@MOLECULE BindingDB_91880 60 64 0 0 0 SMALL NO_CHARGES @ATOM 1 C 2.3666 3.2855 -24.2347 C 2 C 3.3113 3.2868 -22.9935 C 3 C 4.0378 4.6525 -22.7851 C 4 C 3.1055 5.7652 -22.2391 C 5 C 2.3507 5.3319 -20.9472 C 6 N 1.3096 6.3373 -20.5848 N 7 C 1.7513 7.5829 -19.9230 C 8 C 0.5601 8.4478 -19.7630 C 9 C -0.4929 8.0550 -18.8926 C 10 C -1.6832 8.7966 -18.8462 C 11 C -2.9057 8.5052 -18.0758 C 12 C -3.7655 9.6088 -18.5449 C 13 C -3.0963 10.4304 -19.4213 C 14 N -3.9202 11.4270 -19.8027 N 15 N -5.0464 11.2497 -19.1884 N 16 C -5.0375 10.1438 -18.3910 C 17 C -6.1344 9.6895 -17.6154 C 18 C -6.1896 8.3685 -17.1027 C 19 C -7.2761 7.9255 -16.3173 C 20 C -7.3290 6.5489 -15.7701 C 21 C -8.3293 8.8229 -16.0376 C 22 C -8.3126 10.1343 -16.5540 C 23 C -9.4248 11.0751 -16.2898 C 24 C -7.2159 10.5540 -17.3392 C 25 C -1.8317 9.9449 -19.6444 C 26 C -0.7993 10.3750 -20.4999 C 27 C 0.3835 9.6225 -20.5656 C 28 C 1.6342 3.9644 -21.1288 C 29 C 2.5851 2.8648 -21.6781 C 30 H 2.9306 3.5153 -25.1460 H 31 H 1.9160 2.2955 -24.3560 H 32 H 1.5690 4.0228 -24.1230 H 33 H 4.0814 2.5332 -23.1922 H 34 H 4.4909 4.9844 -23.7308 H 35 H 4.8511 4.5040 -22.0587 H 36 H 3.7074 6.6530 -22.0411 H 37 H 2.3848 6.0291 -23.0105 H 38 H 3.0740 5.2371 -20.1305 H 39 H 0.8190 6.5938 -21.4469 H 40 H 0.6293 5.8740 -19.9697 H 41 H 2.1678 7.3445 -18.9299 H 42 H 2.5237 8.0874 -20.5195 H 43 H -0.4061 7.2084 -18.3228 H 44 H -3.3152 7.5315 -18.3544 H 45 H -2.7340 8.5731 -16.9974 H 46 H -5.4552 7.6993 -17.3342 H 47 H -8.2301 6.0415 -16.1209 H 48 H -6.4677 5.9513 -16.0763 H 49 H -7.3481 6.5895 -14.6792 H 50 H -9.1043 8.5161 -15.4425 H 51 H -9.0560 11.9348 -15.7298 H 52 H -9.8365 11.4198 -17.2395 H 53 H -10.2318 10.6209 -15.7138 H 54 H -7.1959 11.5204 -17.6846 H 55 H -0.9330 11.2037 -21.0897 H 56 H 1.1224 9.9172 -21.2099 H 57 H 1.2488 3.6318 -20.1541 H 58 H 0.7772 4.0869 -21.8099 H 59 H 2.0160 1.9479 -21.8445 H 60 H 3.3393 2.6451 -20.9139 H @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 ar 9 9 10 ar 10 10 11 1 11 11 12 1 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 15 16 ar 16 12 16 ar 17 16 17 1 18 17 18 ar 19 18 19 ar 20 19 20 1 21 19 21 ar 22 21 22 ar 23 22 23 1 24 22 24 ar 25 17 24 ar 26 10 25 ar 27 13 25 1 28 25 26 ar 29 26 27 ar 30 8 27 ar 31 5 28 1 32 28 29 1 33 2 29 1 34 1 30 1 35 1 31 1 36 1 32 1 37 2 33 1 38 3 34 1 39 3 35 1 40 4 36 1 41 4 37 1 42 5 38 1 43 6 39 1 44 6 40 1 45 7 41 1 46 7 42 1 47 9 43 1 48 11 44 1 49 11 45 1 50 18 46 1 51 20 47 1 52 20 48 1 53 20 49 1 54 21 50 1 55 23 51 1 56 23 52 1 57 23 53 1 58 24 54 1 59 26 55 1 60 27 56 1 61 28 57 1 62 28 58 1 63 29 59 1 64 29 60 1 @PROPERTY_DATA Total_Score | 6.0944 Crash | -1.3782 Polar | 2.0989 FragIndex | 1 FragRMSD | 0.360 @MOLECULE BindingDB_91885 56 60 0 0 0 SMALL NO_CHARGES @ATOM 1 C 2.9131 3.1168 -24.4912 C 2 C 2.5155 3.8487 -23.1828 C 3 C 2.2996 2.8371 -22.0279 C 4 C 1.7842 3.5202 -20.7359 C 5 C 2.4090 4.9224 -20.4315 C 6 N 1.4062 6.0048 -20.6361 N 7 C 1.7436 7.3424 -20.0710 C 8 C 0.5593 8.2284 -20.0297 C 9 C -0.5542 7.8917 -19.2240 C 10 C -1.6448 8.7679 -19.1466 C 11 C -2.8901 8.5815 -18.3761 C 12 C -3.5869 9.8098 -18.7851 C 13 C -2.8548 10.5989 -19.6325 C 14 N -3.5841 11.6699 -19.9895 N 15 N -4.7452 11.5620 -19.4024 N 16 C -4.8245 10.4313 -18.6552 C 17 C -5.9485 9.9752 -17.9420 C 18 C -5.9931 8.6839 -17.3537 C 19 C -7.1313 8.2479 -16.6694 C 20 C -8.2662 9.0903 -16.5188 C 21 C -9.4150 8.6698 -15.8057 C 22 O -10.4443 9.5099 -15.5449 O 23 O -9.5199 7.4251 -15.2795 O 24 C -8.2158 10.3711 -17.1316 C 25 C -7.0818 10.8105 -17.8141 C 26 C -1.6397 9.9782 -19.8582 C 27 C -0.5555 10.3407 -20.6687 C 28 C 0.5503 9.4716 -20.7332 C 29 C 3.7264 5.1495 -21.2401 C 30 C 3.5351 4.9648 -22.7746 C 31 H 2.0982 2.4575 -24.8079 H 32 H 3.8101 2.5154 -24.3304 H 33 H 3.1152 3.8294 -25.2978 H 34 H 1.5595 4.3379 -23.3665 H 35 H 3.2508 2.3318 -21.8288 H 36 H 1.5784 2.0793 -22.3364 H 37 H 0.7010 3.6264 -20.8073 H 38 H 2.0155 2.8552 -19.9006 H 39 H 2.6766 4.9415 -19.3696 H 40 H 0.5326 5.6903 -20.1969 H 41 H 1.2323 6.1189 -21.6378 H 42 H 2.5592 7.7913 -20.6508 H 43 H 2.0952 7.2258 -19.0463 H 44 H -0.5665 7.0146 -18.6898 H 45 H -3.4357 7.6948 -18.7138 H 46 H -2.7030 8.5630 -17.2954 H 47 H -5.1939 8.0517 -17.4391 H 48 H -7.1238 7.3122 -16.2560 H 49 H -9.0266 10.9945 -17.0953 H 50 H -7.0835 11.7484 -18.2377 H 51 H -0.5539 11.2416 -21.1679 H 52 H 1.3445 9.7341 -21.3231 H 53 H 4.4658 4.4178 -20.8998 H 54 H 4.1710 6.1300 -21.0237 H 55 H 3.2112 5.9265 -23.1897 H 56 H 4.5209 4.7611 -23.2068 H @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 ar 9 9 10 ar 10 10 11 1 11 11 12 1 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 15 16 ar 16 12 16 ar 17 16 17 1 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 20 21 1 22 21 22 1 23 21 23 2 24 20 24 ar 25 24 25 ar 26 17 25 ar 27 10 26 ar 28 13 26 1 29 26 27 ar 30 27 28 ar 31 8 28 ar 32 5 29 1 33 29 30 1 34 2 30 1 35 1 31 1 36 1 32 1 37 1 33 1 38 2 34 1 39 3 35 1 40 3 36 1 41 4 37 1 42 4 38 1 43 5 39 1 44 6 40 1 45 6 41 1 46 7 42 1 47 7 43 1 48 9 44 1 49 11 45 1 50 11 46 1 51 18 47 1 52 19 48 1 53 24 49 1 54 25 50 1 55 27 51 1 56 28 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 @PROPERTY_DATA Total_Score | 7.3073 Crash | -0.5381 Polar | 4.1501 FragIndex | 1 FragRMSD | 0.772 @MOLECULE BindingDB_91888 62 67 0 0 0 SMALL NO_CHARGES @ATOM 1 C 2.2338 2.9058 -24.1821 C 2 C 2.3385 3.6615 -22.8212 C 3 C 3.7437 3.4779 -22.1686 C 4 C 3.9307 4.3515 -20.8906 C 5 C 3.6210 5.8620 -21.1567 C 6 N 3.8633 6.6220 -19.8956 N 7 C 4.0024 8.1065 -19.9315 C 8 C 2.7301 8.8622 -20.0961 C 9 C 1.5845 8.4966 -19.3470 C 10 C 0.3697 9.1614 -19.5624 C 11 C -0.9340 8.8357 -18.9650 C 12 C -1.7504 9.8760 -19.6095 C 13 C -1.0145 10.6884 -20.4317 C 14 N -1.8186 11.6372 -20.9305 N 15 N -3.0151 11.4500 -20.4491 N 16 C -3.0529 10.3637 -19.6390 C 17 C -4.1914 9.8656 -18.9515 C 18 C -4.2485 8.5278 -18.4949 C 19 C -5.3484 8.0553 -17.7659 C 20 C -5.3077 10.7031 -18.7178 C 21 C -6.4246 10.2393 -17.9886 C 22 C -6.4418 8.9024 -17.5051 C 23 C -7.5480 8.4392 -16.7622 C 24 C -8.6469 9.2847 -16.4823 C 25 C -9.7545 8.8036 -15.7365 C 26 O -9.7435 7.5776 -15.1653 O 27 O -10.8563 9.5606 -15.5229 O 28 C -8.6335 10.5990 -17.0061 C 29 C -7.5324 11.0761 -17.7389 C 30 C 0.2949 10.2424 -20.4460 C 31 C 1.4255 10.6716 -21.1597 C 32 C 2.6358 9.9621 -20.9919 C 33 C 2.1649 5.9905 -21.6980 C 34 C 2.0011 5.1762 -23.0047 C 35 H 2.9374 3.3173 -24.9150 H 36 H 1.2210 2.9951 -24.5847 H 37 H 2.4497 1.8423 -24.0365 H 38 H 1.5843 3.2286 -22.1471 H 39 H 4.5245 3.7406 -22.8861 H 40 H 3.8759 2.4259 -21.8968 H 41 H 3.2610 3.9700 -20.1090 H 42 H 4.9619 4.2299 -20.5181 H 43 H 4.3388 6.2150 -21.9149 H 44 H 3.1313 6.3822 -19.2221 H 45 H 4.7411 6.2784 -19.5011 H 46 H 4.7393 8.3929 -20.6956 H 47 H 4.4190 8.4148 -18.9665 H 48 H 1.6078 7.7238 -18.6789 H 49 H -0.9207 8.9459 -17.8775 H 50 H -1.2368 7.8315 -19.2633 H 51 H -3.4968 7.8722 -18.6944 H 52 H -5.3481 7.0858 -17.4446 H 53 H -5.2980 11.6711 -19.0572 H 54 H -7.5413 7.4783 -16.4065 H 55 H -9.4196 11.2328 -16.8362 H 56 H -7.5454 12.0390 -18.0856 H 57 H 1.3630 11.4566 -21.8123 H 58 H 3.4517 10.2593 -21.5281 H 59 H 1.4507 5.6345 -20.9482 H 60 H 1.9432 7.0291 -21.9306 H 61 H 0.9713 5.2787 -23.3607 H 62 H 2.6598 5.6061 -23.7683 H @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 ar 9 9 10 ar 10 10 11 1 11 11 12 1 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 15 16 ar 16 12 16 ar 17 16 17 1 18 17 18 ar 19 18 19 ar 20 17 20 ar 21 20 21 ar 22 21 22 ar 23 19 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 1 27 25 26 1 28 25 27 2 29 24 28 ar 30 28 29 ar 31 21 29 ar 32 10 30 ar 33 13 30 1 34 30 31 ar 35 31 32 ar 36 8 32 ar 37 5 33 1 38 33 34 1 39 2 34 1 40 1 35 1 41 1 36 1 42 1 37 1 43 2 38 1 44 3 39 1 45 3 40 1 46 4 41 1 47 4 42 1 48 5 43 1 49 6 44 1 50 6 45 1 51 7 46 1 52 7 47 1 53 9 48 1 54 11 49 1 55 11 50 1 56 18 51 1 57 19 52 1 58 20 53 1 59 23 54 1 60 28 55 1 61 29 56 1 62 31 57 1 63 32 58 1 64 33 59 1 65 33 60 1 66 34 61 1 67 34 62 1 @PROPERTY_DATA Total_Score | 7.7482 Crash | -1.0085 Polar | 2.4047 FragIndex | 1 FragRMSD | 0.764 @MOLECULE BindingDB_50204706 57 61 0 0 0 SMALL NO_CHARGES @ATOM 1 C 0.7678 9.1730 -20.2472 C 2 C 0.7383 8.0003 -19.4448 C 3 C -0.4582 7.6799 -18.7529 C 4 C -0.3855 9.9680 -20.4234 C 5 C -1.5605 9.5943 -19.7547 C 6 C -1.5992 8.4867 -18.9050 C 7 C -2.9236 8.3224 -18.2700 C 8 C -2.8156 10.1596 -19.7302 C 9 C -3.6315 9.4610 -18.8765 C 10 C -4.8671 10.1112 -18.8956 C 11 N -4.7245 11.1304 -19.7805 N 12 N -3.5202 11.1509 -20.2734 N 13 C -6.0555 9.8207 -18.1595 C 14 C -6.2263 8.6074 -17.4481 C 15 C -7.3970 8.3521 -16.7087 C 16 C -8.4433 9.3012 -16.6487 C 17 C -8.2838 10.5055 -17.3741 C 18 C -7.1152 10.7599 -18.1168 C 19 C 1.9302 7.1188 -19.2807 C 20 N 1.6374 5.7128 -19.6642 N 21 C 1.9286 5.1651 -21.0237 C 22 C 3.3273 4.4706 -21.1193 C 23 C 4.4817 5.4253 -21.5157 C 24 C 4.1712 6.1650 -22.8470 C 25 C 2.8508 6.9745 -22.6918 C 26 C 1.6485 6.1025 -22.2354 C 27 C 5.3479 7.0849 -23.2748 C 28 C -9.6150 9.0565 -15.8830 C 29 O -10.5928 9.9836 -15.7756 O 30 O -9.8056 7.9036 -15.1983 O 31 H 1.6294 9.4651 -20.7114 H 32 H -0.5018 6.8711 -18.1299 H 33 H -0.3640 10.8018 -21.0135 H 34 H -3.3812 7.3750 -18.5551 H 35 H -2.8652 8.4243 -17.1864 H 36 H -3.1706 11.7458 -20.9586 H 37 H -5.5075 7.8843 -17.4626 H 38 H -7.4718 7.4627 -16.2089 H 39 H -9.0178 11.2174 -17.3663 H 40 H -7.0381 11.6535 -18.6123 H 41 H 2.8105 7.4962 -19.7975 H 42 H 2.1847 7.1137 -18.2211 H 43 H 2.1400 5.1210 -19.0012 H 44 H 0.6389 5.5464 -19.4911 H 45 H 1.1962 4.3536 -21.1062 H 46 H 3.5707 3.9908 -20.1704 H 47 H 3.2771 3.6754 -21.8737 H 48 H 4.6388 6.1547 -20.7205 H 49 H 5.4078 4.8382 -21.6233 H 50 H 4.0375 5.4219 -23.6385 H 51 H 3.0212 7.7671 -21.9664 H 52 H 2.5978 7.4472 -23.6430 H 53 H 1.3481 5.4872 -23.0853 H 54 H 0.8032 6.7503 -21.9985 H 55 H 5.5273 7.8606 -22.5306 H 56 H 5.1241 7.5612 -24.2298 H 57 H 6.2659 6.5036 -23.3892 H @BOND 1 1 2 2 2 1 4 1 3 2 3 1 4 2 19 1 5 3 6 2 6 4 5 2 7 5 6 1 8 5 8 1 9 6 7 1 10 7 9 1 11 8 9 2 12 8 12 1 13 9 10 1 14 10 11 2 15 10 13 1 16 11 12 1 17 13 14 2 18 13 18 1 19 14 15 1 20 15 16 2 21 16 17 1 22 16 28 1 23 17 18 2 24 19 20 1 25 21 20 1 26 21 22 1 27 21 26 1 28 22 23 1 29 23 24 1 30 24 25 1 31 24 27 1 32 25 26 1 33 28 29 2 34 28 30 1 35 1 31 1 36 3 32 1 37 4 33 1 38 7 34 1 39 7 35 1 40 12 36 1 41 14 37 1 42 15 38 1 43 17 39 1 44 18 40 1 45 19 41 1 46 19 42 1 47 20 43 1 48 20 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 25 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 27 55 1 60 27 56 1 61 27 57 1 @PROPERTY_DATA Total_Score | 5.1515 Crash | -1.0527 Polar | 3.0377 FragIndex | 1 FragRMSD | 0.488 @MOLECULE BindingDB_50204709 57 61 0 0 0 SMALL NO_CHARGES @ATOM 1 C 0.8628 9.1066 -20.1848 C 2 C 0.8593 8.0938 -19.1910 C 3 C -0.2990 7.9026 -18.3962 C 4 C -0.2830 9.8934 -20.4148 C 5 C -1.4297 9.6594 -19.6352 C 6 C -1.4377 8.6950 -18.6197 C 7 C -2.7421 8.6295 -17.9325 C 8 C -2.6941 10.2026 -19.6789 C 9 C -3.4794 9.6330 -18.7096 C 10 C -4.7454 10.2043 -18.8300 C 11 N -4.6473 11.0576 -19.8771 N 12 N -3.4463 11.0612 -20.3652 N 13 C -5.9313 9.9931 -18.0706 C 14 C -7.1410 10.6107 -18.4676 C 15 C -8.3166 10.4885 -17.7024 C 16 C -8.3112 9.7383 -16.5157 C 17 C -7.1264 9.0990 -16.1079 C 18 C -5.9558 9.2224 -16.8821 C 19 C 2.0268 7.1877 -19.0128 C 20 N 1.6375 5.7977 -19.3851 N 21 C 2.4225 5.0531 -20.4052 C 22 C 2.7773 5.8878 -21.6789 C 23 C 3.4770 5.0281 -22.7572 C 24 C 2.5907 3.8147 -23.1720 C 25 C 2.2573 2.9522 -21.9170 C 26 C 1.5955 3.7917 -20.7947 C 27 C 3.2577 2.9700 -24.2882 C 28 N -9.4304 9.6427 -15.7735 N 29 H 1.6930 9.2615 -20.7692 H 30 H -0.3130 7.1807 -17.6682 H 31 H -0.2910 10.6067 -21.1460 H 32 H -3.1953 7.6405 -18.0296 H 33 H -2.6502 8.9170 -16.8829 H 34 H -3.1434 11.5631 -21.1348 H 35 H -7.1878 11.1756 -19.3183 H 36 H -9.1680 10.9632 -18.0070 H 37 H -7.1069 8.5492 -15.2419 H 38 H -5.1126 8.7560 -16.5420 H 39 H 2.8990 7.5414 -19.5646 H 40 H 2.3210 7.1916 -17.9599 H 41 H 1.6842 5.2414 -18.5270 H 42 H 0.6546 5.7843 -19.6768 H 43 H 3.3566 4.7185 -19.9397 H 44 H 1.8625 6.3270 -22.0908 H 45 H 3.4575 6.7012 -21.4202 H 46 H 3.6764 5.6589 -23.6291 H 47 H 4.4420 4.6762 -22.3766 H 48 H 1.6554 4.2101 -23.5845 H 49 H 1.5767 2.1432 -22.2053 H 50 H 3.1741 2.4986 -21.5263 H 51 H 1.4694 3.1508 -19.9143 H 52 H 0.5955 4.0969 -21.1262 H 53 H 3.4629 3.5945 -25.1631 H 54 H 2.5846 2.1614 -24.5916 H 55 H 4.1970 2.5335 -23.9373 H 56 H -9.4238 9.1353 -14.9457 H 57 H -10.2386 10.1008 -16.0548 H @BOND 1 1 2 2 2 1 4 1 3 2 3 1 4 2 19 1 5 3 6 2 6 4 5 2 7 5 6 1 8 5 8 1 9 6 7 1 10 7 9 1 11 8 9 2 12 8 12 1 13 9 10 1 14 10 11 2 15 10 13 1 16 11 12 1 17 13 14 2 18 13 18 1 19 14 15 1 20 15 16 2 21 16 17 1 22 16 28 1 23 17 18 2 24 19 20 1 25 21 20 1 26 21 22 1 27 21 26 1 28 22 23 1 29 23 