@MOLECULE BindingDB_50233301 33 34 0 0 0 SMALL NO_CHARGES @ATOM 1 O -14.7284 53.2027 3.8189 O 2 C -14.1536 52.8130 5.0634 C 3 C -12.9389 51.8829 4.8385 C 4 C -12.4996 51.0967 6.0899 C 5 O -13.4598 50.1787 6.6665 O 6 C -11.0791 50.6635 5.6676 C 7 O -11.0415 49.5067 4.8344 O 8 C -10.5971 51.8800 4.8267 C 9 O -11.7739 52.6534 4.4989 O 10 N -9.5570 52.6090 5.5367 N 11 C -8.3019 52.1102 5.6118 C 12 O -7.9319 51.1005 5.0285 O 13 N -7.3800 52.7075 6.3560 N 14 C -7.6624 53.8264 7.0705 C 15 N -6.7011 54.3885 7.8206 N 16 C -8.9417 54.3600 7.0132 C 17 C -9.8574 53.7396 6.2459 C 18 P -13.2796 48.6356 6.6472 P 19 O -11.9244 48.2194 7.2473 O 20 O -13.4632 48.0531 5.3442 O 21 O -14.3014 47.9928 7.5947 O 22 H -13.9797 53.5253 3.2743 H 23 H -13.8516 53.7108 5.6079 H 24 H -14.9157 52.2910 5.6455 H 25 H -13.1702 51.1941 4.0183 H 26 H -12.3667 51.8331 6.8906 H 27 H -10.4657 50.4728 6.5548 H 28 H -10.7398 48.7938 5.4334 H 29 H -10.2038 51.5557 3.8558 H 30 H -6.8917 55.1867 8.3378 H 31 H -5.8142 53.9962 7.8474 H 32 H -9.1792 55.1752 7.5300 H 33 H -10.7758 54.1199 6.2292 H @BOND 1 1 2 1 2 3 2 1 3 3 4 1 4 3 9 1 5 4 5 1 6 4 6 1 7 5 18 1 8 6 7 1 9 6 8 1 10 8 9 1 11 8 10 1 12 10 11 1 13 10 17 1 14 11 12 2 15 11 13 1 16 13 14 2 17 14 15 1 18 14 16 1 19 16 17 2 20 18 19 1 21 18 20 2 22 18 21 1 23 1 22 1 24 2 23 1 25 2 24 1 26 3 25 1 27 4 26 1 28 6 27 1 29 7 28 1 30 8 29 1 31 15 30 1 32 15 31 1 33 16 32 1 34 17 33 1 @PROPERTY_DATA Total_Score | 5.4813 Crash | -0.6567 Polar | 6.6163 FragIndex | 1 FragRMSD | 0.942 @MOLECULE BindingDB_50292715 53 55 0 0 0 SMALL NO_CHARGES @ATOM 1 C -9.3021 54.5125 7.0052 C 2 C -10.0980 53.7745 6.2075 C 3 N -9.6720 52.6026 5.6430 N 4 C -8.3808 52.2451 5.8426 C 5 N -7.5965 52.9690 6.6432 N 6 C -8.0351 54.0766 7.2329 C 7 O -7.2788 54.6956 7.9657 O 8 O -7.8544 51.2798 5.3052 O 9 C -10.5711 51.7692 4.8452 C 10 O -11.8206 52.3874 4.4704 O 11 C -12.9412 51.7881 5.1483 C 12 C -12.3513 50.7554 6.1403 C 13 C -10.9660 50.4486 5.5505 C 14 O -11.0270 49.3840 4.6010 O 15 O -13.1333 49.5690 6.2729 O 16 C -13.8217 52.9611 5.6994 C 17 N -15.0500 52.7539 6.5510 N 18 C -14.8324 52.9919 8.0210 C 19 C -16.1244 52.8108 8.8686 C 20 C -16.8880 51.4902 8.5525 C 21 C -17.1620 51.4448 7.0203 C 22 C -15.8445 51.5357 6.2100 C 23 C -16.2265 50.2497 9.0466 C 24 O -15.2670 50.2804 10.0160 O 25 O -16.5974 49.0617 8.5166 O 26 C -14.5098 49.1881 10.5515 C 27 C -15.3133 48.3298 11.5499 C 28 H -9.6292 55.3652 7.3982 H 29 H -11.0022 54.1302 6.0227 H 30 H -6.6841 52.6795 6.8130 H 31 H -10.0643 51.5492 3.9009 H 32 H -13.5120 51.2505 4.3852 H 33 H -12.2274 51.1823 7.1307 H 34 H -10.2652 50.1634 6.3399 H 35 H -10.9482 48.5612 5.1293 H 36 H -13.0038 49.2767 7.1996 H 37 H -13.1529 53.6503 6.2141 H 38 H -14.1691 53.5090 4.8208 H 39 H -15.6696 53.5238 6.2851 H 40 H -14.0353 52.3684 8.4214 H 41 H -14.5056 54.0282 8.1554 H 42 H -15.8746 52.8523 9.9308 H 43 H -16.7905 53.6554 8.6643 H 44 H -17.8569 51.5383 9.0566 H 45 H -17.6933 50.5261 6.7507 H 46 H -17.8062 52.2811 6.7424 H 47 H -16.0935 51.5517 5.1456 H 48 H -15.2759 50.6354 6.4083 H 49 H -14.1399 48.5624 9.7378 H 50 H -13.6497 49.6100 11.0715 H 51 H -15.7597 48.9659 12.3101 H 52 H -14.6537 47.6102 12.0380 H 53 H -16.1026 47.7826 11.0388 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 1 5 9 3 1 6 4 5 1 7 4 8 2 8 5 6 1 9 6 7 2 10 9 10 1 11 9 13 1 12 10 11 1 13 11 12 1 14 11 16 1 15 12 13 1 16 12 15 1 17 13 14 1 18 16 17 1 19 17 18 1 20 17 22 1 21 18 19 1 22 19 20 1 23 20 21 1 24 20 23 1 25 21 22 1 26 23 24 1 27 23 25 2 28 24 26 1 29 26 27 1 30 1 28 1 31 2 29 1 32 5 30 1 33 9 31 1 34 11 32 1 35 12 33 1 36 13 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 16 38 1 41 17 39 1 42 18 40 1 43 18 41 1 44 19 42 1 45 19 43 1 46 20 44 1 47 21 45 1 48 21 46 1 49 22 47 1 50 22 48 1 51 26 49 1 52 26 50 1 53 27 51 1 54 27 52 1 55 27 53 1 @PROPERTY_DATA Total_Score | 4.2841 Crash | -0.9589 Polar | 4.5975 FragIndex | 1 FragRMSD | 0.316 @MOLECULE BindingDB_50292718 41 43 0 0 0 SMALL NO_CHARGES @ATOM 1 C -9.0157 54.6439 7.1247 C 2 C -9.8848 53.9643 6.3567 C 3 N -9.5280 52.8076 5.7159 N 4 C -8.2546 52.3647 5.8634 C 5 N -7.3962 53.0434 6.6280 N 6 C -7.7496 54.1619 7.2540 C 7 O -6.9266 54.7365 7.9482 O 8 O -7.8188 51.3496 5.3324 O 9 C -10.5544 52.0008 5.0625 C 10 O -11.6104 52.7597 4.4386 O 11 C -12.8914 52.1471 4.7044 C 12 C -12.6227 50.8318 5.4786 C 13 C -11.2387 51.0658 6.0806 C 14 O -10.4985 49.8619 6.2812 O 15 O -12.5890 49.7251 4.5771 O 16 C -13.7871 53.1946 5.4472 C 17 N -14.7970 53.9445 4.6378 N 18 C -16.1200 53.2999 4.5124 C 19 C -16.8732 54.2123 3.5320 C 20 C -15.7872 54.6619 2.5446 C 21 C -14.4431 54.4031 3.2655 C 22 H -9.2932 55.4813 7.5864 H 23 H -10.8044 54.3290 6.2749 H 24 H -6.4895 52.7184 6.7433 H 25 H -10.1176 51.4027 4.2537 H 26 H -13.3532 51.8936 3.7435 H 27 H -13.3596 50.6255 6.2617 H 28 H -11.3565 51.5824 7.0390 H 29 H -10.4312 49.7704 7.2569 H 30 H -13.0664 48.9915 5.0472 H 31 H -14.3187 52.7139 6.2687 H 32 H -13.1460 53.9439 5.9178 H 33 H -14.9738 54.8094 5.1641 H 34 H -16.0437 52.2835 4.1100 H 35 H -16.6332 53.2650 5.4794 H 36 H -17.6879 53.6837 3.0316 H 37 H -17.2782 55.0758 4.0698 H 38 H -15.8517 54.0710 1.6235 H 39 H -15.9029 55.7240 2.2925 H 40 H -13.8330 55.3122 3.3127 H 41 H -13.8870 53.6448 2.7003 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 1 5 9 3 1 6 4 5 1 7 4 8 2 8 5 6 1 9 6 7 2 10 9 10 1 11 9 13 1 12 10 11 1 13 11 12 1 14 11 16 1 15 12 13 1 16 12 15 1 17 13 14 1 18 16 17 1 19 17 18 1 20 17 21 1 21 18 19 1 22 19 20 1 23 20 21 1 24 1 22 1 25 2 23 1 26 5 24 1 27 9 25 1 28 11 26 1 29 12 27 1 30 13 28 1 31 14 29 1 32 15 30 1 33 16 31 1 34 16 32 1 35 17 33 1 36 18 34 1 37 18 35 1 38 19 36 1 39 19 37 1 40 20 38 1 41 20 39 1 42 21 40 1 43 21 41 1 @PROPERTY_DATA Total_Score | 3.8735 Crash | -0.9680 Polar | 3.7652 FragIndex | 1 FragRMSD | 0.799 @MOLECULE BindingDB_50292719 44 46 0 0 0 SMALL NO_CHARGES @ATOM 1 C -8.9378 54.7194 7.1186 C 2 C -9.8669 54.0428 6.4161 C 3 N -9.5722 52.8639 5.7868 N 4 C -8.2988 52.4037 5.8586 C 5 N -7.3829 53.0779 6.5522 N 6 C -7.6786 54.2070 7.1831 C 7 O -6.8011 54.7814 7.8111 O 8 O -7.9159 51.3730 5.3170 O 9 C -10.6355 52.0706 5.1896 C 10 O -11.8446 52.7898 4.8813 O 11 C -12.9366 51.8501 4.8490 C 12 C -12.4593 50.5631 5.5770 C 13 C -11.1102 50.9831 6.1680 C 14 O -10.1888 49.9015 6.2851 O 15 O -12.2975 49.4907 4.6436 O 16 C -14.2128 52.4703 5.4855 C 17 N -14.8942 53.5803 4.7387 N 18 C -15.0943 53.3042 3.2778 C 19 C -15.7650 54.5012 2.5537 C 20 C -17.1071 54.8851 3.2189 C 21 C -16.9007 55.1436 4.7314 C 22 C -16.1914 53.9435 5.4092 C 23 H -9.1722 55.5706 7.5812 H 24 H -10.7905 54.4145 6.4028 H 25 H -6.4825 52.7283 6.6176 H 26 H -10.2860 51.6139 4.2557 H 27 H -13.1352 51.6025 3.8094 H 28 H -13.1420 50.2308 6.3664 H 29 H -11.2673 51.4222 7.1623 H 30 H -10.1982 49.6679 7.2368 H 31 H -12.4438 48.6645 5.1574 H 32 H -14.9291 51.6653 5.6560 H 33 H -13.9034 52.8494 6.4664 H 34 H -14.2907 54.4007 4.8031 H 35 H -14.1434 53.1388 2.7773 H 36 