 4 32 1 37 7 33 1 38 13 34 1 39 14 35 1 40 17 36 1 41 18 37 1 42 20 38 1 43 21 39 1 44 21 40 1 45 22 41 1 46 23 42 1 47 23 43 1 48 24 44 1 49 24 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 28 52 1 57 29 53 1 58 29 54 1 59 29 55 1 @PROPERTY_DATA Total_Score | 8.6022 Crash | -0.6503 Polar | 4.4755 FragIndex | 1 FragRMSD | 0.628