@MOLECULE BindingDB_17636 29 30 0 0 0 SMALL NO_CHARGES @ATOM 1 C 25.0903 -25.5826 65.6474 C 2 C 25.1956 -24.2059 65.3961 C 3 C 25.4820 -23.7250 64.0968 C 4 C 25.6821 -24.6716 63.0608 C 5 C 25.5083 -26.0556 63.2831 C 6 C 25.2247 -26.5022 64.5939 C 7 N 25.5894 -26.8781 62.2038 N 8 C 25.0852 -28.1426 62.0626 C 9 C 23.7436 -28.3875 62.4439 C 10 C 23.1218 -29.6083 62.1466 C 11 C 23.8201 -30.5906 61.4314 C 12 C 25.1524 -30.3661 61.0449 C 13 C 25.8075 -29.1497 61.3607 C 14 C 27.1757 -28.9926 61.0194 C 15 O 28.0036 -28.2699 61.8064 O 16 O 27.7628 -29.7539 60.0673 O 17 C 25.4948 -22.2557 63.8518 C 18 F 25.8905 -21.8897 62.5867 F 19 F 24.2290 -21.7558 64.0371 F 20 F 26.3346 -21.6260 64.7373 F 21 H 24.9041 -25.9116 66.5970 H 22 H 25.0595 -23.5521 66.1720 H 23 H 25.8808 -24.3485 62.1110 H 24 H 25.1321 -27.4996 64.7970 H 25 H 25.9533 -26.4847 61.3945 H 26 H 23.1930 -27.6620 62.9098 H 27 H 22.1566 -29.7730 62.4371 H 28 H 23.3601 -31.4714 61.2000 H 29 H 25.6420 -31.1142 60.5464 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 17 1 6 4 5 1 7 5 6 2 8 5 7 1 9 7 8 1 10 8 9 2 11 8 13 1 12 9 10 1 13 10 11 2 14 11 12 1 15 12 13 2 16 13 14 1 17 14 15 2 18 14 16 1 19 17 18 1 20 17 19 1 21 17 20 1 22 1 21 1 23 2 22 1 24 4 23 1 25 6 24 1 26 7 25 1 27 9 26 1 28 10 27 1 29 11 28 1 30 12 29 1 @PROPERTY_DATA Total_Score | 4.7719 Crash | -0.7693 Polar | 2.5712 FragIndex | 1 FragRMSD | 0.424 @MOLECULE BindingDB_50337278 26 27 0 0 0 SMALL NO_CHARGES @ATOM 1 C 25.1790 -25.6050 65.6447 C 2 C 25.3515 -24.2262 65.4351 C 3 C 25.8301 -23.7586 64.2039 C 4 C 26.0969 -24.6694 63.1692 C 5 C 25.8425 -26.0489 63.3342 C 6 C 25.4188 -26.5221 64.6021 C 7 N 25.9915 -26.8095 62.2221 N 8 C 25.2898 -27.9389 61.9370 C 9 C 23.9126 -27.9082 62.2447 C 10 C 23.0754 -28.9654 61.8598 C 11 C 23.6014 -30.0451 61.1352 C 12 C 24.9662 -30.0818 60.8050 C 13 C 25.8308 -29.0312 61.2055 C 14 C 27.2171 -29.1077 60.9401 C 15 O 27.7368 -30.0555 60.1275 O 16 O 28.0372 -28.5552 61.8565 O 17 H 24.8792 -25.9376 66.5622 H 18 H 25.1389 -23.5609 66.1793 H 19 H 25.9752 -22.7555 64.0579 H 20 H 26.4328 -24.3069 62.2720 H 21 H 25.3225 -27.5340 64.7916 H 22 H 26.3528 -26.3497 61.4495 H 23 H 23.5069 -27.1141 62.7454 H 24 H 22.0850 -28.9448 62.0999 H 25 H 22.9871 -30.8055 60.8436 H 26 H 25.3226 -30.8926 60.2897 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 4 5 1 6 5 6 2 7 5 7 1 8 7 8 