@MOLECULE BindingDB_50005862 60 62 0 0 0 SMALL NO_CHARGES @ATOM 1 N 36.1684 55.1036 47.0325 N 2 C 35.9894 56.2980 47.5908 C 3 C 34.8448 57.0457 47.2957 C 4 C 35.2814 54.5400 46.1900 C 5 N 34.1673 55.2355 45.8558 N 6 C 33.9421 56.4837 46.3563 C 7 C 33.4237 62.1193 54.2415 C 8 N 32.9070 61.5715 55.3384 N 9 C 33.3594 63.1957 57.0417 C 10 N 32.0441 60.3696 49.0839 N 11 C 33.3907 61.7565 56.6787 C 12 C 34.5687 58.3120 47.8501 C 13 C 33.3886 58.6456 58.5864 C 14 C 33.0266 61.6896 53.0060 C 15 O 36.9363 56.7303 48.4013 O 16 C 32.3321 60.7644 50.3832 C 17 C 33.0646 60.3806 48.0255 C 18 O 32.2396 63.9421 56.8692 O 19 O 34.3108 62.9816 54.3174 O 20 C 33.4191 59.0446 47.4503 C 21 O 33.6219 58.0645 57.3960 O 22 O 34.4713 63.8175 57.5072 O 23 C 32.8182 57.2157 45.9304 C 24 N 35.4919 53.3095 45.6918 N 25 O 33.2796 57.8502 59.6758 O 26 C 31.7038 61.8483 52.5126 C 27 C 33.9614 61.0119 52.2059 C 28 C 31.3828 61.4220 51.2122 C 29 C 33.6066 60.5314 50.9453 C 30 C 32.5742 60.8970 57.6981 C 31 C 33.4392 60.1160 58.7426 C 32 C 32.5811 58.4953 46.4571 C 33 C 30.7132 59.8468 48.7435 C 34 C 29.9006 60.6645 47.6831 C 35 C 28.9845 59.7402 46.8406 C 36 H 32.2071 60.9010 55.1980 H 37 H 34.4284 61.4150 56.6840 H 38 H 35.1888 58.7222 48.5413 H 39 H 37.2536 55.9525 48.9104 H 40 H 32.7058 61.0465 47.2204 H 41 H 33.9920 60.8765 48.3417 H 42 H 32.1821 56.8292 45.2270 H 43 H 34.8212 52.8864 45.1284 H 44 H 36.3066 52.8257 45.9172 H 45 H 30.9934 62.3018 53.0800 H 46 H 34.8995 60.8479 52.5569 H 47 H 30.4566 61.6556 50.8504 H 48 H 34.3061 59.9854 50.4420 H 49 H 31.8720 61.5477 58.2361 H 50 H 31.9390 60.1846 57.1483 H 51 H 33.0969 60.3768 59.7419 H 52 H 34.4822 60.4159 58.6704 H 53 H 31.7540 59.0095 46.1186 H 54 H 30.8280 58.8289 48.3867 H 55 H 30.0672 59.7356 49.6052 H 56 H 29.2905 61.4268 48.1842 H 57 H 30.5639 61.1939 46.9766 H 58 H 29.5821 58.9714 46.3464 H 59 H 28.4712 60.3191 46.0605 H 60 H 28.2405 59.2606 47.4813 H @BOND 1 1 2 2 2 1 4 1 3 2 3 1 4 2 15 1 5 3 6 1 6 3 12 2 7 4 5 2 8 4 24 1 9 5 6 1 10 6 23 2 11 7 8 am 12 7 14 1 13 7 19 2 14 8 11 1 15 9 11 1 16 9 18 1 17 9 22 2 18 10 16 1 19 10 17 1 20 10 33 1 21 11 30 1 22 12 20 1 23 13 21 1 24 13 25 2 25 13 31 1 26 14 26 2 27 14 27 1 28 16 28 2 29 16 29 1 30 17 20 1 31 20 32 2 32 23 32 1 33 26 28 1 34 27 29 2 35 30 31 1 36 33 34 1 37 34 35 1 38 8 36 1 39 11 37 1 40 12 38 1 41 15 39 1 42 17 40 1 43 17 41 1 44 23 42 1 45 24 43 1 46 24 44 1 47 26 45 1 48 27 46 1 49 28 47 1 50 29 48 1 51 30 49 1 52 30 50 1 53 31 51 1 54 31 52 1 55 32 53 1 56 33 54 1 57 33 55 1 58 34 56 1 59 34 57 1 60 35 58 1 61 35 59 1 62 35 60 1 @PROPERTY_DATA Total_Score | 6.1015 Crash | -2.8350 Polar | 3.4290 FragIndex | 1 FragRMSD | 1.100 @MOLECULE BindingDB_50008294 56 58 0 0 0 SMALL NO_CHARGES @ATOM 1 N 36.8338 56.3859 47.6657 N 2 C 37.5224 57.0403 46.6951 C 3 N 37.1185 58.2766 46.3100 N 4 C 35.7710 56.9118 48.2671 C 5 C 35.3019 58.1780 47.8918 C 6 C 36.0159 58.8588 46.8709 C 7 C 35.5759 60.1204 46.4333 C 8 C 34.4239 60.6998 