@MOLECULE BindingDB_7682 35 37 0 0 0 SMALL NO_CHARGES @ATOM 1 C -7.9616 49.7902 42.0097 C 2 C -7.2431 50.2614 43.1282 C 3 C -7.3319 51.6172 43.5154 C 4 C -8.1521 52.5088 42.7960 C 5 C -8.7636 50.6942 41.2803 C 6 C -9.5277 50.5624 40.1403 C 7 C -8.8642 52.0245 41.6897 C 8 N -9.6810 52.6437 40.8305 N 9 C -10.0753 51.7840 39.9111 C 10 O -10.7772 52.1173 38.9657 O 11 N -10.3961 49.3395 38.3140 N 12 C -10.3429 48.4016 37.3264 C 13 C -10.3329 46.5638 35.1356 C 14 C -9.3320 46.5015 36.1271 C 15 C -9.3428 47.4005 37.2193 C 16 C -11.3554 48.4329 36.3419 C 17 C -11.3539 47.5246 35.2627 C 18 O -8.8817 45.7713 32.9815 O 19 S -10.2528 45.5067 33.7509 S 20 O -10.2779 44.0088 34.2947 O 21 N -11.5403 45.6707 32.6896 N 22 C -9.6132 49.4458 39.3862 C 23 H -7.8874 48.8058 41.7382 H 24 H -6.6456 49.6244 43.6551 H 25 H -6.7966 51.9589 44.3085 H 26 H -8.2178 53.4950 43.0512 H 27 H -9.9190 53.5856 40.8567 H 28 H -11.0761 50.0204 38.1990 H 29 H -8.5749 45.8116 36.0531 H 30 H -8.5875 47.3442 37.9113 H 31 H -12.1085 49.1339 36.4006 H 32 H -12.1074 47.5804 34.5748 H 33 H -11.7086 44.9560 32.0418 H 34 H -11.9257 46.5587 32.5359 H 35 H -9.0916 48.6477 39.6544 H @BOND 1 1 2 1 2 1 5 2 3 2 3 2 4 3 4 1 5 4 7 2 6 5 6 1 7 5 7 1 8 6 9 1 9 6 22 2 10 7 8 1 11 8 9 1 12 9 10 2 13 11 12 1 14 11 22 1 15 12 15 2 16 12 16 1 17 13 14 2 18 13 17 1 19 13 19 1 20 14 15 1 21 16 17 2 22 18 19 2 23 19 20 2 24 19 21 am 25 1 23 1 26 2 24 1 27 3 25 1 28 4 26 1 29 8 27 1 30 11 28 1 31 14 29 1 32 15 30 1 33 16 31 1 34 17 32 1 35 21 33 1 36 21 34 1 37 22 35 1 @PROPERTY_DATA Total_Score | 8.2685 Crash | -0.7451 Polar | 3.9482 FragIndex | 1 FragRMSD | 1.014 @MOLECULE BindingDB_7683 38 40 0 0 0 SMALL NO_CHARGES @ATOM 1 C -7.5175 49.9651 42.0612 C 2 C -6.9858 50.5628 43.2236 C 3 C -7.3626 51.8715 43.5892 C 4 C -8.2671 52.5939 42.7874 C 5 C -8.4482 50.6703 41.2532 C 6 C -9.1643 50.4005 40.0820 C 7 C -8.7900 51.9682 41.6448 C 8 N -9.6396 52.4622 40.7526 N 9 C -9.8525 51.5614 39.8247 C 10 O -10.5518 51.8384 38.8613 O 11 N -10.1207 49.1674 38.3258 N 12 C -10.1045 48.4057 37.1975 C 13 C -10.3049 46.6947 34.9335 C 14 C -11.4218 47.4283 35.3730 C 15 C -11.3157 48.2851 36.4853 C 16 C -8.9702 47.7174 36.7064 C 17 C -9.0724 46.8551 35.6013 C 18 O -9.0769 45.6370 32.7782 O 19 S -10.4310 45.5707 33.6089 S 20 O -10.6492 44.1064 34.1877 O 21 N -11.6772 45.9185 32.5431 N 22 C -9.2335 49.2574 39.3399 C 23 C -8.5486 48.0378 39.7591 C 24 H -7.1952 49.0302 41.8221 H 25 H -6.3138 50.0480 43.7996 H 26 H -6.9703 52.3039 44.4266 H 27 H -8.5197 53.5550 43.0148 H 28 H -10.0126 53.3615 40.7743 H 29 H -10.9215 49.7024 38.4350 H 30 H -12.3228 47.3328 34.9032 H 31 H -12.1481 48.7870 36.7994 H 32 H -8.0627 47.8238 37.1673 H 33 H -8.2487 46.3377 35.2928 H 34 H -11.5942 45.5799 31.6333 H 35 H -12.2049 46.7173 32.6926 H 36 H -7.4729 48.1730 39.6706 H 37 H -8.8106 47.1631 39.1714 H 38 H -8.8213 47.7865 