24 1 30 24 25 1 31 24 27 1 32 25 26 1 33 1 29 1 34 3 30 1 35 4 31 1 36 7 32 1 37 7 33 1 38 12 34 1 39 14 35 1 40 15 36 1 41 17 37 1 42 18 38 1 43 19 39 1 44 19 40 1 45 20 41 1 46 20 42 1 47 21 43 1 48 22 44 1 49 22 45 1 50 23 46 1 51 23 47 1 52 24 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 27 55 1 60 28 56 1 61 28 57 1 @PROPERTY_DATA Total_Score | 3.1758 Crash | -1.3008 Polar | 1.1490 FragIndex | 1 FragRMSD | 0.795 @MOLECULE BindingDB_50204710 61 65 0 0 0 SMALL NO_CHARGES @ATOM 1 C 1.1123 9.0839 -20.2252 C 2 C 1.0571 8.0263 -19.2800 C 3 C -0.1224 7.8233 -18.5239 C 4 C -0.0121 9.9032 -20.4514 C 5 C -1.1880 9.6441 -19.7265 C 6 C -1.2408 8.6322 -18.7617 C 7 C -2.5680 8.5167 -18.1365 C 8 C -2.4466 10.2121 -19.7699 C 9 C -3.2665 9.5775 -18.8748 C 10 C -4.5134 10.1935 -18.9712 C 11 N -4.3720 11.1503 -19.9209 N 12 N -3.1593 11.1546 -20.3921 N 13 C -5.6958 9.9444 -18.2231 C 14 C -5.8530 8.7828 -17.4304 C 15 C -6.9875 8.5957 -16.6245 C 16 C -8.0091 9.5669 -16.5913 C 17 C -7.8927 10.7012 -17.4242 C 18 C -6.7526 10.8879 -18.2267 C 19 C 2.2029 7.0873 -19.1024 C 20 N 1.7622 5.7075 -19.4598 N 21 C 2.5045 4.9939 -20.5340 C 22 C 2.7763 5.8541 -21.8081 C 23 C 3.4915 5.0099 -22.9036 C 24 C 2.6306 3.7731 -23.3079 C 25 C 2.3382 2.8957 -22.0548 C 26 C 1.6927 3.7154 -20.9053 C 27 C 3.2940 2.9552 -24.4447 C 28 C -9.1693 9.3927 -15.6873 C 29 N -9.9913 8.2530 -16.0995 N 30 H 1.9655 9.2517 -20.7691 H 31 H -0.1731 7.0684 -17.8341 H 32 H 0.0186 10.6474 -21.1499 H 33 H -2.9995 7.5358 -18.3365 H 34 H -2.5317 8.7265 -17.0663 H 35 H -2.8226 11.7316 -21.0928 H 36 H -5.1401 8.0546 -17.4169 H 37 H -7.0544 7.7517 -16.0495 H 38 H -8.6344 11.4005 -17.4505 H 39 H -6.6939 11.7385 -18.7929 H 40 H 3.0829 7.3847 -19.6978 H 41 H 2.5037 7.0922 -18.0451 H 42 H 1.8514 5.1378 -18.6114 H 43 H 0.7682 5.7077 -19.7065 H 44 H 3.4656 4.6709 -20.1200 H 45 H 1.8297 6.2410 -22.2021 H 46 H 3.3976 6.7196 -21.5513 H 47 H 3.6739 5.6481 -23.7700 H 48 H 4.4649 4.6811 -22.5242 H 49 H 1.6784 4.1461 -23.6961 H 50 H 1.6576 2.0860 -22.3306 H 51 H 3.2664 2.4461 -21.6933 H 52 H 1.6101 3.0761 -20.0217 H 53 H 0.6812 4.0079 -21.2010 H 54 H 3.4971 3.5969 -25.3049 H 55 H 2.6249 2.1526 -24.7663 H 56 H 4.2359 2.5121 -24.1056 H 57 H -8.8122 9.2137 -14.6708 H 58 H -9.8031 10.2827 -15.6680 H 59 H -9.5194 7.3825 -15.8411 H 60 H -10.1256 8.2744 -17.1125 H 61 H -10.9029 8.3025 -15.6354 H @BOND 1 1 2 2 2 1 4 1 3 2 3 1 4 2 19 1 5 3 6 2 6 4 5 2 7 5 6 1 8 5 8 1 9 6 7 1 10 7 9 1 11 8 9 2 12 8 12 1 13 9 10 1 14 10 11 2 15 10 13 1 16 11 12 1 17 13 14 2 18 13 18 1 19 14 15 1 20 15 16 2 21 16 17 1 22 16 28 1 23 17 18 2 24 19 20 1 25 21 20 1 26 21 22 1 27 21 26 1 28 22 23 1 29 23 24 1 30 24 25 1 31 24 27 1 32 25 26 1 33 28 29 1 34 1 30 1 35 3 31 1 36 4 32 1 37 7 33 1 38 7 34 1 39 12 35 1 40 14 36 1 41 15 37 1 42 17 38 1 43 18 39 1 44 19 40 1 45 19 41 1 46 20 42 1 47 20 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 25 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 27 54 1 59 27 55 1 60 27 56 1 61 28 57 1 62 28 58 1 63 29 59 1 64 29 60 1 65 29 61 1 @PROPERTY_DATA Total_Score | 3.2096 Crash | -2.1650 Polar | 1.1098 FragIndex | 1 FragRMSD | 0.758 @MOLECULE BindingDB_50204712 61 65 0 0 0 SMALL NO_CHARGES @ATOM 1 C 0.7154 9.0240 -19.9948 C 2 C 0.7040 8.0576 -18.9582 C 3 C -0.4689 7.8808 -18.1826 C 4 C -0.4429 9.7740 -20.2830 C 5 C -1.6074 9.5478 -19.5283 C 6 C -1.6195 8.6276 -18.4757 C 7 C -2.9414 8.5341 -17.8316 C 8 C -2.8843 10.0712 -19.6123 C 9 C -3.6770 9.5061 -18.6487 C 10 C -4.9435 10.0692 -18.7894 C 11 N -4.8427 10.9287 -19.8312 N 12 N -3.6356 10.9253 -20.3143 N 13 C -6.1291 9.8215 -18.0419 C 14 C -6.3032 8.6451 -17.2770 C 15 C -7.4822 8.4111 -16.5481 C 16 C -8.5380 9.3499 -16.5523 C 17 C -8.3768 10.5248 -17.3236 C 18 C -7.1958 10.7552 -18.0557 C 19 C 1.8816 7.1758 -18.7141 C 20 N 1.5441 5.7842 -19.1345 N 21 C 2.3452 5.1331 -20.2040 C 22 C 2.7075 6.0482 -21.4159 C 23 C 3.4732 5.2553 -22.5103 C 24 C 2.6489 4.0314 -23.0250 C 25 C 2.2448 3.1181 -21.8289 C 26 C 1.5321 3.9028 -20.6978 C 27 C 3.4010 3.2088 -24.1055 C 28 C -9.7274 9.1162 -15.8080 C 29 O -10.6952 10.0706 -15.7411 O 30 O -9.9272 7.9435 -15.1584 O 31 C -11.9691 10.0331 -15.0865 C 32 H 1.5580 9.1748 -20.5613 H 33 H -0.4838 7.1856 -17.4301 