46.9951 C 9 C 33.6865 60.0361 48.0034 C 10 C 34.1532 58.7791 48.4590 C 11 O 35.2199 56.2454 49.1333 O 12 N 38.5886 56.4658 46.1181 N 13 C 32.4970 60.7224 48.5847 C 14 N 31.6204 59.9083 49.4397 N 15 C 31.6548 60.0125 50.8229 C 16 C 30.7939 58.9037 48.7657 C 17 C 29.9195 59.4222 47.8568 C 18 C 31.7077 61.2605 51.5102 C 19 C 31.7764 61.3586 52.9120 C 20 C 31.7434 60.2027 53.7208 C 21 C 31.6959 58.9491 53.0764 C 22 C 31.6711 58.8654 51.6702 C 23 C 31.7383 60.2779 55.1110 C 24 N 32.7722 60.8042 55.7682 N 25 O 30.7785 59.8058 55.7153 O 26 C 33.0086 60.7291 57.1888 C 27 C 33.8666 59.5313 57.4324 C 28 C 33.5978 62.0583 57.7811 C 29 C 32.6065 63.2491 57.9424 C 30 O 35.0814 59.6088 58.0399 O 31 O 33.3550 58.2826 57.2662 O 32 C 32.4021 64.0630 56.7154 C 33 O 32.5632 63.5161 55.4828 O 34 O 31.9324 65.3318 56.7951 O 35 C 29.1530 59.8596 47.0542 C 36 H 37.6078 58.7373 45.6117 H 37 H 36.0827 60.6188 45.7004 H 38 H 34.1262 61.6234 46.6616 H 39 H 33.6628 58.2918 49.2062 H 40 H 39.0747 56.9307 45.4191 H 41 H 38.8692 55.5773 46.3904 H 42 H 32.9089 61.6004 49.0950 H 43 H 31.8953 61.1319 47.7738 H 44 H 31.4408 58.1954 48.2491 H 45 H 30.1540 58.3261 49.4353 H 46 H 31.6326 62.1412 51.0050 H 47 H 31.7881 62.2927 53.3453 H 48 H 31.7224 58.0751 53.6266 H 49 H 31.7279 57.9284 51.2728 H 50 H 33.5004 61.1471 55.2219 H 51 H 32.0598 60.5299 57.7090 H 52 H 33.9512 61.8329 58.7940 H 53 H 34.4781 62.3586 57.2034 H 54 H 31.6330 62.8804 58.2879 H 55 H 32.9979 63.9143 58.7190 H 56 H 28.5715 60.1927 46.4273 H @BOND 1 1 2 2 2 1 4 1 3 2 3 1 4 2 12 1 5 3 6 1 6 4 5 1 7 4 11 2 8 5 6 2 9 5 10 1 10 6 7 1 11 7 8 2 12 8 9 1 13 9 10 2 14 9 13 1 15 13 14 1 16 14 15 1 17 14 16 1 18 15 18 2 19 15 22 1 20 16 17 1 21 17 35 3 22 18 19 1 23 19 20 2 24 20 21 1 25 20 23 1 26 21 22 2 27 23 24 am 28 23 25 2 29 24 26 1 30 26 27 1 31 26 28 1 32 27 30 2 33 27 31 1 34 28 29 1 35 29 32 1 36 32 33 1 37 32 34 2 38 3 36 1 39 7 37 1 40 8 38 1 41 10 39 1 42 12 40 1 43 12 41 1 44 13 42 1 45 13 43 1 46 16 44 1 47 16 45 1 48 18 46 1 49 19 47 1 50 21 48 1 51 22 49 1 52 24 50 1 53 26 51 1 54 28 52 1 55 28 53 1 56 29 54 1 57 29 55 1 58 35 56 1 @PROPERTY_DATA Total_Score | 8.6936 Crash | -1.1868 Polar | 3.7255 FragIndex | 1 FragRMSD | 0.858 @MOLECULE BindingDB_50017081 57 59 0 0 0 SMALL NO_CHARGES @ATOM 1 C 37.9711 57.3423 46.7868 C 2 N 37.3112 56.6820 47.7696 N 3 N 37.4696 58.5302 46.3534 N 4 C 36.1742 57.1524 48.3453 C 5 C 35.6316 58.3844 47.9090 C 6 C 39.2078 56.7689 46.2130 C 7 C 36.3328 59.0656 46.8778 C 8 C 32.6853 61.1179 54.6969 C 9 N 33.4565 62.1168 55.1101 N 10 C 34.5079 61.5913 57.2373 C 11 N 31.8037 59.9064 49.1729 N 12 C 29.8448 59.3439 47.9054 C 13 C 33.6700 62.5517 56.4763 C 14 C 28.9926 59.7259 47.1615 C 15 C 34.4294 58.9387 48.3766 C 16 C 32.5131 60.8242 53.3326 C 17 C 32.5904 65.8702 56.5394 C 18 O 35.6010 56.4017 49.3178 O 19 C 32.0570 60.1967 50.5160 C 20 C 32.5594 60.5591 48.0968 C 21 O 32.1200 60.4326 55.5410 O 22 C 33.9350 60.0927 47.8585 C 23 C 35.8318 60.2718 