40.7851 H @BOND 1 1 2 1 2 1 5 2 3 2 3 2 4 3 4 1 5 4 7 2 6 5 6 1 7 5 7 1 8 6 9 1 9 6 22 2 10 7 8 1 11 8 9 1 12 9 10 2 13 11 12 1 14 11 22 1 15 12 15 2 16 12 16 1 17 13 14 2 18 13 17 1 19 13 19 1 20 14 15 1 21 16 17 2 22 18 19 2 23 19 20 2 24 19 21 am 25 22 23 1 26 1 24 1 27 2 25 1 28 3 26 1 29 4 27 1 30 8 28 1 31 11 29 1 32 14 30 1 33 15 31 1 34 16 32 1 35 17 33 1 36 21 34 1 37 21 35 1 38 23 36 1 39 23 37 1 40 23 38 1 @PROPERTY_DATA Total_Score | 7.8828 Crash | -1.1770 Polar | 3.2864 FragIndex | 1 FragRMSD | 0.974 @MOLECULE BindingDB_7702 39 41 0 0 0 SMALL NO_CHARGES @ATOM 1 C -7.5927 49.9303 41.8777 C 2 C -6.9142 50.5255 42.9777 C 3 C -7.1670 51.8585 43.3604 C 4 C -8.1077 52.6310 42.6624 C 5 C -8.5743 50.7034 41.1945 C 6 C -9.3970 50.5175 40.0927 C 7 C -8.7988 52.0227 41.6090 C 8 N -9.6977 52.5688 40.7898 N 9 C -10.0502 51.6858 39.8866 C 10 O -10.8197 51.9931 38.9836 O 11 N -10.3933 49.2909 38.3027 N 12 C -10.3805 48.3678 37.2990 C 13 C -10.4783 46.5656 35.0880 C 14 C -11.5349 47.4722 35.3276 C 15 C -11.4767 48.3703 36.4092 C 16 C -9.3304 47.4405 37.0808 C 17 C -9.3746 46.5588 35.9751 C 18 O -9.1227 45.7842 32.9132 O 19 S -10.4889 45.5192 33.6847 S 20 O -10.5307 44.0081 34.1848 O 21 N -11.7367 45.7807 32.5951 N 22 C -7.1945 48.5546 41.4743 C 23 C -9.5626 49.4006 39.3426 C 24 O -6.6945 48.5651 40.1347 O 25 H -6.2037 50.0121 43.5040 H 26 H -6.6329 52.2886 44.1242 H 27 H -8.2653 53.6061 42.8922 H 28 H -10.0062 53.4976 40.8241 H 29 H -11.0879 49.9443 38.2535 H 30 H -12.3494 47.4894 34.7012 H 31 H -12.2515 49.0245 36.5427 H 32 H -8.5155 47.4340 37.6930 H 33 H -8.5929 45.9201 35.8059 H 34 H -11.7380 45.2863 31.7645 H 35 H -12.2883 46.5930 32.6726 H 36 H -6.4072 48.1477 42.1044 H 37 H -8.0525 47.8806 41.5475 H 38 H -9.0793 48.5560 39.5949 H 39 H -6.1222 47.7496 40.0662 H @BOND 1 1 2 1 2 1 5 2 3 1 22 1 4 2 3 2 5 3 4 1 6 4 7 2 7 5 6 1 8 5 7 1 9 6 9 1 10 6 23 2 11 7 8 1 12 8 9 1 13 9 10 2 14 11 12 1 15 11 23 1 16 12 15 2 17 12 16 1 18 13 14 2 19 13 17 1 20 13 19 1 21 14 15 1 22 16 17 2 23 18 19 2 24 19 20 2 25 19 21 am 26 22 24 1 27 2 25 1 28 3 26 1 29 4 27 1 30 8 28 1 31 11 29 1 32 14 30 1 33 15 31 1 34 16 32 1 35 17 33 1 36 21 34 1 37 21 35 1 38 22 36 1 39 22 37 1 40 23 38 1 41 24 39 1 @PROPERTY_DATA Total_Score | 7.7107 Crash | -0.9232 Polar | 3.9138 FragIndex | 1 FragRMSD | 0.867 @MOLECULE BindingDB_7712 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C -7.5848 49.6302 41.2631 C 2 C -6.7089 50.0221 42.3043 C 3 C -6.8737 51.3041 42.8948 C 4 C -7.9170 52.1628 42.4836 C 5 C -8.5851 50.5166 40.8201 C 6 C -9.4776 50.4423 39.7817 C 7 C -8.7606 51.7500 41.4379 C 8 N -9.7744 52.3658 40.7958 N 9 C -10.1982 51.5858 39.8210 C 10 O -11.0344 51.9460 39.0056 O 11 N -10.4347 49.2926 37.9446 N 12 C -10.4385 48.3953 36.9233 C 13 C -10.6134 46.5872 34.7299 C 14 C -11.7096 47.4144 35.0649 C 15 C -11.6147 48.3118 36.1459 C 16 