1 9 8 9 2 10 8 13 1 11 9 10 1 12 10 11 2 13 11 12 1 14 12 13 2 15 13 14 1 16 14 15 1 17 14 16 2 18 1 17 1 19 2 18 1 20 3 19 1 21 4 20 1 22 6 21 1 23 7 22 1 24 9 23 1 25 10 24 1 26 11 25 1 27 12 26 1 @PROPERTY_DATA Total_Score | 4.9503 Crash | -0.4700 Polar | 2.6354 FragIndex | 1 FragRMSD | 0.294 @MOLECULE BindingDB_50337279 26 27 0 0 0 SMALL NO_CHARGES @ATOM 1 C 24.9501 -23.6260 63.9812 C 2 C 25.8377 -24.1241 64.9638 C 3 C 25.9998 -25.5095 65.1556 C 4 C 25.2950 -26.4202 64.3474 C 5 C 24.4078 -25.9372 63.3589 C 6 C 24.1922 -24.5512 63.2250 C 7 N 23.8018 -26.7626 62.4720 N 8 C 24.2592 -27.9862 62.0871 C 9 C 23.3527 -29.0605 61.9736 C 10 C 23.8035 -30.3213 61.5448 C 11 C 25.1521 -30.5032 61.1910 C 12 C 26.0563 -29.4283 61.2850 C 13 C 25.6230 -28.1748 61.7490 C 14 C 24.8711 -22.2395 63.7098 C 15 O 25.9084 -21.4170 63.9912 O 16 O 23.8381 -21.7053 63.0167 O 17 H 26.3810 -23.4826 65.5458 H 18 H 26.6580 -25.8493 65.8577 H 19 H 25.4477 -27.4457 64.4172 H 20 H 23.5555 -24.2177 62.4952 H 21 H 23.0504 -26.4007 61.9800 H 22 H 22.3684 -28.9392 62.2250 H 23 H 23.1492 -31.1051 61.4816 H 24 H 25.4827 -31.4171 60.8735 H 25 H 27.0364 -29.5532 61.0280 H 26 H 26.3040 -27.3972 61.8918 H @BOND 1 1 2 2 2 1 6 1 3 1 14 1 4 2 3 1 5 3 4 2 6 4 5 1 7 5 6 2 8 5 7 1 9 7 8 1 10 8 9 2 11 8 13 1 12 9 10 1 13 10 11 2 14 11 12 1 15 12 13 2 16 14 15 2 17 14 16 1 18 2 17 1 19 3 18 1 20 4 19 1 21 6 20 1 22 7 21 1 23 9 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 13 26 1 @PROPERTY_DATA Total_Score | 2.4547 Crash | -0.5622 Polar | 0.0000 FragIndex | 1 FragRMSD | 1.253 @MOLECULE BindingDB_50337280 26 27 0 0 0 SMALL NO_CHARGES @ATOM 1 C 25.6165 -23.9419 63.0873 C 2 C 25.7036 -23.5283 64.4355 C 3 C 25.6139 -24.5141 65.4446 C 4 C 25.4511 -25.8704 65.1152 C 5 C 25.3753 -26.2862 63.7708 C 6 C 25.4580 -25.3021 62.7578 C 7 N 25.1526 -27.6109 63.5766 N 8 C 25.0021 -28.3194 62.4235 C 9 C 23.8172 -29.0707 62.2741 C 10 C 23.6217 -29.8851 61.1440 C 11 C 24.6158 -29.9673 60.1564 C 12 C 25.8092 -29.2405 60.3045 C 13 C 26.0054 -28.4266 61.4363 C 14 C 25.8930 -22.1655 64.7719 C 15 O 25.6975 -21.1646 63.8811 O 16 O 26.5026 -21.8326 65.9226 O 17 H 25.6794 -23.2585 62.3282 H 18 H 25.6432 -24.2551 66.4331 H 19 H 25.3764 -26.5549 65.8725 H 20 H 25.3823 -25.5617 61.7729 H 21 H 24.9688 -28.1098 64.3886 H 22 H 23.0840 -29.0298 62.9876 H 23 H 22.7643 -30.4293 61.0470 H 