46.4005 C 24 O 35.5421 62.0277 58.0058 O 25 O 32.2958 67.1428 56.1676 O 26 F 39.7491 57.5631 45.2328 F 27 F 40.1513 56.6147 47.1965 F 28 F 38.9481 55.5388 45.6625 F 29 C 32.9073 61.7083 52.3041 C 30 C 31.9242 59.6016 52.9275 C 31 C 32.6942 61.3994 50.9474 C 32 C 31.7203 59.2966 51.5680 C 33 C 34.3041 63.9801 56.4719 C 34 C 33.4863 65.0622 55.6962 C 35 C 30.8323 58.8852 48.7388 C 36 O 34.2424 60.2609 57.2645 O 37 C 34.6817 60.7646 46.9003 C 38 O 31.7562 65.2909 57.4349 O 39 H 33.9298 62.6311 54.4366 H 40 H 32.7045 62.6077 56.9863 H 41 H 28.3312 60.0165 46.5882 H 42 H 33.9130 58.4274 49.0536 H 43 H 36.3225 55.8025 49.6098 H 44 H 32.0635 60.4186 47.1266 H 45 H 32.5413 61.6413 48.2504 H 46 H 36.3164 60.7601 45.6820 H 47 H 33.3284 62.6175 52.5318 H 48 H 31.6460 58.9039 53.6212 H 49 H 33.0014 62.0958 50.2711 H 50 H 31.3660 58.3638 51.3696 H 51 H 34.4440 64.3256 57.5033 H 52 H 35.2974 63.9082 56.0193 H 53 H 32.8867 64.5970 54.9081 H 54 H 34.1990 65.7320 55.2026 H 55 H 31.3818 58.0972 48.2067 H 56 H 30.2867 58.4158 49.5585 H 57 H 34.3641 61.6382 46.5477 H @BOND 1 1 2 2 2 1 3 1 3 1 6 1 4 2 4 1 5 3 7 2 6 4 5 2 7 4 18 1 8 5 7 1 9 5 15 1 10 6 26 1 11 6 27 1 12 6 28 1 13 7 23 1 14 8 9 am 15 8 16 1 16 8 21 2 17 9 13 1 18 10 13 1 19 10 24 2 20 10 36 1 21 11 19 1 22 11 20 1 23 11 35 1 24 12 14 3 25 12 35 1 26 13 33 1 27 15 22 2 28 16 29 2 29 16 30 1 30 17 25 2 31 17 34 1 32 17 38 1 33 19 31 2 34 19 32 1 35 20 22 1 36 22 37 1 37 23 37 2 38 29 31 1 39 30 32 2 40 33 34 1 41 9 39 1 42 13 40 1 43 14 41 1 44 15 42 1 45 18 43 1 46 20 44 1 47 20 45 1 48 23 46 1 49 29 47 1 50 30 48 1 51 31 49 1 52 32 50 1 53 33 51 1 54 33 52 1 55 34 53 1 56 34 54 1 57 35 55 1 58 35 56 1 59 37 57 1 @PROPERTY_DATA Total_Score | 4.6579 Crash | -1.1030 Polar | 1.5432 FragIndex | 1 FragRMSD | 1.096 @MOLECULE BindingDB_50023904 54 56 0 0 0 SMALL NO_CHARGES @ATOM 1 N 37.2107 56.4511 47.6741 N 2 C 36.1171 57.0039 48.1866 C 3 C 35.6289 58.2087 47.6706 C 4 C 37.9124 57.0102 46.6559 C 5 N 37.4997 58.1926 46.1428 N 6 C 36.3827 58.8131 46.6256 C 7 C 33.1230 61.9233 54.5309 C 8 N 34.3199 61.8043 55.0987 N 9 C 34.3371 61.5941 57.5780 C 10 N 32.0786 60.3357 49.1575 N 11 C 34.8079 62.3053 56.3602 C 12 C 34.4537 58.8482 48.1318 C 13 C 32.8695 61.4948 53.2227 C 14 C 32.7801 65.3837 55.8521 C 15 O 35.5469 56.3853 49.2201 O 16 C 32.3371 60.6908 50.4684 C 17 C 32.8680 60.8718 48.0545 C 18 O 32.2141 62.4235 55.1815 O 19 C 34.0501 60.0979 47.5956 C 20 O 35.2368 61.0422 58.4341 O 21 C 35.9918 60.0484 46.0907 C 22 N 39.0032 56.3969 46.1744 N 23 O 32.3267 66.6094 56.1897 O 24 C 33.8997 61.0143 52.3694 C 25 C 31.5665 61.5406 52.6663 C 26 C 31.3048 61.1428 51.3469 C 27 C 33.6392 60.6616 51.0338 C 28 C 34.7036 63.8611 56.4811 C 29 C 33.3198 64.4712 56.8764 C 30 O 33.0239 61.3236 57.7925 O 31 C 34.8436 60.6844 46.5797 C 32 O 32.7803 65.0316 54.5442 O 33 C 30.9108 59.5363 48.8097 C 34 H 34.9851 61.3352 54.5722 H 35 H 35.8783 62.0844 56.3226 H 36 H 33.9019 58.4090 48.8697 H 37 