C -9.3462 47.5552 36.5774 C 17 C -9.4301 46.6647 35.4927 C 18 O -11.8358 45.8583 32.3234 O 19 S -10.6919 45.4995 33.3665 S 20 O -9.3083 45.6469 32.5905 O 21 N -10.7839 43.8830 33.8111 N 22 C -9.5102 49.4275 38.8915 C 23 N -5.6194 49.2560 42.5570 N 24 C -4.3756 49.6544 41.9400 C 25 C -5.7763 47.9298 43.1276 C 26 H -7.4369 48.7431 40.7734 H 27 H -6.2397 51.6191 43.6304 H 28 H -8.0450 53.0840 42.9121 H 29 H -10.0971 53.2684 40.9667 H 30 H -11.2130 49.8687 38.0103 H 31 H -12.5826 47.3748 34.5259 H 32 H -12.4249 48.9055 36.3724 H 33 H -8.4655 47.5950 37.0986 H 34 H -8.6213 46.0846 35.2628 H 35 H -10.0821 43.2662 33.5411 H 36 H -11.5806 43.5442 34.2531 H 37 H -8.8316 48.7091 38.9669 H 38 H -4.5008 49.6473 40.8512 H 39 H -3.5496 48.9831 42.1714 H 40 H -4.0882 50.6642 42.2547 H 41 H -6.1073 48.0260 44.1673 H 42 H -4.8482 47.3555 43.1255 H 43 H -6.5162 47.3411 42.5793 H @BOND 1 1 2 1 2 1 5 2 3 2 3 2 4 2 23 1 5 3 4 1 6 4 7 2 7 5 6 1 8 5 7 1 9 6 9 1 10 6 22 2 11 7 8 1 12 8 9 1 13 9 10 2 14 11 12 1 15 11 22 1 16 12 15 2 17 12 16 1 18 13 14 2 19 13 17 1 20 13 19 1 21 14 15 1 22 16 17 2 23 18 19 2 24 19 20 2 25 19 21 am 26 23 24 1 27 23 25 1 28 1 26 1 29 3 27 1 30 4 28 1 31 8 29 1 32 11 30 1 33 14 31 1 34 15 32 1 35 16 33 1 36 17 34 1 37 21 35 1 38 21 36 1 39 22 37 1 40 24 38 1 41 24 39 1 42 24 40 1 43 25 41 1 44 25 42 1 45 25 43 1 @PROPERTY_DATA Total_Score | 6.2628 Crash | -2.6394 Polar | 2.2324 FragIndex | 1 FragRMSD | 0.723 @MOLECULE BindingDB_7716 37 39 0 0 0 SMALL NO_CHARGES @ATOM 1 C -7.8863 49.8892 41.9464 C 2 C -7.2547 50.3645 43.1300 C 3 C -7.3429 51.7492 43.4460 C 4 C -8.0636 52.6358 42.6269 C 5 C -8.6226 50.7787 41.1398 C 6 C -9.3786 50.6054 40.0017 C 7 C -8.7162 52.1230 41.4937 C 8 N -9.5180 52.7139 40.6001 N 9 C -9.9332 51.8160 39.7327 C 10 O -10.6929 52.1007 38.8216 O 11 N -10.3497 49.2943 38.2925 N 12 C -10.3465 48.3689 37.3006 C 13 C -10.4590 46.5783 35.0886 C 14 C -11.5247 47.4718 35.3449 C 15 C -11.4655 48.3576 36.4390 C 16 C -9.2989 47.4365 37.0824 C 17 C -9.3446 46.5660 35.9664 C 18 O -9.1667 45.9211 32.7960 O 19 S -10.4498 45.5654 33.6634 S 20 O -10.3064 44.0483 34.1144 O 21 N -11.7943 45.7017 32.6629 N 22 C -9.4895 49.4601 39.2945 C 23 C -6.6043 49.4616 44.0079 C 24 O -6.3195 49.8220 45.2834 O 25 O -6.4096 48.1572 43.6992 O 26 H -7.8523 48.8988 41.6992 H 27 H -6.8952 52.1228 44.2869 H 28 H -8.1349 53.6283 42.8581 H 29 H -9.7737 53.6569 40.6015 H 30 H -11.0685 49.9371 38.2510 H 31 H -12.3439 47.4943 34.7314 H 32 H -12.2389 49.0065 36.6074 H 33 H -8.4762 47.4108 37.6960 H 34 H -8.5579 45.9254 35.7834 H 35 H -11.8711 45.0689 31.9311 H 36 H -12.2443 46.5686 32.5978 H 37 H -8.9494 48.6772 39.5635 H @BOND 1 1 2 1 2 1 5 2 3 2 3 2 4 2 23 1 5 3 4 1 6 4 7 2 7 5 6 1 8 5 7 1 9 6 9 1 10 6 22 2 11 7 8 1 12 8 9 1 13 9 10 2 14 11 12 1 15 11 22 1 16 12 15 2 17 12 16 1 18 13 14 2 19 13 17 1 20 13 19 1 21 14 15 1 22 16 