24 H 24.4769 -30.5607 59.3359 H 25 H 26.5378 -29.3081 59.5921 H 26 H 26.8892 -27.9272 61.5483 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 2 14 1 5 3 4 2 6 4 5 1 7 5 6 2 8 5 7 1 9 7 8 1 10 8 9 2 11 8 13 1 12 9 10 1 13 10 11 2 14 11 12 1 15 12 13 2 16 14 15 1 17 14 16 2 18 1 17 1 19 3 18 1 20 4 19 1 21 6 20 1 22 7 21 1 23 9 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 13 26 1 @PROPERTY_DATA Total_Score | 1.5028 Crash | -0.9002 Polar | 0.0003 FragIndex | 1 FragRMSD | 0.987 @MOLECULE BindingDB_50337281 28 29 0 0 0 SMALL NO_CHARGES @ATOM 1 C 25.4790 -22.9714 64.0147 C 2 C 25.4520 -23.4661 65.3406 C 3 C 25.3740 -24.8474 65.5918 C 4 C 25.2969 -25.7548 64.5206 C 5 C 25.3123 -25.2858 63.1845 C 6 C 25.4265 -23.9013 62.9505 C 7 N 25.2134 -26.0733 62.0846 N 8 C 24.9523 -27.3971 62.0577 C 9 C 23.6492 -27.8721 62.3092 C 10 C 23.3830 -29.2496 62.2730 C 11 C 24.4165 -30.1851 62.0138 C 12 C 25.7108 -29.6813 61.7214 C 13 C 25.9773 -28.3036 61.7358 C 14 C 25.5480 -21.5780 63.7472 C 15 O 25.7341 -20.6677 64.7291 O 16 O 25.4031 -21.0799 62.4982 O 17 N 24.1783 -31.5215 62.0831 N 18 O 25.0694 -32.3316 62.0541 O 19 O 22.9864 -32.0081 62.3070 O 20 H 25.4926 -22.8265 66.1351 H 21 H 25.3694 -25.1938 66.5527 H 22 H 25.2329 -26.7579 64.7251 H 23 H 25.4475 -23.5677 61.9822 H 24 H 25.2948 -25.6382 61.2231 H 25 H 22.8922 -27.2162 62.5245 H 26 H 22.4314 -29.5654 62.4801 H 27 H 26.4831 -30.3203 61.5072 H 28 H 26.9209 -27.9688 61.5423 H @BOND 1 1 2 2 2 1 6 1 3 1 14 1 4 2 3 1 5 3 4 2 6 4 5 1 7 5 6 2 8 5 7 1 9 7 8 1 10 8 9 2 11 8 13 1 12 9 10 1 13 10 11 2 14 11 12 1 15 11 17 am 16 12 13 2 17 14 15 2 18 14 16 1 19 17 18 2 20 17 19 1 21 2 20 1 22 3 21 1 23 4 22 1 24 6 23 1 25 7 24 1 26 9 25 1 27 10 26 1 28 12 27 1 29 13 28 1 @PROPERTY_DATA Total_Score | 1.6201 Crash | -1.1327 Polar | 0.9052 FragIndex | 1 FragRMSD | 0.987 @MOLECULE BindingDB_50337282 31 32 0 0 0 SMALL NO_CHARGES @ATOM 1 C 25.9150 -29.4247 61.1016 C 2 C 25.0520 -30.5327 60.9208 C 3 C 23.7571 -30.5330 61.4687 C 4 C 23.3069 -29.4321 62.2047 C 5 C 24.1459 -28.3193 62.4098 C 6 C 25.4465 -28.3243 61.8554 C 7 N 23.6142 -27.2972 63.1178 N 8 C 24.2137 -26.1390 63.4573 C 9 C 23.7916 -24.9421 62.8517 C 10 C 24.3251 -23.7173 63.2588 C 11 C 25.2936 -23.6376 64.2996 C 12 C 25.6757 -24.8597 64.9221 C 13 C 25.1512 -26.0957 64.5098 C 14 C 27.2316 -29.4296 60.5766 C 15 O 28.0551 -28.3646 