H -15.7074 52.4079 3.1353 H 37 H -15.0938 55.3671 2.5966 H 38 H -15.9375 54.2537 1.5026 H 39 H -17.5044 55.7887 2.7403 H 40 H -17.8332 54.0787 3.0747 H 41 H -16.2874 56.0438 4.8643 H 42 H -17.8702 55.3181 5.2047 H 43 H -16.8720 53.0855 5.4046 H 44 H -16.0115 54.2245 6.4508 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 1 5 9 3 1 6 4 5 1 7 4 8 2 8 5 6 1 9 6 7 2 10 9 10 1 11 9 13 1 12 10 11 1 13 11 12 1 14 11 16 1 15 12 13 1 16 12 15 1 17 13 14 1 18 16 17 1 19 17 18 1 20 17 22 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 1 23 1 26 2 24 1 27 5 25 1 28 9 26 1 29 11 27 1 30 12 28 1 31 13 29 1 32 14 30 1 33 15 31 1 34 16 32 1 35 16 33 1 36 17 34 1 37 18 35 1 38 18 36 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 21 41 1 44 21 42 1 45 22 43 1 46 22 44 1 @PROPERTY_DATA Total_Score | 3.6613 Crash | -1.4642 Polar | 3.8620 FragIndex | 1 FragRMSD | 0.861 @MOLECULE BindingDB_50292720 42 44 0 0 0 SMALL NO_CHARGES @ATOM 1 C -9.0063 54.6262 7.1658 C 2 C -9.8878 53.9620 6.3920 C 3 N -9.5325 52.8240 5.7256 N 4 C -8.2568 52.3705 5.8689 C 5 N -7.3925 53.0356 6.6389 N 6 C -7.7383 54.1500 7.2697 C 7 O -6.9115 54.7237 7.9620 O 8 O -7.8416 51.3439 5.3425 O 9 C -10.5561 52.0323 5.0534 C 10 O -11.6211 52.7518 4.3963 O 11 C -12.9097 52.1213 4.6597 C 12 C -12.5951 50.8274 5.4556 C 13 C -11.2194 51.0906 6.0865 C 14 O -10.4447 49.8882 6.2925 O 15 O -12.4625 49.7044 4.5842 O 16 C -13.8288 53.1911 5.3602 C 17 N -15.0852 53.6725 4.6667 N 18 C -14.8809 54.3307 3.3299 C 19 C -16.2307 54.8348 2.7306 C 20 O -17.2592 53.8269 2.7755 O 21 C -17.5302 53.3484 4.1046 C 22 C -16.2423 52.7029 4.6899 C 23 H -9.2931 55.4231 7.6866 H 24 H -10.8225 54.2888 6.3624 H 25 H -6.4996 52.6897 6.7552 H 26 H -10.1125 51.4219 4.2676 H 27 H -13.4160 51.8251 3.7090 H 28 H -13.3573 50.6052 6.2061 H 29 H -11.3641 51.5837 7.0635 H 30 H -10.3946 49.7832 7.2767 H 31 H -12.7947 48.9304 5.1262 H 32 H -14.1134 52.8285 6.3382 H 33 H -13.2448 54.0772 5.5509 H 34 H -15.4390 54.4537 5.2377 H 35 H -14.2423 55.2047 3.4828 H 36 H -14.3661 53.6756 2.6227 H 37 H -16.5577 55.7326 3.2823 H 38 H -16.0783 55.1105 1.6874 H 39 H -17.8787 54.1661 4.7502 H 40 H -18.3306 52.6081 4.0455 H 41 H -16.0053 51.8027 4.1187 H 42 H -16.4654 52.4142 5.7212 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 1 5 9 3 1 6 4 5 1 7 4 8 2 8 5 