17 2 23 18 19 2 24 19 20 2 25 19 21 am 26 23 24 2 27 23 25 1 28 1 26 1 29 3 27 1 30 4 28 1 31 8 29 1 32 11 30 1 33 14 31 1 34 15 32 1 35 16 33 1 36 17 34 1 37 21 35 1 38 21 36 1 39 22 37 1 @PROPERTY_DATA Total_Score | 8.0073 Crash | -1.7706 Polar | 5.7015 FragIndex | 1 FragRMSD | 0.857 @MOLECULE BindingDB_7719 49 51 0 0 0 SMALL NO_CHARGES @ATOM 1 C -7.8510 49.4715 41.5540 C 2 C -7.0918 49.7454 42.7263 C 3 C -7.2844 51.0094 43.3566 C 4 C -8.1374 51.9890 42.8068 C 5 C -8.7009 50.4470 41.0107 C 6 C -9.4977 50.4548 39.8916 C 7 C -8.8359 51.6896 41.6197 C 8 N -9.6907 52.4070 40.8799 N 9 C -10.0690 51.6787 39.8485 C 10 O -10.8032 52.1117 38.9734 O 11 N -10.5371 49.3278 38.0724 N 12 C -10.5150 48.4318 37.0512 C 13 C -10.6231 46.6250 34.8510 C 14 C -11.7134 47.4740 35.1307 C 15 C -11.6527 48.3699 36.2155 C 16 C -9.4303 47.5631 36.7591 C 17 C -9.4808 46.6770 35.6732 C 18 O -9.2351 45.7667 32.6789 O 19 S -10.6080 45.5842 33.4602 S 20 O -10.6394 44.0810 33.9791 O 21 N -11.9006 45.7768 32.4053 N 22 C -9.6620 49.3979 39.0748 C 23 C -6.2411 48.7620 43.2564 C 24 O -6.0756 48.7166 44.4730 O 25 C -5.4001 47.8751 42.4303 C 26 C -5.0764 46.4453 42.9936 C 27 C -6.2308 45.7707 43.7939 C 28 C -4.6129 45.4897 41.8465 C 29 H -7.8057 48.5492 41.1135 H 30 H -6.7673 51.2378 44.2172 H 31 H -8.2411 52.8986 43.2632 H 32 H -9.9642 53.3285 41.0510 H 33 H -11.2866 49.9415 38.0965 H 34 H -12.5540 47.4547 34.5497 H 35 H -12.4558 48.9850 36.3961 H 36 H -8.5709 47.5894 37.3019 H 37 H -8.6745 46.0778 35.4784 H 38 H -12.5709 45.0773 32.3424 H 39 H -12.1184 46.6721 32.1033 H 40 H -9.1410 48.5873 39.2844 H 41 H -5.8242 47.7751 41.4249 H 42 H -4.4415 48.3794 42.2770 H 43 H -4.2292 46.5506 43.6878 H 44 H -6.3730 46.2916 44.7403 H 45 H -5.9745 44.7317 44.0466 H 46 H -7.1668 45.7877 43.2175 H 47 H -5.4495 45.2779 41.1702 H 48 H -4.2472 44.5425 42.2651 H 49 H -3.7990 45.9460 41.2729 H @BOND 1 1 2 1 2 1 5 2 3 2 3 2 4 2 23 1 5 3 4 1 6 4 7 2 7 5 6 1 8 5 7 1 9 6 9 1 10 6 22 2 11 7 8 1 12 8 9 1 13 9 10 2 14 11 12 1 15 11 22 1 16 12 15 2 17 12 16 1 18 13 14 2 19 13 17 1 20 13 19 1 21 14 15 1 22 16 17 2 23 18 19 2 24 19 20 2 25 19 21 am 26 23 24 2 27 23 25 1 28 25 26 1 29 26 27 1 30 26 28 1 31 1 29 1 32 3 30 1 33 4 31 1 34 8 32 1 35 11 33 1 36 14 34 1 37 15 35 1 38 16 36 1 39 17 37 1 40 21 38 1 41 21 39 1 42 22 40 1 43 25 41 1 44 25 42 1 45 26 43 1 46 27 44 1 47 27 45 1 48 27 46 1 49 28 47 1 50 28 48 1 51 28 49 1 @PROPERTY_DATA Total_Score | 9.7401 Crash | -1.7385 Polar | 4.7621 FragIndex | 1 FragRMSD | 0.991 @MOLECULE BindingDB_7732 39 41 0 0 0 SMALL NO_CHARGES @ATOM 1 C -8.0019 49.7340 41.9554 C 2 C -7.2003 50.2002 43.0144 C 3 C -7.9679 52.4818 42.6293 C 4 C -8.7731 50.6534 41.2202 C 5 C -9.5707 50.5353 40.1077 C 6 C -8.7819 51.9962 41.5905 C 7 N -9.6206 52.6304 40.7631 N 8 C -10.0950 51.7647 39.8892 C 9 O -10.8423 52.1028 38.9824 O 10 N -10.4649 49.3308 