H 34 H -0.4481 10.4535 -21.0459 H 35 H -3.3504 7.5316 -17.9430 H 36 H -2.9068 8.8362 -16.7851 H 37 H -3.3327 11.4274 -21.0871 H 38 H -5.5838 7.9243 -17.2558 H 39 H -7.5591 7.5372 -16.0147 H 40 H -9.1245 11.2186 -17.3746 H 41 H -7.1239 11.6192 -18.5968 H 42 H 2.7935 7.5300 -19.2188 H 43 H 2.0975 7.1575 -17.6384 H 44 H 1.6323 5.1906 -18.3066 H 45 H 0.5625 5.7495 -19.4188 H 46 H 3.2802 4.7692 -19.7611 H 47 H 1.7895 6.4787 -21.8353 H 48 H 3.3391 6.8783 -21.0854 H 49 H 3.6961 5.9332 -23.3418 H 50 H 4.4301 4.9075 -22.0999 H 51 H 1.7379 4.4253 -23.4897 H 52 H 1.5729 2.3302 -22.1846 H 53 H 3.1374 2.6392 -21.4133 H 54 H 1.3675 3.2229 -19.8573 H 55 H 0.5529 4.2363 -21.0596 H 56 H 3.6817 3.8471 -24.9485 H 57 H 2.7508 2.4111 -24.4827 H 58 H 4.3074 2.7514 -23.6933 H 59 H -12.7452 10.2471 -15.8233 H 60 H -11.9953 10.8014 -14.3110 H 61 H -12.1738 9.0616 -14.6320 H @BOND 1 1 2 2 2 1 4 1 3 2 3 1 4 2 19 1 5 3 6 2 6 4 5 2 7 5 6 1 8 5 8 1 9 6 7 1 10 7 9 1 11 8 9 2 12 8 12 1 13 9 10 1 14 10 11 2 15 10 13 1 16 11 12 1 17 13 14 2 18 13 18 1 19 14 15 1 20 15 16 2 21 16 17 1 22 16 28 1 23 17 18 2 24 19 20 1 25 21 20 1 26 21 22 1 27 21 26 1 28 22 23 1 29 23 24 1 30 24 25 1 31 24 27 1 32 25 26 1 33 28 29 1 34 28 30 2 35 29 31 1 36 1 32 1 37 3 33 1 38 4 34 1 39 7 35 1 40 7 36 1 41 12 37 1 42 14 38 1 43 15 39 1 44 17 40 1 45 18 41 1 46 19 42 1 47 19 43 1 48 20 44 1 49 20 45 1 50 21 46 1 51 22 47 1 52 22 48 1 53 23 49 1 54 23 50 1 55 24 51 1 56 25 52 1 57 25 53 1 58 26 54 1 59 26 55 1 60 27 56 1 61 27 57 1 62 27 58 1 63 31 59 1 64 31 60 1 65 31 61 1 @PROPERTY_DATA Total_Score | 6.7662 Crash | -1.0018 Polar | 2.6434 FragIndex | 1 FragRMSD | 1.340 @MOLECULE BindingDB_50204718 58 62 0 0 0 SMALL NO_CHARGES @ATOM 1 C -7.9629 8.9204 -16.0959 C 2 C -7.3824 7.6298 -15.9472 C 3 C -6.2732 7.2889 -16.7536 C 4 C -7.4121 9.8755 -16.9851 C 5 C -6.2505 9.5366 -17.7073 C 6 C -5.6899 8.2597 -17.5756 C 7 C -4.3899 8.1328 -18.2391 C 8 C -5.3767 10.2675 -18.5026 C 9 C -4.2736 9.4916 -18.7741 C 10 C -3.3626 10.2830 -19.4673 C 11 N -3.9886 11.4747 -19.6390 N 12 N -5.1681 11.4580 -19.0814 N 13 C -2.0290 9.9655 -19.8677 C 14 C -1.2712 10.8947 -20.6242 C 15 C 0.0689 10.6318 -20.9744 C 16 C 0.6956 9.4277 -20.5844 C 17 C -0.0517 8.4885 -19.8463 C 18 C -1.3865 8.7557 -19.4985 C 19 C -7.8230 6.6627 -14.9062 C 20 N -6.8787 6.6449 -13.7556 N 21 C -5.7007 5.7306 -13.7550 C 22 C -5.9954 4.4656 -12.8933 C 23 C -4.7484 3.5525 -12.7542 C 24 C -3.5168 4.3250 -12.1877 C 25 C -3.2148 5.5746 -13.0635 C 26 C -4.4559 6.4947 -13.2134 C 27 C -2.2708 3.4062 -12.0615 C 28 C 2.1095 9.1723 -20.9432 C 29 H -8.7665 9.1890 -15.5202 H 30 H -5.8472 6.3632 -16.7065 H 31 H -7.8096 10.8165 -17.0455 H 32 H -3.6162 7.9229 -17.4975 H 33 H -4.4018 7.3800 -19.0316 H 34 H -5.7953 12.2012 -19.0883 H 35 H -1.6836 11.7839 -20.9254 H 36 H 0.5859 11.3310 -21.5155 H 37 H 0.3733 7.6056 -19.5469 H 38 H -1.8637 8.0433 -18.9552 H 39 H -8.8007 6.9594 -14.5185 H 40 H -7.9413 5.6643 -15.3354 H 41 H -6.5358 7.5969 -13.6325 H 42 H -7.4233 6.4130 -12.9240 H 43 H -5.4589 5.3979 -14.7655 H 44 H -6.3238 4.7693 -11.8918 H 45 H -6.8109 3.8927 -13.3528 H 46 H -4.9942 2.7200 -12.0905 H 47 H -4.5004 3.1387 -13.7356 H 48 H -3.7638 4.6729 -11.1772 H 49 H -2.4085 6.1518 -12.6080 H 50 H -2.8808 5.2624 -14.0546 H 51 H -4.2109 7.3115 -13.8981 H 52 H -4.6882 6.9371 -12.2400 H 53 H -2.4865 2.5561 -11.4144 H 54 H -1.4388 3.9593 -11.6222 H 55 H -1.9628 3.0332 -13.0401 H 56 H 2.2221 9.1966 -22.0272 H 57 H 2.4611 8.2032 -20.5841 H 58 H 2.7437 9.9474 -20.5062 H @BOND 1 1 2 2 2 1 4 1 3 2 3 1 4 2 19 1 5 3 6 2 6 4 5 2 7 5 6 1 8 5 8 1 9 6 7 1 10 7 9 1 11 8 9 2 12 8 12 1 13 9 10 1 14 10 11 2 15 10 13 1 16 11 12 1 17 13 14 2 18 13 18 1 19 14 15 1 20 15 16 2 21 16 17 1 22 16 28 1 23 17 18 2 24 19 20 1 25 21 20 1 26 21 22 1 27 21 26 1 28 22 23 1 29 23 24 1 30 24 25 1 31 24 27 1 32 25 26 1 33 1 29 1 34 3 30 1 35 4 31 1 36 7 32 1 37 7 33 1 38 12 34 1 39 14 35 1 40 15 36 1 41 17 37 1 42 18 38 1 43 19 39 1 44 19 40 1 45 20 41 1 46 20 42 1 47 21 43 1 48 22 44 1 49 22 45 1 50 23 46 1 51 23 47 1 52 24 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 27 55 1 60 28 56 1 61 28 57 1 62 28 58 1 @PROPERTY_DATA Total_Score | 6.4493 Crash | -1.5436 Polar | 3.1776 FragIndex | 1 