H 36.2648 55.8339 49.6000 H 38 H 32.2209 61.0319 47.1883 H 39 H 33.2094 61.8716 48.3287 H 40 H 36.5429 60.4943 45.3534 H 41 H 39.4966 56.7915 45.4423 H 42 H 39.2886 55.5489 46.5521 H 43 H 34.8688 60.9690 52.6843 H 44 H 30.7863 61.8968 53.2278 H 45 H 30.3478 61.2475 51.0140 H 46 H 34.4259 60.3331 50.4710 H 47 H 35.4371 64.1846 57.2343 H 48 H 35.0662 64.2907 55.5362 H 49 H 33.4268 65.0169 57.8180 H 50 H 32.5803 63.6903 57.0530 H 51 H 34.5915 61.5973 46.1910 H 52 H 30.8447 58.6566 49.4588 H 53 H 30.9392 59.1683 47.7821 H 54 H 29.9992 60.1335 48.9243 H @BOND 1 1 2 2 2 1 4 1 3 2 3 1 4 2 15 1 5 3 6 1 6 3 12 2 7 4 5 2 8 4 22 1 9 5 6 1 10 6 21 2 11 7 8 am 12 7 13 1 13 7 18 2 14 11 8 1 15 9 11 1 16 9 20 2 17 9 30 1 18 10 16 1 19 10 17 1 20 10 33 1 21 11 28 1 22 12 19 1 23 13 24 2 24 13 25 1 25 14 23 2 26 14 29 1 27 14 32 1 28 16 26 1 29 16 27 2 30 17 19 1 31 19 31 2 32 21 31 1 33 24 27 1 34 25 26 2 35 28 29 1 36 8 34 1 37 11 35 1 38 12 36 1 39 15 37 1 40 17 38 1 41 17 39 1 42 21 40 1 43 22 41 1 44 22 42 1 45 24 43 1 46 25 44 1 47 26 45 1 48 27 46 1 49 28 47 1 50 28 48 1 51 29 49 1 52 29 50 1 53 31 51 1 54 33 52 1 55 33 53 1 56 33 54 1 @PROPERTY_DATA Total_Score | 2.0676 Crash | -1.3396 Polar | 1.3715 FragIndex | 1 FragRMSD | 0.908 @MOLECULE BindingDB_50028408 56 58 0 0 0 SMALL NO_CHARGES @ATOM 1 N 37.0571 56.5880 47.7530 N 2 C 36.0014 57.0917 48.3731 C 3 C 35.4198 58.2801 47.9235 C 4 C 37.6286 57.1735 46.6727 C 5 N 37.0990 58.3231 46.1920 N 6 C 36.0064 58.8967 46.7866 C 7 C 31.7052 60.1063 55.1169 C 8 N 32.7496 60.5951 55.7738 N 9 C 33.7168 59.5426 57.6570 C 10 N 31.7117 59.8986 49.4665 N 11 C 30.0392 59.4276 47.8402 C 12 C 32.8928 60.6911 57.1974 C 13 C 29.2621 59.8665 47.0433 C 14 C 34.3033 58.8883 48.5396 C 15 C 31.7212 60.0663 53.7328 C 16 O 35.5289 56.4238 49.4176 O 17 C 31.9336 64.1076 57.7699 C 18 C 31.7016 59.9625 50.8527 C 19 C 32.5897 60.7671 48.6797 C 20 O 30.7469 59.6227 55.7029 O 21 C 33.7412 60.0847 48.0227 C 22 O 33.3439 58.2819 57.3428 O 23 C 35.4774 60.1000 46.2874 C 24 N 38.7013 56.6015 46.1009 N 25 O 31.1122 63.5260 58.6723 O 26 C 31.7865 61.2485 52.9691 C 27 C 31.6637 58.8328 53.0568 C 28 C 31.6791 58.7860 51.6509 C 29 C 31.7391 61.1923 51.5621 C 30 C 33.5188 62.0752 57.5493 C 31 C 32.8589 63.3361 56.9144 C 32 C 30.9182 58.9018 48.7407 C 33 O 34.7818 59.6925 58.4777 O 34 C 34.3569 60.6868 46.9007 C 35 O 31.7896 65.4314 57.5362 O 36 H 33.5107 60.8822 55.2394 H 37 H 31.9290 60.6088 57.7077 H 38 H 28.6781 60.2027 46.4198 H 39 H 33.9026 58.4599 49.3792 H 40 H 36.2707 55.8505 49.7027 H 41 H 31.9739 61.2847 47.9362 H 42 H 33.0581 61.5593 49.2643 H 43 H 35.9070 60.5549 45.4803 H 44 H 39.1245 57.0087 45.3295 H 45 H 39.0515 55.7714 46.4604 H 46 H 31.8184 62.1682 53.4227 H 47 H 31.6606 57.9458 53.5728 H 48 H 31.7081 57.8618 51.2273 H 49 H 31.6948 62.0833 51.0689 H 50 H 33.5217 62.1940 58.6350 H 51 H 34.5626 62.0554 57.2203 H 52 H 32.3336 63.0665 55.9950 H 53 H 33.6692 64.0142 56.6361 H 54 H 31.5811 58.2097 