38.2768 N 11 C -10.4190 48.4107 37.2697 C 12 C -10.4313 46.6070 35.0597 C 13 C -9.3924 46.5642 36.0087 C 14 C -9.3937 47.4427 37.1118 C 15 C -11.4581 48.4362 36.3190 C 16 C -11.4674 47.5490 35.2260 C 17 O -9.0525 45.8744 32.8298 O 18 S -10.3789 45.5748 33.6574 S 19 O -10.2692 44.0642 34.1468 O 20 N -11.7068 45.6921 32.6283 N 21 C -7.1245 51.5821 43.3238 C 22 C -6.1277 52.0389 44.3260 C 23 O -5.6279 53.3507 44.1013 O 24 C -9.6779 49.4214 39.3447 C 25 H -8.0037 48.7397 41.7179 H 26 H -6.6247 49.5244 43.5282 H 27 H -7.9754 53.4817 42.8448 H 28 H -9.8356 53.5791 40.7895 H 29 H -11.1618 50.0047 38.1975 H 30 H -8.6260 45.8986 35.8953 H 31 H -8.6108 47.3967 37.7600 H 32 H -12.2241 49.1161 36.4138 H 33 H -12.2414 47.5994 34.5571 H 34 H -12.1240 44.8893 32.2670 H 35 H -12.0021 46.5679 32.3244 H 36 H -6.5562 51.9770 45.3283 H 37 H -5.2583 51.3812 44.2784 H 38 H -6.3893 53.9532 44.2286 H 39 H -9.1276 48.6359 39.5902 H @BOND 1 1 2 1 2 1 4 2 3 2 21 2 4 3 6 2 5 3 21 1 6 4 5 1 7 4 6 1 8 5 8 1 9 5 24 2 10 6 7 1 11 7 8 1 12 8 9 2 13 10 11 1 14 10 24 1 15 11 14 2 16 11 15 1 17 12 13 2 18 12 16 1 19 12 18 1 20 13 14 1 21 15 16 2 22 17 18 2 23 18 19 2 24 18 20 am 25 21 22 1 26 22 23 1 27 1 25 1 28 2 26 1 29 3 27 1 30 7 28 1 31 10 29 1 32 13 30 1 33 14 31 1 34 15 32 1 35 16 33 1 36 20 34 1 37 20 35 1 38 22 36 1 39 22 37 1 40 23 38 1 41 24 39 1 @PROPERTY_DATA Total_Score | 9.4998 Crash | -1.3163 Polar | 4.8188 FragIndex | 1 FragRMSD | 0.894 @MOLECULE BindingDB_7762 38 40 0 0 0 SMALL NO_CHARGES @ATOM 1 C -8.1452 52.4589 42.7475 C 2 C -8.7089 50.6597 41.1842 C 3 C -9.4756 50.5329 40.0493 C 4 C -8.8411 51.9778 41.6220 C 5 N -9.6803 52.5950 40.7849 N 6 C -10.0656 51.7424 39.8553 C 7 O -10.7906 52.0816 38.9298 O 8 N -10.3475 49.3111 38.2181 N 9 C -10.2829 48.4086 37.2062 C 10 C -10.3011 46.5522 35.0314 C 11 C -9.1934 46.6168 35.9136 C 12 C -9.1852 47.5338 36.9856 C 13 C -11.3747 48.3474 36.3085 C 14 C -11.3944 47.4209 35.2468 C 15 O -11.5102 45.6266 32.7129 O 16 S -10.2724 45.4393 33.6918 S 17 O -9.0206 45.8221 32.7902 O 18 C -7.3077 51.5651 43.4494 C 19 C -9.5353 49.4326 39.2650 C 20 N -10.2054 43.8026 34.1107 N 21 C -7.1829 50.2243 43.0323 C 22 C -7.8822 49.7600 41.8949 C 23 C -8.9892 43.1487 34.4371 C 24 H -8.2323 53.4337 43.0338 H 25 H -9.9543 53.5239 40.8438 H 26 H -11.0980 49.9274 38.1772 H 27 H -8.3816 46.0085 35.7637 H 28 H -8.3589 47.5767 37.5973 H 29 H -12.1851 48.9675 36.4439 H 30 H -12.2104 47.3958 34.6281 H 31 H -6.7803 51.8990 44.2622 H 32 H -8.9757 48.6548 39.5014 H 33 H -11.0254 43.3890 34.4193 H 34 H -6.5716 49.5845 43.5456 H 35 H -7.7824 48.7878 41.5940 H 36 H -8.1822 43.4422 33.7572 H 37 H -9.1324 42.0673 34.3538 H 38 H -8.7045 43.3857 35.4668 H @BOND 1 1 4 2 2 1 18 1 3 2 3 1 4 2 4 1 5 2 22 2 6 3 6 1 7 3 19 2 8 4 5 1 9 5 6 1 10 6 7 2 11 8 9 1 12 8 19 1 13 9 12 2 14 9 13 1 15 10 11 2 16 10 14 1 17 10 16 1 18 11 12 1 19 