6 1 9 6 7 2 10 9 10 1 11 9 13 1 12 10 11 1 13 11 12 1 14 11 16 1 15 12 13 1 16 12 15 1 17 13 14 1 18 16 17 1 19 17 18 1 20 17 22 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 1 23 1 26 2 24 1 27 5 25 1 28 9 26 1 29 11 27 1 30 12 28 1 31 13 29 1 32 14 30 1 33 15 31 1 34 16 32 1 35 16 33 1 36 17 34 1 37 18 35 1 38 18 36 1 39 19 37 1 40 19 38 1 41 21 39 1 42 21 40 1 43 22 41 1 44 22 42 1 @PROPERTY_DATA Total_Score | 4.5641 Crash | -0.8152 Polar | 5.0877 FragIndex | 1 FragRMSD | 0.814 @MOLECULE BindingDB_50292721 74 78 0 0 0 SMALL NO_CHARGES @ATOM 1 C -9.1586 56.0016 7.5444 C 2 C -8.7794 54.7003 7.0078 C 3 C -9.7112 53.9059 6.4397 C 4 N -9.3985 52.6979 5.8751 N 5 C -8.1125 52.2901 5.9075 C 6 O -7.7240 51.2191 5.4561 O 7 N -7.1870 53.0513 6.4817 N 8 C -7.4888 54.2214 7.0348 C 9 O -6.5621 54.8346 7.5459 O 10 C -10.4641 51.8188 5.4130 C 11 C -11.0714 51.0129 6.5854 C 12 C -12.6052 51.1698 6.4414 C 13 C -12.7374 51.7383 5.0073 C 14 O -11.5553 52.5228 4.8004 O 15 C -13.9789 52.6233 4.7326 C 16 O -13.6287 54.0180 4.8094 O 17 P -13.9901 54.9462 3.5973 P 18 O -15.2494 54.5572 3.0041 O 19 O -14.1675 56.3774 4.1460 O 20 O -12.9024 55.0254 2.4993 O 21 O -13.4045 49.9640 6.6181 O 22 P -13.3840 49.2606 8.0193 P 23 O -12.9768 50.0773 9.1399 O 24 O -14.6614 48.4301 8.3327 O 25 P -15.8424 49.2379 8.9455 P 26 O -16.5556 48.3634 9.8393 O 27 O -15.3268 50.3597 9.8860 O 28 O -16.7838 49.8958 7.8911 O 29 C -17.6768 49.0725 7.1111 C 30 C -17.1638 48.7012 5.6954 C 31 C -18.2947 48.2647 4.7119 C 32 C -17.5717 47.1857 3.8894 C 33 C -16.5285 46.5879 4.8607 C 34 O -16.2097 47.6299 5.7933 O 35 N -16.8556 45.3963 5.6048 N 36 C -15.9996 44.8185 6.4793 C 37 N -16.5333 43.7204 7.0357 N 38 C -17.7578 43.5993 6.5153 C 39 C -17.9748 44.6432 5.6235 C 40 N -19.1688 44.7433 4.9850 N 41 C -20.1573 43.8342 5.2015 C 42 N -19.9562 42.8084 6.0717 N 43 C -18.7823 42.6615 6.7436 C 44 N -18.6280 41.6491 7.6153 N 45 O -16.8962 47.7668 2.7756 O 46 O -18.9092 49.1726 3.7708 O 47 P -19.0171 50.7176 4.0017 P 48 O -20.3243 51.1023 3.5290 O 49 O -18.9497 51.1718 5.4743 O 50 O -18.0195 51.4642 3.0816 O 51 O -12.2727 48.1945 7.9444 O 52 H -8.3220 56.5250 8.0126 H 53 H -9.9309 55.8806 8.3058 H 54 H -9.5441 56.6350 6.7374 H 55 H -10.6599 54.2127 6.4398 H 56 H -6.2640 52.7437 6.5067 H 57 H -10.1043 51.1186 4.6537 H 58 