60.6991 O 16 O 27.7057 -30.4693 59.8547 O 17 C 25.8490 -22.4007 64.6786 C 18 O 26.6389 -22.3457 65.6114 O 19 C 25.5808 -21.1350 64.0128 C 20 H 25.3625 -31.3586 60.4057 H 21 H 23.1483 -31.3450 61.3451 H 22 H 22.3627 -29.4542 62.6008 H 23 H 26.0467 -27.5084 62.0059 H 24 H 22.6765 -27.3784 63.3540 H 25 H 23.0842 -24.9588 62.1114 H 26 H 23.9893 -22.8796 62.7832 H 27 H 26.3476 -24.8640 65.6932 H 28 H 25.4140 -26.9602 64.9935 H 29 H 25.8651 -21.1939 62.9605 H 30 H 26.1390 -20.3100 64.4624 H 31 H 24.5210 -20.8933 64.0920 H @BOND 1 1 2 2 2 1 6 1 3 1 14 1 4 2 3 1 5 3 4 2 6 4 5 1 7 5 6 2 8 5 7 1 9 7 8 1 10 8 9 2 11 8 13 1 12 9 10 1 13 10 11 2 14 11 12 1 15 11 17 1 16 12 13 2 17 14 15 2 18 14 16 1 19 17 18 2 20 17 19 1 21 2 20 1 22 3 21 1 23 4 22 1 24 6 23 1 25 7 24 1 26 9 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 19 29 1 31 19 30 1 32 19 31 1 @PROPERTY_DATA Total_Score | 3.7485 Crash | -1.1740 Polar | 0.6616 FragIndex | 1 FragRMSD | 1.458 @MOLECULE BindingDB_50337283 29 30 0 0 0 SMALL NO_CHARGES @ATOM 1 C 23.7427 -30.0273 61.9990 C 2 C 24.1449 -30.6392 60.7892 C 3 C 25.1661 -30.0818 60.0023 C 4 C 25.8002 -28.8975 60.4108 C 5 C 25.4164 -28.2472 61.6018 C 6 C 24.3686 -28.8131 62.3730 C 7 N 26.0692 -27.0915 61.8928 N 8 C 25.8520 -26.2594 62.9441 C 9 C 25.9768 -26.6788 64.2866 C 10 C 25.6622 -25.7967 65.3348 C 11 C 25.2329 -24.4767 65.0639 C 12 C 25.1792 -24.0473 63.7162 C 13 C 25.4974 -24.9255 62.6677 C 14 C 22.7632 -30.6392 62.8246 C 15 O 22.2831 -30.0307 63.9327 O 16 O 22.3808 -31.9237 62.6285 O 17 C 24.8025 -23.5481 66.1375 C 18 F 25.5508 -22.3964 66.0738 F 19 F 23.4750 -23.2433 65.9513 F 20 F 24.9185 -24.0481 67.4145 F 21 H 23.6974 -31.4978 60.4664 H 22 H 25.4497 -30.5394 59.1324 H 23 H 26.5428 -28.5081 59.8230 H 24 H 24.0599 -28.3384 63.2225 H 25 H 26.6652 -26.7558 61.2029 H 26 H 26.2753 -27.6331 64.5052 H 27 H 25.7244 -26.1365 66.2950 H 28 H 24.8798 -23.0961 63.4871 H 29 H 25.4174 -24.6003 61.7002 H @BOND 1 1 2 2 2 1 6 1 3 1 14 1 4 2 3 1 5 3 4 2 6 4 5 1 7 5 6 2 8 5 7 1 9 7 8 1 10 8 9 2 11 8 13 1 12 9 10 1 13 10 11 2 14 11 12 1 15 11 17 1 16 12 13 2 17 14 15 2 18 14 16 1 19 17 18 1 20 17 19 1 21 17 20 1 22 2 21 1 23 3 22 1 24 4 23 1 25 6 24 1 26 7 25 1 27 9 26 1 28 10 27 1 29 12 28 1 30 13 29 1 @PROPERTY_DATA Total_Score | 3.1044 Crash | -1.8314 Polar | 1.4251 FragIndex | 1 FragRMSD | 0.693 @MOLECULE