48.2048 H 55 H 30.2904 58.2993 49.3935 H 56 H 33.9988 61.5719 46.5313 H @BOND 1 1 2 2 2 1 4 1 3 2 3 1 4 2 16 1 5 3 6 1 6 3 14 2 7 4 5 2 8 4 24 1 9 5 6 1 10 6 23 2 11 7 8 am 12 7 15 1 13 7 20 2 14 12 8 1 15 9 12 1 16 9 22 2 17 9 33 1 18 10 18 1 19 10 19 1 20 10 32 1 21 11 13 3 22 11 32 1 23 12 30 1 24 14 21 1 25 15 26 1 26 15 27 2 27 17 25 2 28 17 31 1 29 17 35 1 30 18 28 2 31 18 29 1 32 19 21 1 33 21 34 2 34 23 34 1 35 26 29 2 36 27 28 1 37 30 31 1 38 8 36 1 39 12 37 1 40 13 38 1 41 14 39 1 42 16 40 1 43 19 41 1 44 19 42 1 45 23 43 1 46 24 44 1 47 24 45 1 48 26 46 1 49 27 47 1 50 28 48 1 51 29 49 1 52 30 50 1 53 30 51 1 54 31 52 1 55 31 53 1 56 32 54 1 57 32 55 1 58 34 56 1 @PROPERTY_DATA Total_Score | 9.0328 Crash | -1.3146 Polar | 4.1870 FragIndex | 1 FragRMSD | 0.646 @MOLECULE BindingDB_50040860 55 58 0 0 0 SMALL NO_CHARGES @ATOM 1 C 35.8173 57.0466 44.9695 C 2 C 35.5619 55.6477 45.1203 C 3 N 36.0994 54.7407 44.2657 N 4 N 37.1490 56.4096 43.0289 N 5 C 36.6421 57.3727 43.8455 C 6 C 35.3477 58.1227 45.8034 C 7 C 33.2387 61.3764 53.0465 C 8 S 33.7030 61.4611 51.4007 S 9 C 33.8214 62.0955 54.0538 C 10 C 36.8952 55.0977 43.2295 C 11 C 32.6258 60.2592 50.7925 C 12 N 33.6257 61.7729 55.3183 N 13 C 32.2255 60.4039 53.1188 C 14 C 34.1996 61.6509 57.6066 C 15 C 31.8629 59.8336 51.8873 C 16 C 33.9826 62.5568 56.4623 C 17 O 34.7848 55.0900 46.0811 O 18 C 35.7058 59.4677 45.4693 C 19 C 34.5593 57.9533 46.9704 C 20 C 32.4206 66.0948 56.8399 C 21 N 32.5546 59.7496 49.5470 N 22 C 36.9666 58.7001 43.5351 C 23 O 34.4732 63.0963 53.7552 O 24 O 35.4487 61.1601 57.8152 O 25 O 32.5201 66.6079 55.5921 O 26 C 36.5012 59.7447 44.3425 C 27 C 32.8512 63.6277 56.6314 C 28 C 35.2827 60.5563 46.2687 C 29 C 34.1314 59.0180 47.7832 C 30 C 33.2886 64.9817 57.2416 C 31 O 33.1826 60.9444 58.1685 O 32 C 33.4534 58.7470 49.0751 C 33 O 31.6740 66.7565 57.7517 O 34 C 34.5102 60.3304 47.4251 C 35 C 37.4725 54.0641 42.3607 C 36 H 33.0631 60.9970 55.4903 H 37 H 31.7735 60.1237 53.9935 H 38 H 31.1698 59.0890 51.8017 H 39 H 34.9382 63.0881 56.2971 H 40 H 35.2224 54.2454 46.3342 H 41 H 34.3115 57.0202 47.2754 H 42 H 31.7222 59.8799 49.0533 H 43 H 37.5491 58.9226 42.7196 H 44 H 36.7673 60.7083 44.0999 H 45 H 32.4542 63.8390 55.6294 H 46 H 32.0201 63.1974 57.1924 H 47 H 35.5448 61.5196 46.0369 H 48 H 34.3005 65.2049 56.8859 H 49 H 33.3489 64.9262 58.3285 H 50 H 34.2447 58.5288 49.7913 H 51 H 32.8606 57.8380 49.0077 H 52 H 34.2490 61.1313 48.0017 H 53 H 38.0681 53.3680 42.9556 H 54 H 38.1104 54.5007 41.5881 H 55 H 36.6708 53.5108 41.8753 H @BOND 1 1 2 1 2 1 5 2 3 1 6 1 4 2 3 2 5 2 17 1 6 3 10 1 7 4 5 1 8 4 10 2 9 5 22 1 10 6 18 2 11 6 19 1 12 7 8 1 13 7 9 1 14 7 13 2 15 8 11 1 16 9 12 am 17 9 23 2 18 10 35 1 19 11 15 2 20 11 21 1 21 12 16 1 22 13 15 1 23 14 16 1 24 14 24 2 25 14 31 1 26 16 27 1 27 18 26 1 28 18 28 1 29 19 29 2 30 20 25 2 31 20 30 1 32 20 33 1 33 21 32 1 34 22 26 2 35 27 30 1 36 28 34 2 37 29 32 1 38 29 34 1 39 12 36 1 40 13 37 1 41 15 