FragRMSD | 1.225 @MOLECULE BindingDB_50204721 57 61 0 0 0 SMALL NO_CHARGES @ATOM 1 C 0.6071 9.1437 -20.4007 C 2 C 0.6777 8.1027 -19.4328 C 3 C -0.4370 7.8633 -18.5930 C 4 C -0.5626 9.9110 -20.5507 C 5 C -1.6576 9.6362 -19.7184 C 6 C -1.6071 8.6300 -18.7355 C 7 C -2.8865 8.5228 -17.9949 C 8 C -2.9179 10.1881 -19.6604 C 9 C -3.6595 9.5786 -18.6793 C 10 C -4.9236 10.1664 -18.7174 C 11 N -4.8639 11.0816 -19.7160 N 12 N -3.6891 11.0962 -20.2647 N 13 C -6.0978 9.8871 -17.9746 C 14 C -6.2802 8.6392 -17.3397 C 15 C -7.4537 8.3541 -16.6246 C 16 C -8.4857 9.3094 -16.5134 C 17 C -8.3166 10.5522 -17.1611 C 18 C -7.1430 10.8380 -17.8829 C 19 C 1.9244 7.3295 -19.2456 C 20 N 1.6865 5.8621 -19.1207 N 21 C 2.2230 5.1542 -17.9228 C 22 C 1.3059 5.3962 -16.6857 C 23 C 1.8701 4.7470 -15.3959 C 24 C 3.3181 5.2435 -15.1074 C 25 C 4.2538 4.9103 -16.3073 C 26 C 3.7266 5.4917 -17.6490 C 27 C 3.8597 4.6312 -13.7853 C 28 C -9.6572 9.0247 -15.7744 C 29 O -9.8558 7.8418 -15.1580 O 30 O -10.6481 9.9318 -15.6249 O 31 H 1.4043 9.3504 -21.0017 H 32 H -0.4020 7.1389 -17.8702 H 33 H -0.6141 10.6658 -21.2493 H 34 H -3.3384 7.5289 -18.1361 H 35 H -2.7595 8.7593 -16.9304 H 36 H -3.4140 11.6088 -21.0453 H 37 H -5.5810 7.9074 -17.4222 H 38 H -7.5428 7.4360 -16.1881 H 39 H -9.0494 11.2643 -17.1238 H 40 H -7.0663 11.7483 -18.3438 H 41 H 2.6098 7.4734 -20.0865 H 42 H 2.4419 7.7346 -18.3631 H 43 H 0.6798 5.6836 -19.1594 H 44 H 2.1019 5.4246 -19.9410 H 45 H 2.1721 4.0871 -18.1603 H 46 H 1.1776 6.4667 -16.5002 H 47 H 0.3189 4.9726 -16.8947 H 48 H 1.2090 5.0128 -14.5636 H 49 H 1.8586 3.6558 -15.5001 H 50 H 3.2894 6.3350 -14.9701 H 51 H 5.2489 5.3237 -16.1152 H 52 H 4.3420 3.8266 -16.4067 H 53 H 4.3411 5.0924 -18.4652 H 54 H 3.8658 6.5795 -17.6538 H 55 H 3.2100 4.9006 -12.9456 H 56 H 4.8600 5.0183 -13.5781 H 57 H 3.9087 3.5412 -13.8572 H @BOND 1 1 2 2 2 1 4 1 3 2 3 1 4 2 19 1 5 3 6 2 6 4 5 2 7 5 6 1 8 5 8 1 9 6 7 1 10 7 9 1 11 8 9 2 12 8 12 1 13 9 10 1 14 10 11 2 15 10 13 1 16 11 12 1 17 13 14 2 18 13 18 1 19 14 15 1 20 15 16 2 21 16 17 1 22 16 28 1 23 17 18 2 24 19 20 1 25 21 20 1 26 21 22 1 27 21 26 1 28 22 23 1 29 23 24 1 30 24 25 1 31 24 27 1 32 25 26 1 33 28 29 2 34 28 30 1 35 1 31 1 36 3 32 1 37 4 33 1 38 7 34 1 39 7 35 1 40 12 36 1 41 14 37 1 42 15 38 1 43 17 39 1 44 18 40 1 45 19 41 1 46 19 42 1 47 20 43 1 48 20 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 25 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 27 55 1 60 27 56 1 61 27 57 1 @PROPERTY_DATA Total_Score | 4.8008 Crash | -1.0990 Polar | 2.8900 FragIndex | 1 FragRMSD | 0.852 @MOLECULE BindingDB_50204723 53 56 0 0 0 SMALL NO_CHARGES @ATOM 1 C 0.6868 9.0817 -20.3771 C 2 C 0.6826 7.9498 -19.5204 C 3 C -0.4759 7.6539 -18.7635 C 4 C -0.4534 9.9023 -20.4891 C 5 C -1.5869 9.5805 -19.7291 C 6 C -1.6000 8.4898 -18.8541 C 7 C -2.8806 8.3868 -18.1238 C 8 C -2.8274 10.1682 -19.6596 C 9 C -3.6116 9.4969 -18.7535 C 10 C -4.8554 10.1349 -18.7777 C 11 N -4.7452 11.1196 -19.7015 N 12 N -3.5509 11.1348 -20.2195 N 13 C -6.0412 9.8525 -18.0426 C 14 C -6.2433 8.6139 -17.3885 C 15 C -7.4070 8.3640 -16.6471 C 16 C -8.4156 9.3467 -16.5212 C 17 C -8.2359 10.5734 -17.2046 C 18 C -7.0717 10.8195 -17.9533 C 19 C -9.5702 9.1136 -15.7315 C 20 O -10.4642 10.0953 -15.4699 O 21 O -9.8397 7.9020 -15.1949 O 22 C 1.8801 7.0862 -19.3783 C 23 N 1.6689 5.6981 -19.8556 N 24 C 2.9757 5.1709 -22.1074 C 25 C 1.6189 5.3736 -21.3056 C 26 C 4.1080 4.6045 -21.1960 C 27 C 2.7344 4.1518 -23.2778 C 28 C 3.4504 6.5050 -22.7691 C 29 H 1.5149 9.3137 -20.9280 H 30 H -0.4984 6.8349 -18.1407 H 31 H -0.4526 10.7168 -21.1048 H 32 H -3.3590 7.4254 -18.3117 H 33 H -2.7451 8.5561 -17.0522 H 34 H -3.2467 11.6995 -20.9473 H 35 H -5.5478 7.8711 -17.4531 H 36 H -7.5065 7.4551 -16.1852 H 37 H -8.9551 11.2988 -17.1685 H 38 H -6.9814 11.7253 -18.4227 H 39 H 2.7540 7.5307 -19.8484 H 40 H 2.1418 7.0285 -18.3229 H 41 H 2.3906 5.1144 -19.4288 H 42 H 0.7698 5.3896 -19.4677 H 43 H 1.0659 4.4315 -21.3171 H 44 H 0.9787 6.0896 -21.8259 H 45 H 4.3991 5.3257 -20.4337 H 46 H 5.0041 4.3734 -21.7790 H 47 H 3.7745 3.6917 -20.6958 H 48 H 2.4967 3.1596 -22.8870 H 49 H 3.6238 4.0599 -23.9082 H 50 H 1.9005 4.4796 -23.9086 H 51 H 2.6935 6.8860 -23.4566 H 52 H 4.3809 6.3570 -23.3173 H 53 