BindingDB_50337284 26 27 0 0 0 SMALL NO_CHARGES @ATOM 1 C 26.0427 -29.2885 61.2084 C 2 C 25.1027 -30.2271 60.7123 C 3 C 23.7411 -30.1154 61.0273 C 4 C 23.2936 -29.0551 61.8322 C 5 C 24.2047 -28.1056 62.3411 C 6 C 25.5738 -28.2450 62.0367 C 7 N 23.6917 -27.0793 63.0572 N 8 C 24.3665 -26.0322 63.5911 C 9 C 25.1990 -26.1903 64.7207 C 10 C 25.7882 -25.0602 65.3249 C 11 C 25.5625 -23.7749 64.7888 C 12 C 24.7435 -23.6247 63.6504 C 13 C 24.1404 -24.7484 63.0599 C 14 C 27.4242 -29.3806 60.9031 C 15 O 28.3544 -28.6128 61.5308 O 16 O 27.8708 -30.1923 59.9075 O 17 Cl 26.2245 -22.3897 65.4922 Cl 18 H 25.4068 -31.0109 60.1278 H 19 H 23.0749 -30.7958 60.6744 H 20 H 22.2931 -28.9737 62.0389 H 21 H 26.2399 -27.5490 62.3951 H 22 H 22.7204 -27.0297 63.1008 H 23 H 25.3471 -27.1166 65.1265 H 24 H 26.3686 -25.1772 66.1541 H 25 H 24.5689 -22.6906 63.2592 H 26 H 23.5259 -24.6214 62.2524 H @BOND 1 1 2 2 2 1 6 1 3 1 14 1 4 2 3 1 5 3 4 2 6 4 5 1 7 5 6 2 8 5 7 1 9 7 8 1 10 8 9 2 11 8 13 1 12 9 10 1 13 10 11 2 14 11 12 1 15 11 17 1 16 12 13 2 17 14 15 2 18 14 16 1 19 2 18 1 20 3 19 1 21 4 20 1 22 6 21 1 23 7 22 1 24 9 23 1 25 10 24 1 26 12 25 1 27 13 26 1 @PROPERTY_DATA Total_Score | 3.7397 Crash | -1.6096 Polar | 2.1103 FragIndex | 1 FragRMSD | 1.323 @MOLECULE BindingDB_50337285 26 27 0 0 0 SMALL NO_CHARGES @ATOM 1 C 26.0828 -29.2698 61.1601 C 2 C 25.2069 -30.3252 60.8179 C 3 C 23.8538 -30.2950 61.2087 C 4 C 23.3600 -29.2078 61.9438 C 5 C 24.2117 -28.1523 62.3158 C 6 C 25.5690 -28.1915 61.9181 C 7 N 23.6573 -27.1524 63.0412 N 8 C 24.2992 -26.0863 63.5706 C 9 C 24.9994 -26.2023 64.7906 C 10 C 25.5745 -25.0580 65.3773 C 11 C 25.4700 -23.8114 64.7297 C 12 C 24.7995 -23.7075 63.4998 C 13 C 24.2060 -24.8385 62.9218 C 14 C 27.4488 -29.2832 60.7788 C 15 O 27.9399 -30.2324 59.9543 O 16 O 28.3049 -28.2900 61.1318 O 17 Br 26.1660 -22.2656 65.4930 Br 18 H 25.5429 -31.1421 60.3012 H 19 H 23.2301 -31.0705 60.9664 H 20 H 22.3699 -29.1977 62.2102 H 21 H 26.1795 -27.4149 62.1794 H 22 H 22.7060 -27.2155 63.2192 H 23 H 25.0594 -27.1009 65.2704 H 24 H 26.0406 -25.1328 66.2801 H 25 H 24.7122 -22.7959 63.0393 H 26 H 23.6868 -24.7495 62.0456 H @BOND 1 1 2 2 2 1 6 1 3 1 14 1 4 2 3 1 5 3 4 2 6 4 5 1 7 5 6 2 8 5 7 1 9 7 8 1 10 8 9 2 11 8 13 1 12 9 10 1 13 10 11 2 14 11 12 1 15 11 17 1 16 12 13 2 17 14 15 2 18 14 16 1 19 2 18 1 20 3 19 1 21 4 20 1 22 6 21 1 23 7 22 1 24 