13 14 2 20 15 16 2 21 16 17 2 22 16 20 1 23 18 21 2 24 20 23 1 25 21 22 1 26 1 24 1 27 5 25 1 28 8 26 1 29 11 27 1 30 12 28 1 31 13 29 1 32 14 30 1 33 18 31 1 34 19 32 1 35 20 33 1 36 21 34 1 37 22 35 1 38 23 36 1 39 23 37 1 40 23 38 1 @PROPERTY_DATA Total_Score | 7.9797 Crash | -0.4122 Polar | 2.9592 FragIndex | 1 FragRMSD | 0.545 @MOLECULE BindingDB_7763 50 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C -8.1311 52.4879 42.7463 C 2 C -8.6913 50.6620 41.2170 C 3 C -9.4645 50.5208 40.0852 C 4 C -8.8294 51.9837 41.6388 C 5 N -9.6744 52.5900 40.8014 N 6 C -10.0535 51.7291 39.8827 C 7 O -10.7773 52.0549 38.9515 O 8 N -10.3373 49.2822 38.2687 N 9 C -10.2734 48.3652 37.2650 C 10 C -10.2821 46.5069 35.1071 C 11 C -11.3641 47.3949 35.2928 C 12 C -11.3534 48.3167 36.3544 C 13 C -9.1902 47.4700 37.0779 C 14 C -9.1932 46.5538 36.0020 C 15 O -11.5633 45.4006 32.8790 O 16 S -10.2402 45.3992 33.7643 S 17 O -9.0758 45.9123 32.8075 O 18 C -7.2807 51.6165 43.4581 C 19 C -9.5299 49.4096 39.3189 C 20 N -9.8902 43.8278 34.2673 N 21 C -7.1524 50.2647 43.0611 C 22 C -7.8586 49.7793 41.9402 C 23 C -8.6693 43.1645 33.9475 C 24 C -8.0699 42.4625 35.1904 C 25 N -6.5960 42.2068 35.0814 N 26 C -6.0517 41.5500 36.3061 C 27 C -6.1927 41.4767 33.8430 C 28 H -8.2295 53.4683 43.0174 H 29 H -9.9368 53.5252 40.8452 H 30 H -11.0803 49.9065 38.2215 H 31 H -12.1620 47.3816 34.6529 H 32 H -12.1458 48.9578 36.4668 H 33 H -8.3752 47.4938 37.7006 H 34 H -8.3896 45.9299 35.8706 H 35 H -6.7543 51.9663 44.2583 H 36 H -8.9751 48.6303 39.5742 H 37 H -10.6040 43.3128 34.6789 H 38 H -6.5394 49.6388 43.5881 H 39 H -7.7646 48.7979 41.6664 H 40 H -8.8821 42.4219 33.1764 H 41 H -7.9346 43.8744 33.5569 H 42 H -8.2497 43.1177 36.0487 H 43 H -8.6124 41.5301 35.3714 H 44 H -6.1493 43.1253 35.0316 H 45 H -6.3226 42.1134 37.2038 H 46 H -4.9608 41.5215 36.2646 H 47 H -6.4295 40.5302 36.4080 H 48 H -6.7184 40.5213 33.7581 H 49 H -5.1163 41.2810 33.8418 H 50 H -6.4042 42.0773 32.9579 H @BOND 1 1 4 2 2 1 18 1 3 2 3 1 4 2 4 1 5 2 22 2 6 3 6 1 7 3 19 2 8 4 5 1 9 5 6 1 10 6 7 2 11 8 9 1 12 8 19 1 13 9 12 2 14 9 13 1 15 10 11 2 16 10 14 1 17 10 16 1 18 11 12 1 19 13 14 2 20 15 16 2 21 16 17 2 22 16 20 1 23 18 21 2 24 20 23 1 25 21 22 1 26 23 24 1 27 24 25 1 28 25 26 1 29 25 27 1 30 1 28 1 31 5 29 1 32 8 30 1 33 11 31 1 34 12 32 1 35 13 33 1 36 14 34 1 37 18 35 1 38 19 36 1 39 20 37 1 40 21 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 26 45 1 48 26 46 1 49 26 47 1 50 27 48 1 51 27 49 1 52 27 50 1 @PROPERTY_DATA Total_Score | 10.4566 Crash | -0.6853 Polar | 5.2031 FragIndex | 1 FragRMSD | 0.602 @MOLECULE BindingDB_7764 41 44 0 0 0 SMALL NO_CHARGES @ATOM 1 C -8.1915 52.5157 42.7501 C 2 C -8.6577 50.6642 41.2184 C 3 C -9.3855 50.4865 40.0634 C 4 C -8.8319 51.9911 41.6166 C 5 N -9.6613 52.5650 40.7360 N 6 C -10.0000 51.6756 39.8303 C 7 O -10.7488 51.9643 38.9041 