H 3.6449 7.2797 -22.0320 H @BOND 1 1 2 2 2 1 4 1 3 2 3 1 4 2 22 1 5 3 6 2 6 4 5 2 7 5 6 1 8 5 8 1 9 6 7 1 10 7 9 1 11 8 9 2 12 8 12 1 13 9 10 1 14 10 11 2 15 10 13 1 16 11 12 1 17 13 14 2 18 13 18 1 19 14 15 1 20 15 16 2 21 16 17 1 22 16 19 1 23 17 18 2 24 19 20 2 25 19 21 1 26 22 23 1 27 23 25 1 28 24 25 1 29 24 26 1 30 24 27 1 31 24 28 1 32 1 29 1 33 3 30 1 34 4 31 1 35 7 32 1 36 7 33 1 37 12 34 1 38 14 35 1 39 15 36 1 40 17 37 1 41 18 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 26 47 1 51 27 48 1 52 27 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 28 53 1 @PROPERTY_DATA Total_Score | 4.9877 Crash | -0.9256 Polar | 3.0345 FragIndex | 1 FragRMSD | 0.611 @MOLECULE BindingDB_50204724 55 59 0 0 0 SMALL NO_CHARGES @ATOM 1 C 0.4277 9.2785 -20.4391 C 2 C 0.6018 8.2416 -19.4849 C 3 C -0.4240 8.0241 -18.5196 C 4 C -0.7859 9.9840 -20.5289 C 5 C -1.8118 9.6709 -19.6251 C 6 C -1.6413 8.7473 -18.5897 C 7 C -2.8799 8.6611 -17.7683 C 8 C -3.1130 10.1205 -19.5727 C 9 C -3.7843 9.5643 -18.5166 C 10 C -5.0871 10.0799 -18.5967 C 11 N -5.1083 10.8572 -19.7050 N 12 N -3.9496 10.8893 -20.2739 N 13 C -6.2289 9.9159 -17.7619 C 14 C -7.4195 10.6559 -18.0040 C 15 C -8.5455 10.5397 -17.1660 C 16 C -8.5158 9.6624 -16.0690 C 17 C -7.3538 8.9143 -15.8100 C 18 C -6.2245 9.0416 -16.6459 C 19 C 1.8636 7.4427 -19.5222 C 20 N 1.6709 5.9799 -19.5514 N 21 C 2.4374 5.1156 -20.5022 C 22 C 3.1101 5.7771 -21.7684 C 23 C 3.7015 4.7717 -22.7954 C 24 C 2.7076 3.6223 -23.1266 C 25 C 2.2434 2.9241 -21.8176 C 26 C 1.5108 3.9352 -20.9012 C 27 C 3.3047 2.5852 -24.1188 C 28 H 1.1792 9.5237 -21.0887 H 29 H -0.2873 7.3281 -17.7823 H 30 H -0.9255 10.7065 -21.2393 H 31 H -3.2693 7.6427 -17.7576 H 32 H -2.7208 9.0190 -16.7486 H 33 H -3.7366 11.3607 -21.0919 H 34 H -7.4902 11.3057 -18.7934 H 35 H -9.3874 11.0942 -17.3511 H 36 H -9.3336 9.5760 -15.4594 H 37 H -7.3305 8.2752 -15.0104 H 38 H -5.4027 8.4829 -16.4297 H 39 H 2.4511 7.7627 -20.3893 H 40 H 2.4521 7.6819 -18.6247 H 41 H 1.8688 5.6422 -18.6010 H 42 H 0.6785 5.8052 -19.7129 H 43 H 3.2620 4.6746 -19.9211 H 44 H 2.3918 6.3715 -22.3316 H 45 H 3.8954 6.4634 -21.4385 H 46 H 3.9388 5.3028 -23.7203 H 47 H 4.6316 4.3495 -22.4024 H 48 H 1.8297 4.0680 -23.6152 H 49 H 1.5680 2.1004 -22.0529 H 50 H 3.1051 2.5169 -21.2833 H 51 H 1.1801 3.4045 -20.0044 H 52 H 0.6202 4.3153 -21.4163 H 53 H 3.5430 3.0677 -25.0694 H 54 H 2.5756 1.7929 -24.3095 H 55 H 4.2122 2.1380 -23.7080 H @BOND 1 1 2 2 2 1 4 1 3 2 3 1 4 2 19 1 5 3 6 2 6 4 5 2 7 5 6 1 8 5 8 1 9 6 7 1 10 7 9 1 11 8 9 2 12 8 12 1 13 9 10 1 14 10 11 2 15 10 13 1 16 11 12 1 17 13 14 2 18 13 18 1 19 14 15 1 20 15 16 2 21 16 17 1 22 17 18 2 23 19 20 1 24 21 20 1 25 21 22 1 26 21 26 1 27 22 23 1 28 23 24 1 29 24 25 1 30 24 27 1 31 25 26 1 32 1 28 1 33 3 29 1 34 4 30 1 35 7 31 1 36 7 32 1 37 12 33 1 38 14 34 1 39 15 35 1 40 16 36 1 41 17 37 1 42 18 38 1 43 19 39 1 44 19 40 1 45 20 41 1 46 20 42 1 47 21 43 1 48 22 44 1 49 22 45 1 50 23 46 1 51 23 47 1 52 24 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 27 55 1 @PROPERTY_DATA Total_Score | 3.0769 Crash | -1.1379 Polar | 1.2143 FragIndex | 1 FragRMSD | 0.678 @MOLECULE BindingDB_50204726 60 64 0 0 0 SMALL NO_CHARGES @ATOM 1 C -7.9508 9.0606 -16.2804 C 2 C -7.3285 7.8330 -15.9038 C 3 C -6.0701 7.5384 -16.4712 C 4 C -7.3430 9.9569 -17.1823 C 5 C -6.0792 9.6320 -17.7232 C 6 C -5.4400 8.4523 -17.3393 C 7 C -4.1073 8.2976 -17.9246 C 8 C -5.1965 10.2770 -18.5844 C 9 C -4.0364 9.5418 -18.6835 C 10 C -3.1744 10.2321 -19.5246 C 11 N -3.8643 11.3264 -19.9290 N 12 N -5.0398 11.3421 -19.3754 N 13 C -1.8333 9.8838 -19.8881 C 14 C -1.2130 8.6811 -19.4581 C 15 C 0.1062 8.3662 -19.8162 C 16 C 0.8624 9.2438 -20.6221 C 17 C 0.2621 10.4541 -21.0428 C 18 C -1.0656 10.7639 -20.6843 C 19 C -7.9459 6.8408 -14.9930 C 20 N -6.9754 6.2496 -14.0219 N 21 C -6.3997 4.8798 -14.2521 C 22 C -6.8017 3.9607 -13.0655 C 23 C -6.0852 4.3430 -11.7332 C 24 C -4.5298 4.3299 -11.9079 C 25 C -4.0970 5.2314 -13.1036 C 26 C -4.8376 4.8076 -14.4095 C 27 C 2.2476 8.8762 -21.0202 C 28 C 3.2389 9.4042 -20.0670 C 29 C -3.8141 4.7384 -10.5907 C 30 O 4.0374 8.5610 -19.3821 O 31 O 3.5642 10.7144 -20.0819 O 32 H -8.8768 9.2868 -15.8996 H 33 H -5.6162 6.6644 -16.2864 H 34 H -7.8032 