H -10.7556 49.9658 6.5388 H 59 H -10.7584 51.4145 7.5598 H 60 H -12.9607 51.9300 7.1489 H 61 H -12.7490 50.9079 4.3002 H 62 H -14.4100 52.3192 3.7719 H 63 H -14.7283 52.4372 5.4979 H 64 H -17.9975 48.1686 7.6359 H 65 H -18.5705 49.6777 6.9918 H 66 H -16.6261 49.5573 5.2887 H 67 H -19.1013 47.7953 5.2752 H 68 H -18.2614 46.4369 3.5003 H 69 H -15.6263 46.3615 4.2821 H 70 H -15.0574 45.1513 6.6930 H 71 H -21.0468 43.9254 4.7115 H 72 H -19.3451 41.0090 7.7510 H 73 H -17.7937 41.5506 8.0984 H 74 H -17.6056 48.0852 2.1710 H @BOND 1 1 2 1 2 2 3 2 3 2 8 1 4 3 4 1 5 4 5 1 6 10 4 1 7 5 6 2 8 5 7 1 9 7 8 1 10 8 9 2 11 10 11 1 12 10 14 1 13 11 12 1 14 12 13 1 15 12 21 1 16 13 14 1 17 13 15 1 18 15 16 1 19 16 17 1 20 17 18 2 21 17 19 1 22 17 20 1 23 21 22 1 24 22 23 2 25 22 24 1 26 22 51 1 27 24 25 1 28 25 26 2 29 25 27 1 30 25 28 1 31 28 29 1 32 30 29 1 33 30 31 1 34 30 34 1 35 31 32 1 36 31 46 1 37 32 33 1 38 32 45 1 39 33 34 1 40 33 35 1 41 35 36 1 42 35 39 1 43 36 37 2 44 37 38 1 45 38 39 2 46 38 43 1 47 39 40 1 48 40 41 2 49 41 42 1 50 42 43 2 51 43 44 1 52 46 47 1 53 47 48 2 54 47 49 1 55 47 50 1 56 1 52 1 57 1 53 1 58 1 54 1 59 3 55 1 60 7 56 1 61 10 57 1 62 11 58 1 63 11 59 1 64 12 60 1 65 13 61 1 66 15 62 1 67 15 63 1 68 29 64 1 69 29 65 1 70 30 66 1 71 31 67 1 72 32 68 1 73 33 69 1 74 36 70 1 75 41 71 1 76 44 72 1 77 44 73 1 78 45 74 1 @PROPERTY_DATA Total_Score | 7.4370 Crash | -2.2845 Polar | 8.1375 FragIndex | 1 FragRMSD | 0.571 @MOLECULE BindingDB_50292722 32 33 0 0 0 SMALL NO_CHARGES @ATOM 1 O -14.6130 53.3269 3.9260 O 2 C -14.0297 52.8591 5.1377 C 3 C -12.8540 51.8877 4.8566 C 4 C -12.4187 51.0587 6.0818 C 5 O -13.3584 49.9823 6.3271 O 6 C -11.0096 50.6315 5.6224 C 7 O -11.0611 49.4961 4.7445 O 8 C -10.5125 51.8866 4.8554 C 9 O -11.6867 52.6212 4.4519 O 10 N -9.5820 52.6786 5.6519 N 11 C -8.3119 52.2583 5.8507 C 12 O -7.8281 51.2703 5.3153 O 13 N -7.4880 52.9541 6.6358 N 14 C -7.8870 54.0629 7.2491 C 15 C -9.1509 54.5237 7.0731 C 16 C -9.9849 53.8184 6.2813 C 17 P -13.1472 49.1877 7.6537 P 18 O -13.2483 50.0328 8.9446 O 19 O -11.9261 48.4092 7.6782 O 20 O -14.2440 48.1054 7.7309 O 21 O -7.0900 54.6747 7.9546 O 22 H -13.9033 53.8394 3.4763 H 23 H -13.6834 53.7085 5.7266 H 24 H -14.8065 52.3278 5.7098 H 25 H -13.1436 51.2242 4.0257 H 26 H -12.3395 51.7355 6.9494 H 