9 23 1 25 10 24 1 26 12 25 1 27 13 26 1 @PROPERTY_DATA Total_Score | 2.2437 Crash | -2.0356 Polar | 1.2661 FragIndex | 1 FragRMSD | 1.344 @MOLECULE BindingDB_50337286 38 39 0 0 0 SMALL NO_CHARGES @ATOM 1 C 23.6604 -29.7853 62.5596 C 2 C 24.2725 -30.9221 61.9831 C 3 C 25.5562 -30.8347 61.4186 C 4 C 26.2490 -29.6175 61.4203 C 5 C 25.6732 -28.4669 62.0009 C 6 C 24.3719 -28.5620 62.5463 C 7 N 26.4105 -27.3284 61.9609 N 8 C 26.0847 -26.1245 62.4853 C 9 C 26.0427 -25.8774 63.8697 C 10 C 25.7099 -24.5984 64.3530 C 11 C 25.4526 -23.5037 63.4701 C 12 C 25.4612 -23.8057 62.0844 C 13 C 25.7909 -25.0773 61.5975 C 14 C 22.3989 -29.8852 63.1961 C 15 O 21.7770 -28.8066 63.7243 O 16 O 21.7992 -31.0810 63.4015 O 17 C 25.0969 -22.1102 63.9785 C 18 C 25.8816 -21.7849 65.3033 C 19 C 25.4287 -20.9272 62.9866 C 20 C 23.5556 -22.0971 64.2168 C 21 H 23.8063 -31.8318 61.9921 H 22 H 25.9992 -31.6690 61.0270 H 23 H 27.1854 -29.5797 61.0143 H 24 H 23.9364 -27.7251 62.9413 H 25 H 27.1982 -27.3429 61.3917 H 26 H 26.2691 -26.6248 64.5344 H 27 H 25.6628 -24.4750 65.3679 H 28 H 25.2004 -23.1075 61.3912 H 29 H 25.7803 -25.2464 60.5908 H 30 H 25.5259 -22.3639 66.1559 H 31 H 25.7980 -20.7296 65.5817 H 32 H 26.9429 -22.0065 65.1759 H 33 H 26.4785 -20.9725 62.6855 H 34 H 25.2585 -19.9427 63.4483 H 35 H 24.8095 -20.9505 62.0858 H 36 H 23.0144 -22.3294 63.2919 H 37 H 23.2235 -21.1163 64.5566 H 38 H 23.2773 -22.8404 64.9678 H @BOND 1 1 2 2 2 1 6 1 3 1 14 1 4 2 3 1 5 3 4 2 6 4 5 1 7 5 6 2 8 5 7 1 9 7 8 1 10 8 9 2 11 8 13 1 12 9 10 1 13 10 11 2 14 11 12 1 15 11 17 1 16 12 13 2 17 14 15 2 18 14 16 1 19 17 18 1 20 17 19 1 21 17 20 1 22 2 21 1 23 3 22 1 24 4 23 1 25 6 24 1 26 7 25 1 27 9 26 1 28 10 27 1 29 12 28 1 30 13 29 1 31 18 30 1 32 18 31 1 33 18 32 1 34 19 33 1 35 19 34 1 36 19 35 1 37 20 36 1 38 20 37 1 39 20 38 1 @PROPERTY_DATA Total_Score | 1.5229 Crash | -3.9780 Polar | 0.0049 FragIndex | 1 FragRMSD | 1.357 @MOLECULE BindingDB_50337287 30 31 0 0 0 SMALL NO_CHARGES @ATOM 1 C 25.5661 -23.5790 64.1494 C 2 C 25.4105 -24.0619 65.4696 C 3 C 25.2804 -25.4376 65.7220 C 4 C 25.2700 -26.3505 64.6546 C 5 C 25.4079 -25.8997 63.3190 C 6 C 25.5899 -24.5181 63.0890 C 7 N 25.3734 -26.7120 62.2285 N 8 C 24.9002 -27.9880 62.1587 C 9 C 25.6782 -28.9913 61.5461 C 10 C 25.1954 -30.3116 61.4527 C 11 C 23.9192 -30.6384 61.9526 C 12 C 23.1072 -29.6225 62.4874 C 13 C 23.5949 -28.3098 62.5924 C 14 C 25.6732 -22.1882 63.8968 C 15 O 25.5829 -21.6818 62.6462 O 16 O 25.8972 -21.2961 64.8885 O 17 O 23.4601 -31.9271 61.9270 O 18 C 23.8350 -32.6748 63.0965 C 19 H 25.3807 -23.4170 66.2632 H 20 H 25.1826 -25.7723 66.6832 H 21 H 25.1788 -27.3472 64.8642 H 22 H 25.7020 -24.1903 62.1250 H 23 H 25.6570 -26.3192 61.3871 H 24 H 26.6124 -28.7727 61.1905 H 25 H 25.7829 -31.0402 61.0390 H 26 H 22.1691 -29.8431 62.8288 H 27 H 22.9866 -27.5864 62.9841 H 28 H 24.9203 -32.7898 63.1512 H 29 H 23.3930 -33.6688 63.0261 H 30 H 23.4661 -32.2064 64.0131 H @BOND 1 1 2 2 2 1 6 1 3 1 14 1 4 2 3 1 5 3 4 2 6 4 5 1 7 5 6 2 8 5 7 1 9 7 8 1 10 8 9 2 11 8 13 1 12 9 10 1 13 10 11 2 14 11 12 1 15 11 17 1 16 12 13 2 17 14 15 2 18 14 16 1 19 17 18 1 20 2 19 1 21 3 20 1 22 4 21 1 23 6 22 1 24 7 23 1 25 9 24 1 26 10 25 1 27 12 26 1 28 13 27 1 29 18 28 1 30 18 29 1 31 18 30 1 @PROPERTY_DATA Total_Score | 3.5648 Crash | -1.0178 Polar | 0.8232 FragIndex | 1 FragRMSD | 0.638 @MOLECULE BindingDB_50337288 29 30 0 0 0 SMALL NO_CHARGES @ATOM 1 C 24.4267 -24.3172 63.7891 C 2 C 24.8889 -24.0930 65.1082 C 3 C 25.6129 -25.0844 65.7915 C 4 C 25.9185 -26.2970 65.1564 C 5 C 25.4648 -26.5570 63.8509 C 6 C 24.7040 -25.5679 63.1842 C 7 N 25.7695 -27.7742 63.3413 N 8 C 25.3274 -28.2909 62.1730 C 9 C 26.0501 -28.0821 60.9864 C 10 C 25.6169 -28.6740 59.7888 C 11 C 24.4539 -29.4745 59.7528 C 12 C 23.7471 -29.6996 60.9561 C 13 C 24.1842 -29.1132 62.1588 C 14 C 23.6975 -23.3186 63.0941 C 15 O 23.4329 -22.1105 63.6409 O 16 O 23.2241 -23.5276 61.8453 O 17 C 24.0031 -30.0434 58.4628 C 18 H 24.7058 -23.2058 65.5858 H 19 H 25.9213 -24.9256 66.7510 H 20 H 26.4527 -27.0029 65.6653 H 21 H 24.3415 -25.7683 62.2487 H 22 H 26.3078 -28.3658 63.8962 H 23 H 26.9015 -27.5165 60.9956 H 24 H 26.1697 -28.5301 58.9453 H 25 H 22.9120 -30.2905 60.9688 H 26 H 23.6556 -29.2784 63.0215 H 27 H 23.7385 -29.2323 57.7829 H 28 H 23.1325 -30.6913 58.5798 H 29 H 24.8051 -30.6306 58.0134 H @BOND 1 1 2 2 2 1 6 1 3 1 14 1 4 2 3 1 5 3 4 2 6 4 5 1 7 5 6 2 8 5 7 1 9 7 8 1 10 8 9 2 11 8 13 1 12 9 10 1 13 10 11 2 14 11 12 1 15 11 17 1 16 12 13 2 17 14 15 2 18 14 16 1 19 2 18 1 20 3 19 1 21 4 20 1 22 6 21 1 23 7 22 1 24 9 23 1 25 10 24 1 26 12 25 1 27 13 26 1 28 17 27 1 29 17 28 1 30 17 29 1 @PROPERTY_DATA Total_Score | 1.8686 Crash | -1.4159 Polar | 0.0000 FragIndex | 1 FragRMSD | 1.100