38 1 42 16 39 1 43 17 40 1 44 19 41 1 45 21 42 1 46 22 43 1 47 26 44 1 48 27 45 1 49 27 46 1 50 28 47 1 51 30 48 1 52 30 49 1 53 32 50 1 54 32 51 1 55 34 52 1 56 35 53 1 57 35 54 1 58 35 55 1 @PROPERTY_DATA Total_Score | 2.8179 Crash | -0.7716 Polar | 0.3521 FragIndex | 1 FragRMSD | 1.247 @MOLECULE BindingDB_50040864 61 64 0 0 0 SMALL NO_CHARGES @ATOM 1 C 36.8067 59.7195 45.2158 C 2 C 37.1136 61.0325 44.7533 C 3 N 37.9957 61.2246 43.7386 N 4 N 38.3914 58.9448 43.5493 N 5 C 37.5229 58.6749 44.5580 C 6 C 35.8790 59.3396 46.2680 C 7 C 38.6389 60.2027 43.1273 C 8 C 32.1243 60.6764 55.2475 C 9 N 33.0878 61.2618 55.9634 N 10 C 32.9359 62.6604 57.8317 C 11 N 32.2938 60.3505 49.5924 N 12 C 33.2207 61.2663 57.3938 C 13 C 35.0477 60.2437 46.9889 C 14 C 32.1989 60.6189 53.8530 C 15 O 36.6001 62.1704 45.2802 O 16 C 35.7867 57.9522 46.6123 C 17 C 34.2919 58.3425 57.2649 C 18 C 32.2724 60.4479 50.9684 C 19 C 37.3576 57.3480 44.9189 C 20 C 33.3896 60.8528 48.7675 C 21 O 31.1877 60.1310 55.8121 O 22 C 34.1787 59.8260 48.0257 C 23 O 31.8272 62.9344 58.5614 O 24 O 33.0036 58.4326 56.8422 O 25 C 31.6452 59.5147 53.1596 C 26 C 32.7908 61.6425 53.0744 C 27 C 31.6746 59.4391 51.7658 C 28 C 32.8359 61.5525 51.6786 C 29 C 36.5278 56.9989 45.9132 C 30 C 34.6285 60.8015 57.8835 C 31 C 34.9431 57.5259 47.6553 C 32 C 35.1978 59.5024 57.2529 C 33 O 33.7558 63.6698 57.4875 O 34 C 34.1661 58.4569 48.3715 C 35 O 34.7434 57.0989 57.5248 O 36 C 39.5892 60.4714 42.0388 C 37 C 31.1898 59.7235 48.8802 C 38 H 33.8137 61.6762 55.4579 H 39 H 32.4804 60.6206 57.8708 H 40 H 35.0499 61.2360 46.7602 H 41 H 36.9173 62.9035 44.7075 H 42 H 37.8594 56.6386 44.4379 H 43 H 32.9640 61.5898 48.0794 H 44 H 34.1583 61.3791 49.3389 H 45 H 31.2230 58.7423 53.6780 H 46 H 33.1572 62.4911 53.5284 H 47 H 31.2947 58.5930 51.3349 H 48 H 33.1949 62.3639 51.1708 H 49 H 36.4417 56.0341 46.1398 H 50 H 35.3641 61.5831 57.6747 H 51 H 34.5980 60.6733 58.9716 H 52 H 34.8968 56.5422 47.9372 H 53 H 36.1071 59.2318 57.7979 H 54 H 35.5033 59.7029 56.2301 H 55 H 33.6034 58.1016 49.1416 H 56 H 39.0697 60.9530 41.2104 H 57 H 40.0427 59.5464 41.6783 H 58 H 40.3822 61.1319 42.3952 H 59 H 31.1537 58.6432 49.0575 H 60 H 31.2356 59.8720 47.8054 H 61 H 30.2495 60.1632 49.2289 H @BOND 1 1 2 1 2 1 5 2 3 1 6 1 4 2 3 2 5 2 15 1 6 3 7 1 7 4 5 1 8 4 7 2 9 5 19 1 10 6 13 2 11 6 16 1 12 7 36 1 13 8 9 am 14 8 14 1 15 8 21 2 16 9 12 1 17 10 12 1 18 10 23 2 19 10 33 1 20 11 18 1 21 11 20 1 22 11 37 1 23 12 30 1 24 13 22 1 25 14 25 2 26 14 26 1 27 16 29 1 28 16 31 2 29 17 24 2 30 17 32 1 31 17 35 1 32 18 27 2 33 18 28 1 34 19 29 2 35 20 22 1 36 22 34 2 37 25 27 1 38 26 28 2 39 30 32 1 40 31 34 1 41 9 38 1 42 12 39 1 43 13 40 1 44 15 41 1 45 19 42 1 46 20 43 1 47 20 44 1 48 25 45 1 49 26 46 1 50 27 47 1 51 28 48 1 52 29 49 1 53 30 50 1 54 30 51 1 55 31 52 1 56 32 53 1 57 32 54 1 58 34 55 1 59 36 56 1 60 36 57 1 61 36 58 1 62 37 59 1 63 37 60 1 64 37 61 1 @PROPERTY_DATA Total_Score | 7.4772 Crash | -0.6780 