O 8 N -10.1845 49.2166 38.2303 N 9 C -10.1713 48.2447 37.2788 C 10 C -10.2415 46.3705 35.1086 C 11 C -11.2207 47.3810 35.2272 C 12 C -11.1793 48.3111 36.2839 C 13 C -9.2152 47.2024 37.1812 C 14 C -9.2483 46.2864 36.1093 C 15 O -11.5665 45.4393 32.9066 O 16 S -10.2167 45.2865 33.7456 S 17 O -9.0601 45.7484 32.7409 O 18 C -7.3680 51.6663 43.5150 C 19 C -9.4096 49.3620 39.3143 C 20 N -9.9241 43.6843 34.1745 N 21 C -7.2059 50.3133 43.1445 C 22 C -7.8465 49.8066 41.9929 C 23 C -10.6403 42.6043 33.7992 C 24 C -12.2042 41.2462 32.8007 C 25 C -11.5200 40.2492 33.4916 C 26 S -10.2494 41.0198 34.3507 S 27 N -11.7001 42.5106 32.9681 N 28 H -8.3080 53.4969 43.0075 H 29 H -9.9667 53.4895 40.7666 H 30 H -10.8589 49.9033 38.1001 H 31 H -11.9728 47.4584 34.5410 H 32 H -11.8874 49.0496 36.3190 H 33 H -8.4648 47.1217 37.8661 H 34 H -8.5327 45.5635 36.0626 H 35 H -6.8872 52.0292 44.3429 H 36 H -8.8488 48.5942 39.5990 H 37 H -9.1656 43.5225 34.7536 H 38 H -6.6176 49.6992 43.7110 H 39 H -7.7212 48.8275 41.7346 H 40 H -13.0076 41.0588 32.2088 H 41 H -11.7350 39.2508 33.4885 H @BOND 1 1 4 2 2 1 18 1 3 2 3 1 4 2 4 1 5 2 22 2 6 3 6 1 7 3 19 2 8 4 5 1 9 5 6 1 10 6 7 2 11 8 9 1 12 8 19 1 13 9 12 2 14 9 13 1 15 10 11 2 16 10 14 1 17 10 16 1 18 11 12 1 19 13 14 2 20 15 16 2 21 16 17 2 22 16 20 1 23 18 21 2 24 20 23 1 25 21 22 1 26 23 26 1 27 23 27 2 28 24 25 2 29 24 27 1 30 25 26 1 31 1 28 1 32 5 29 1 33 8 30 1 34 11 31 1 35 12 32 1 36 13 33 1 37 14 34 1 38 18 35 1 39 19 36 1 40 20 37 1 41 21 38 1 42 22 39 1 43 24 40 1 44 25 41 1 @PROPERTY_DATA Total_Score | 8.0677 Crash | -0.5347 Polar | 3.8746 FragIndex | 1 FragRMSD | 0.664 @MOLECULE BindingDB_7765 41 43 0 0 0 SMALL NO_CHARGES @ATOM 1 C -8.1134 52.4465 42.7385 C 2 C -8.7155 50.6386 41.2062 C 3 C -9.4735 50.5199 40.0667 C 4 C -8.8137 51.9688 41.6218 C 5 N -9.6238 52.5979 40.7726 N 6 C -10.0256 51.7454 39.8553 C 7 O -10.7497 52.0791 38.9287 O 8 N -10.3025 49.3291 38.1997 N 9 C -10.1938 48.4266 37.1882 C 10 C -10.1514 46.5199 35.0797 C 11 C -11.2304 47.4192 35.2077 C 12 C -11.2475 48.3617 36.2494 C 13 C -9.0979 47.5409 37.0356 C 14 C -9.0705 46.6047 35.9795 C 15 O -11.4992 45.2382 32.9778 O 16 S -10.1485 45.3173 33.8197 S 17 O -9.0342 45.8492 32.8170 O 18 C -7.3087 51.5464 43.4633 C 19 C -9.5404 49.4191 39.2856 C 20 N -9.6264 43.7919 34.3002 N 21 C -7.2168 50.1940 43.0674 C 22 C -7.9202 49.7329 41.9346 C 23 C -9.8010 43.2397 35.5196 C 24 N -9.2052 42.0602 35.7595 N 25 N -10.5153 43.8002 36.5165 N 26 H -8.1763 53.4297 43.0072 H 27 H -9.8654 53.5374 40.8206 H 28 H -11.0581 49.9451 38.1303 H 29 H -12.0166 47.3857 34.5481 H 30 H -12.0494 48.9939 36.3299 H 31 H -8.3106 47.5772 37.6851 H 32 H -8.2628 45.9798 35.8896 H 33 H -6.7883 51.8770 44.2804 H 34 H -9.0255 48.6096 39.5511 H 35 H -9.1106 43.2880 33.6479 H 36 H -6.6358 49.5452 43.6010 H 37 H -7.8474 48.7538 41.6491 H 38 H -9.2930 41.6401 