10.8368 -17.4246 H 35 H -3.3535 8.2608 -17.1329 H 36 H -4.0473 7.4142 -18.5727 H 37 H -5.7135 12.0229 -19.5296 H 38 H -1.6818 8.0267 -18.8505 H 39 H 0.5167 7.4894 -19.4870 H 40 H 0.7836 11.1151 -21.6215 H 41 H -1.4602 11.6507 -21.0010 H 42 H -8.7269 7.3344 -14.3904 H 43 H -8.4553 6.0661 -15.5840 H 44 H -6.2122 6.9145 -13.8686 H 45 H -7.4671 6.1866 -13.1267 H 46 H -6.8404 4.4445 -15.1504 H 47 H -7.8880 3.9909 -12.9136 H 48 H -6.5552 2.9295 -13.2988 H 49 H -6.4181 5.3386 -11.4178 H 50 H -6.3751 3.6267 -10.9629 H 51 H -4.2270 3.2991 -12.1242 H 52 H -4.3106 6.2798 -12.8837 H 53 H -3.0139 5.1247 -13.2688 H 54 H -4.5492 3.7722 -14.6175 H 55 H -4.4697 5.3763 -15.2672 H 56 H 2.3337 7.7867 -21.0771 H 57 H 2.4731 9.2678 -22.0138 H 58 H -4.0855 5.7565 -10.2968 H 59 H -2.7292 4.6880 -10.7377 H 60 H -4.0846 4.0474 -9.7874 H @BOND 1 1 2 2 2 1 4 1 3 2 3 1 4 2 19 1 5 3 6 2 6 4 5 2 7 5 6 1 8 5 8 1 9 6 7 1 10 7 9 1 11 8 9 2 12 8 12 1 13 9 10 1 14 10 11 2 15 10 13 1 16 11 12 1 17 13 14 2 18 13 18 1 19 14 15 1 20 15 16 2 21 16 17 1 22 16 27 1 23 17 18 2 24 19 20 1 25 21 20 1 26 21 22 1 27 21 26 1 28 22 23 1 29 23 24 1 30 24 25 1 31 24 29 1 32 25 26 1 33 27 28 1 34 28 30 2 35 28 31 1 36 1 32 1 37 3 33 1 38 4 34 1 39 7 35 1 40 7 36 1 41 12 37 1 42 14 38 1 43 15 39 1 44 17 40 1 45 18 41 1 46 19 42 1 47 19 43 1 48 20 44 1 49 20 45 1 50 21 46 1 51 22 47 1 52 22 48 1 53 23 49 1 54 23 50 1 55 24 51 1 56 25 52 1 57 25 53 1 58 26 54 1 59 26 55 1 60 27 56 1 61 27 57 1 62 29 58 1 63 29 59 1 64 29 60 1 @PROPERTY_DATA Total_Score | 7.2864 Crash | -1.2852 Polar | 3.3040 FragIndex | 1 FragRMSD | 0.953 @MOLECULE BindingDB_50204727 59 63 0 0 0 SMALL NO_CHARGES @ATOM 1 C 0.7914 8.5863 -19.6771 C 2 C 0.7276 7.6252 -18.6352 C 3 C -0.4916 7.4570 -17.9282 C 4 C -0.3346 9.3604 -20.0246 C 5 C -1.5249 9.1691 -19.3086 C 6 C -1.6106 8.2406 -18.2645 C 7 C -2.9523 8.2285 -17.6512 C 8 C -2.7544 9.7821 -19.4159 C 9 C -3.6037 9.2537 -18.4790 C 10 C -4.8101 9.9225 -18.6364 C 11 N -4.6314 10.8111 -19.6418 N 12 N -3.4199 10.7147 -20.1060 N 13 C -6.0219 9.7070 -17.9380 C 14 C -6.4322 8.3997 -17.5865 C 15 C -7.6491 8.1812 -16.9156 C 16 C -8.4806 9.2635 -16.5575 C 17 C -8.0769 10.5699 -16.9285 C 18 C -6.8660 10.7894 -17.6136 C 19 C 1.9021 6.7875 -18.2930 C 20 N 1.8386 5.4587 -18.9458 N 21 C 2.4828 5.2789 -20.2796 C 22 C 1.4416 5.3905 -21.4291 C 23 C 2.0729 5.1098 -22.8183 C 24 C 2.7798 3.7215 -22.8581 C 25 C 3.8282 3.6075 -21.7105 C 26 C 3.1918 3.8921 -20.3241 C 27 C 3.4222 3.4520 -24.2427 C 28 C -9.7617 9.0526 -15.8368 C 29 O -9.8337 7.8219 -15.1236 O 30 H 1.6594 8.7195 -20.2040 H 31 H -0.5701 6.7658 -17.1781 H 32 H -0.2884 10.0451 -20.7830 H 33 H -3.4198 7.2470 -17.7535 H 34 H -2.9219 8.5437 -16.6082 H 35 H -3.0608 11.2073 -20.8607 H 36 H -5.8635 7.5872 -17.8381 H 37 H -7.9339 7.2202 -16.7045 H 38 H -8.6548 11.3772 -16.6888 H 39 H -6.5983 11.7475 -17.8575 H 40 H 2.8375 7.3051 -18.5237 H 41 H 1.9026 6.6093 -17.2128 H 42 H 2.2879 4.8062 -18.3040 H 43 H 0.8533 5.1834 -19.0179 H 44 H 3.2499 6.0442 -20.4355 H 45 H 0.6297 4.6767 -21.2565 H 46 H 1.0118 6.3936 -21.4379 H 47 H 1.2832 5.1451 -23.5741 H 48 H 2.7933 5.9002 -23.0521 H 49 H 2.0181 2.9504 -22.6986 H 50 H 4.2625 2.6024 -21.7036 H 51 H 4.6420 4.3193 -21.8813 H 52 H 3.9794 3.8687 -19.5662 H 53 H 2.4792 3.0947 -20.0865 H 54 H 2.6626 3.5011 -25.0254 H 55 H 3.8704 2.4564 -24.2624 H 56 H 4.1978 4.1899 -24.4590 H 57 H -9.9256 9.8619 -15.1240 H 58 H -10.5829 9.0561 -16.5531 H 59 H -9.0229 7.7727 -14.5780 H @BOND 1 1 2 2 2 1 4 1 3 2 3 1 4 2 19 1 5 3 6 2 6 4 5 2 7 5 6 1 8 5 8 1 9 6 7 1 10 7 9 1 11 8 9 2 12 8 12 1 13 9 10 1 14 10 11 2 15 10 13 1 16 11 12 1 17 13 14 2 18 13 18 1 19 14 15 1 20 15 16 2 21 16 17 1 22 16 28 1 23 17 18 2 24 19 20 1 25 21 20 1 26 21 22 1 27 21 26 1 28 22 23 1 29 23 24 1 30 24 25 1 31 24 27 1 32 25 26 1 33 28 29 1 34 1 30 1 35 3 31 1 36 4 32 1 37 7 33 1 38 7 34 1 39 12 35 1 40 14 36 1 41 15 37 1 42 17 38 1 43 18 39 1 44 19 40 1 45 19 41 1 46 20 42 1 47 20 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 25 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 27 54 1 59 27 55 1 60 27 56 1 61 28 57 1 62 28 58 1 63 29 59 1 @PROPERTY_DATA Total_Score | 5.1367 Crash | -1.4561 Polar | 2.6484 FragIndex | 1 FragRMSD | 1.047