Polar | 4.6693 FragIndex | 1 FragRMSD | 0.924 @MOLECULE BindingDB_50326712 77 80 0 0 0 SMALL NO_CHARGES @ATOM 1 C 32.8081 61.0540 54.7327 C 2 C 32.6879 60.8068 53.3567 C 3 C 33.3442 61.5877 52.3749 C 4 C 33.1919 61.3489 50.9914 C 5 C 32.2873 60.3236 50.5643 C 6 C 31.6634 59.5182 51.5513 C 7 C 31.8605 59.7467 52.9219 C 8 N 31.9507 60.0479 49.2592 N 9 C 30.5288 59.9429 48.9223 C 10 C 30.0583 60.0534 47.5443 C 11 C 29.5636 59.9208 46.4517 C 12 N 37.8294 58.2002 47.0169 N 13 C 38.1360 56.8989 47.2844 C 14 N 37.4557 56.2562 48.2789 N 15 C 36.3794 56.7860 48.8512 C 16 C 35.9555 58.0542 48.4996 C 17 C 34.6878 58.5428 48.8616 C 18 C 34.2921 59.8031 48.3977 C 19 C 35.1668 60.6444 47.7093 C 20 C 36.4337 60.1604 47.3092 C 21 C 36.7905 58.8302 47.6441 C 22 C 34.4615 61.8452 47.2290 C 23 C 32.9902 61.6364 47.7084 C 24 C 32.9027 60.1775 48.1756 C 25 O 35.7525 56.1034 49.6453 O 26 C 39.0360 56.1678 46.3651 C 27 O 40.0815 56.9997 45.8772 O 28 O 31.9457 60.7017 55.5166 O 29 N 33.8864 61.6850 55.1394 N 30 C 34.1976 62.2884 56.3943 C 31 C 34.5778 61.2838 57.4072 C 32 C 33.0723 63.2853 56.8253 C 33 C 33.6112 64.5999 57.4655 C 34 C 32.7115 65.7133 57.2311 C 35 N 32.8275 66.5861 56.2363 N 36 O 31.6931 65.7947 57.9039 O 37 O 33.6396 60.5602 58.0529 O 38 O 35.8519 60.8499 57.4734 O 39 C 33.8961 66.7387 55.2918 C 40 C 33.3515 67.5657 54.2006 C 41 C 35.2190 67.3116 55.9054 C 42 O 33.3171 68.9116 54.2706 O 43 O 32.7964 66.9979 53.1055 O 44 C 35.0563 68.5144 56.8721 C 45 C 36.3477 69.1355 57.2220 C 46 O 37.2903 68.4090 57.8560 O 47 O 36.7494 70.2513 56.5749 O 48 H 33.9135 62.3823 52.6600 H 49 H 33.6528 61.9936 50.3011 H 50 H 31.0522 58.7573 51.2915 H 51 H 31.3908 59.1115 53.5777 H 52 H 30.1539 58.9735 49.2651 H 53 H 29.9846 60.7273 49.4539 H 54 H 30.0312 60.5351 46.8571 H 55 H 37.7320 55.3634 48.5569 H 56 H 34.0040 57.9546 49.3367 H 57 H 37.0316 60.7152 46.6979 H 58 H 34.5117 61.8714 46.1563 H 59 H 34.8841 62.7694 47.6511 H 60 H 32.7019 62.2215 48.5950 H 61 H 32.2797 61.8320 46.9020 H 62 H 32.6054 59.5273 47.3430 H 63 H 38.4452 55.8385 45.5092 H 64 H 39.4550 55.2811 46.8449 H 65 H 40.6662 57.1602 46.6406 H 66 H 34.5474 61.8411 54.4489 H 67 H 35.0885 62.8734 56.1711 H 68 H 32.4567 63.5305 55.9513 H 69 H 32.4083 62.7837 57.5466 H 70 H 33.7581 64.4538 58.5279 H 71 H 34.5832 64.8355 57.0446 H 72 H 32.0680 67.1813 56.1179 H 73 H 34.1286 65.7685 54.8268 H 74 H 35.7418 66.5128 56.4540 H 75 H 35.8939 67.6005 55.0932 H 76 H 34.5664 68.1805 57.7899 H 77 H 34.4120 69.2725 56.4109 H @BOND 1 12 21 1 2 16 21 2 3 22 23 1 4 23 24 1 5 18 24 1 6 19 22 1 7 15 25 2 8 26 27 1 9 13 26 1 10 8 24 1 11 5 8 1 12 1 28 2 13 1 2 1 14 1 29 am 15 2 3 1 16 29 30 1 17 3 4 2 18 30 31 1 19 4 5 1 20 30 32 1 21 5 6 2 22 32 33 1 23 6 7 1 24 33 34 1 25 2 7 2 26 34 35 am 27 9 10 1 28 34 36 2 29 10 11 3 30 8 9 1 31 31 37 1 32 31 38 2 33 12 13 2 34 35 39 1 35 13 14 1 36 39 40 1 37 14 15 1 38 39 41 1 39 15 16 1 40 16 17 1 41 40 42 1 42 40 43 2 43 17 18 2 44 41 44 1 45 18 19 