36.6300 H 39 H -10.5521 43.3758 37.3887 H 40 H -10.9842 44.6353 36.3712 H 41 H -8.6769 41.6326 35.0632 H @BOND 1 1 4 2 2 1 18 1 3 2 3 1 4 2 4 1 5 2 22 2 6 3 6 1 7 3 19 2 8 4 5 1 9 5 6 1 10 6 7 2 11 8 9 1 12 8 19 1 13 9 12 2 14 9 13 1 15 10 11 2 16 10 14 1 17 10 16 1 18 11 12 1 19 13 14 2 20 15 16 2 21 16 17 2 22 16 20 1 23 18 21 2 24 20 23 1 25 21 22 1 26 23 24 2 27 23 25 1 28 1 26 1 29 5 27 1 30 8 28 1 31 11 29 1 32 12 30 1 33 13 31 1 34 14 32 1 35 18 33 1 36 19 34 1 37 20 35 1 38 21 36 1 39 22 37 1 40 24 38 1 41 25 39 1 42 25 40 1 43 24 41 1 @PROPERTY_DATA Total_Score | 8.6894 Crash | -0.6706 Polar | 4.2134 FragIndex | 1 FragRMSD | 0.655 @MOLECULE BindingDB_91781 49 51 0 0 0 SMALL NO_CHARGES @ATOM 1 S -10.5717 45.2894 33.7181 S 2 O -9.2554 45.9078 33.0629 O 3 O -10.6503 44.5392 35.1242 O 4 N -9.4521 44.0219 33.7163 N 5 C -9.8240 42.6400 33.8096 C 6 C -8.7260 41.6557 33.3032 C 7 N -7.4194 41.6237 34.0342 N 8 C -6.2356 42.2007 33.3343 C 9 C -7.4166 41.7257 35.5201 C 10 C -10.2830 46.5576 34.9230 C 11 C -11.3760 47.3947 35.2389 C 12 C -11.2936 48.3342 36.2821 C 13 C -10.1175 48.4659 37.0541 C 14 N -10.1702 49.3310 38.1022 N 15 C -9.3146 49.4697 39.1210 C 16 C -9.2956 50.5533 39.9277 C 17 C -8.5652 50.6789 41.0944 C 18 C -8.8096 51.9625 41.5877 C 19 N -9.6589 52.5628 40.7500 N 20 C -9.9631 51.7282 39.7816 C 21 O -10.6968 52.0581 38.8565 O 22 C -8.2189 52.4257 42.7714 C 23 C -7.3716 51.5575 43.4896 C 24 C -7.1295 50.2491 43.0182 C 25 C -7.7193 49.8054 41.8145 C 26 C -8.9926 47.6809 36.6990 C 27 C -9.0686 46.7531 35.6458 C 28 H -8.5246 44.2488 33.8943 H 29 H -10.7336 42.4560 33.2346 H 30 H -10.0503 42.4061 34.8506 H 31 H -8.5494 41.8588 32.2430 H 32 H -9.1401 40.6391 33.3583 H 33 H -5.3124 42.0057 33.8884 H 34 H -6.3510 43.2749 33.2004 H 35 H -6.1290 41.7372 32.3437 H 36 H -8.2413 41.1391 35.9447 H 37 H -6.4763 41.3240 35.9151 H 38 H -7.5224 42.7714 35.8315 H 39 H -12.2649 47.2980 34.7376 H 40 H -12.1211 48.8932 36.5071 H 41 H -10.9729 49.8669 38.1516 H 42 H -8.7088 48.7151 39.3440 H 43 H -9.9972 53.4712 40.8388 H 44 H -8.3876 53.3750 43.0993 H 45 H -6.9392 51.8720 44.3620 H 46 H -6.5259 49.6198 43.5538 H 47 H -7.5398 48.8555 41.4809 H 48 H -8.1150 47.7646 37.2095 H 49 H -8.2495 46.1875 35.4248 H @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 7 9 1 9 1 10 1 10 10 11 ar 11 11 12 ar 12 12 13 ar 13 13 14 1 14 14 15 1 15 15 16 2 16 16 17 1 17 17 18 ar 18 18 19 1 19 19 20 1 20 16 20 1 21 20 21 2 22 18 22 ar 23 22 23 ar 24 23 24 ar 25 24 25 ar 26 17 25 ar 27 13 26 ar 28 26 27 ar 29 10 27 ar 30 4 28 1 31 5 29 1 32 5 30 1 33 6 31 1 34 6 32 1 35 8 33 1 36 8 34 1 37 8 35 1 38 9 36 1 39 9 37 1 40 9 38 1 41 11 39 1 42 12 40 1 43 14 41 1 44 15 42 1 45 19 43 1 46 22 44 1 47 23 45 1 48 24 46 1 49 25 47 1 50 26 48 1 51 27 49 1 @PROPERTY_DATA Total_Score | 9.0000 Crash | -1.1320 Polar | 3.2998 FragIndex | 1 FragRMSD | 0.843