1 46 44 45 1 47 19 20 2 48 20 21 1 49 45 46 1 50 45 47 2 51 3 48 1 52 4 49 1 53 6 50 1 54 7 51 1 55 9 52 1 56 9 53 1 57 11 54 1 58 14 55 1 59 17 56 1 60 20 57 1 61 22 58 1 62 22 59 1 63 23 60 1 64 23 61 1 65 24 62 1 66 26 63 1 67 26 64 1 68 27 65 1 69 29 66 1 70 30 67 1 71 32 68 1 72 32 69 1 73 33 70 1 74 33 71 1 75 35 72 1 76 39 73 1 77 41 74 1 78 41 75 1 79 44 76 1 80 44 77 1 @PROPERTY_DATA Total_Score | 6.4346 Crash | -2.9487 Polar | 5.8614 FragIndex | 1 FragRMSD | 1.166 @MOLECULE BindingDB_50350768 55 58 0 0 0 SMALL NO_CHARGES @ATOM 1 N 37.3056 56.4518 48.2936 N 2 C 38.5590 56.8857 47.9846 C 3 N 38.7192 58.1467 47.5032 N 4 C 36.2256 57.2196 48.1549 C 5 C 36.3258 58.5716 47.7699 C 6 C 37.6317 58.9544 47.3932 C 7 S 37.6244 60.5495 46.7744 S 8 C 35.3659 59.6247 47.6305 C 9 C 35.9427 60.7695 47.0292 C 10 C 35.2349 61.9326 46.7114 C 11 C 33.8640 61.9690 47.0062 C 12 C 33.2486 60.8851 47.6555 C 13 C 33.9912 59.7278 48.0245 C 14 O 35.1684 56.6076 48.1948 O 15 C 33.2996 58.7402 48.9040 C 16 N 32.2718 59.2211 49.7853 N 17 C 32.4495 59.8486 50.9749 C 18 C 31.8191 59.2786 52.1064 C 19 C 32.0558 59.7824 53.3893 C 20 C 32.8803 60.9210 53.5767 C 21 C 33.4327 61.5487 52.4370 C 22 C 33.2381 61.0060 51.1609 C 23 C 33.1134 61.4255 54.8639 C 24 N 34.3532 61.7536 55.2416 N 25 O 32.1704 61.6352 55.5950 O 26 C 34.7434 62.4723 56.4345 C 27 C 34.3106 63.9810 56.3445 C 28 C 34.3507 61.7648 57.6907 C 29 C 32.7698 64.2055 56.2466 C 30 C 32.3796 65.5907 56.5665 C 31 C 39.7049 55.9747 48.1286 C 32 O 33.0529 61.5515 58.0318 O 33 O 35.3327 61.3124 58.5216 O 34 O 31.7931 65.8661 57.7539 O 35 O 32.6672 66.6030 55.7084 O 36 H 37.1816 55.5400 48.6043 H 37 H 35.6925 62.7238 46.2453 H 38 H 33.3169 62.7987 46.7625 H 39 H 32.2657 60.9805 47.9101 H 40 H 32.8449 57.9775 48.2676 H 41 H 34.0013 58.2741 49.5918 H 42 H 31.3657 58.9216 49.5811 H 43 H 31.2855 58.4072 52.0074 H 44 H 31.6599 59.2923 54.2003 H 45 H 34.0096 62.3987 52.5120 H 46 H 33.6851 61.4809 50.3660 H 47 H 35.0852 61.4900 54.6534 H 48 H 35.8488 62.4640 56.4367 H 49 H 34.7226 64.5123 57.2201 H 50 H 34.7925 64.4171 55.4620 H 51 H 32.4296 63.9189 55.2294 H 52 H 32.2603 63.5275 56.9654 H 53 H 39.8028 55.6627 49.1699 H 54 H 40.6274 56.4723 47.8220 H 55 H 39.5534 55.1001 47.4987 H @BOND 1 1 2 1 2 1 4 1 3 2 3 2 4 2 31 1 5 3 6 1 6 4 5 1 7 4 14 2 8 5 6 2 9 5 8 1 10 6 7 1 11 7 9 1 12 8 9 2 13 8 13 1 14 9 10 1 15 10 11 2 16 11 12 1 17 12 13 2 18 13 15 1 19 15 16 1 20 16 17 1 21 17 18 2 22 17 22 1 23 18 19 1 24 19 20 2 25 20 21 1 26 20 23 1 27 21 22 2 28 23 24 am 29 23 25 2 30 26 24 1 31 26 27 1 32 26 28 1 33 27 29 1 34 28 32 1 35 28 33 2 36 29 30 1 37 30 34 1 38 30 35 2 39 1 36 1 40 10 37 1 41 11 38 1 42 12 39 1 43 15 40 1 44 15 41 1 45 16 42 1 46 18 43 1 47 19 44 1 48 21 45 1 49 22 46 1 50 24 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 29 51 1 55 29 52 1 56 31 53 1 57 31 54 1 58 31 55 1 @PROPERTY_DATA Total_Score | 4.2707 Crash | -1.1718 Polar | 1.1219 FragIndex | 1 FragRMSD | 1.261