27 H -10.3771 50.3825 6.4833 H 28 H -10.8956 48.7190 5.3190 H 29 H -10.0248 51.5864 3.9151 H 30 H -6.5793 52.6507 6.7863 H 31 H -9.4724 55.3471 7.5223 H 32 H -10.9154 54.1541 6.1835 H @BOND 1 1 2 1 2 3 2 1 3 3 4 1 4 3 9 1 5 4 5 1 6 4 6 1 7 5 17 1 8 6 7 1 9 6 8 1 10 8 9 1 11 8 10 1 12 10 11 1 13 10 16 1 14 11 12 2 15 11 13 1 16 13 14 1 17 14 15 1 18 14 21 2 19 15 16 2 20 17 18 1 21 17 19 2 22 17 20 1 23 1 22 1 24 2 23 1 25 2 24 1 26 3 25 1 27 4 26 1 28 6 27 1 29 7 28 1 30 8 29 1 31 13 30 1 32 15 31 1 33 16 32 1 @PROPERTY_DATA Total_Score | 4.4443 Crash | -0.6968 Polar | 5.6114 FragIndex | 1 FragRMSD | 0.809 @MOLECULE BindingDB_50292723 32 33 0 0 0 SMALL NO_CHARGES @ATOM 1 O -14.5518 53.6301 3.9501 O 2 C -13.9187 53.2579 5.1699 C 3 C -12.8605 52.1585 4.9225 C 4 C -12.4634 51.3803 6.1863 C 5 O -13.4865 50.4954 6.6280 O 6 C -11.1459 50.7286 5.7194 C 7 O -11.2875 49.6094 4.8057 O 8 C -10.5263 51.9120 4.9145 C 9 O -11.6324 52.7176 4.4401 O 10 N -9.5518 52.6735 5.6944 N 11 C -8.2816 52.2331 5.8567 C 12 O -7.8341 51.2335 5.3096 O 13 N -7.4305 52.9072 6.6307 N 14 C -7.7837 54.0346 7.2394 C 15 O -6.9659 54.6082 7.9427 O 16 C -9.0403 54.5283 7.0860 C 17 C -9.9085 53.8394 6.3216 C 18 P -11.9694 48.2907 5.2771 P 19 O -11.6655 47.2380 4.1955 O 20 O -11.4646 47.7453 6.6286 O 21 O -13.4059 48.3877 5.2820 O 22 H -13.8391 54.0164 3.3975 H 23 H -13.4555 54.1424 5.6123 H 24 H -14.6862 52.8866 5.8516 H 25 H -13.2489 51.4630 4.1698 H 26 H -12.2554 52.0746 7.0083 H 27 H -13.1146 50.0486 7.4177 H 28 H -10.5155 50.4567 6.5742 H 29 H -10.0348 51.5409 4.0090 H 30 H -6.5309 52.5674 6.7660 H 31 H -9.3191 55.3703 7.5366 H 32 H -10.8283 54.2043 6.2369 H @BOND 1 1 2 1 2 3 2 1 3 3 4 1 4 3 9 1 5 4 5 1 6 4 6 1 7 6 7 1 8 6 8 1 9 7 18 1 10 8 9 1 11 8 10 1 12 10 11 1 13 10 17 1 14 11 12 2 15 11 13 1 16 13 14 1 17 14 15 2 18 14 16 1 19 16 17 2 20 18 19 1 21 18 20 1 22 18 21 2 23 1 22 1 24 2 23 1 25 2 24 1 26 3 25 1 27 4 26 1 28 5 27 1 29 6 28 1 30 8 29 1 31 13 30 1 32 16 31 1 33 17 32 1 @PROPERTY_DATA Total_Score | 2.9010 Crash | -1.3843 Polar | 4.6961 FragIndex | 1 FragRMSD | 0.286 @MOLECULE BindingDB_50292724 32 33 0 0 0 SMALL NO_CHARGES @ATOM 1 C -9.0370 54.5415 7.1002 C 2 C -9.9243 53.8307 6.3605 C 3 N -9.5543 52.6960 5.6787 N 4 C -8.2682 52.2684 5.8168 C 5 N -7.3961 52.9706 6.5467 N 6 C -7.7693 54.0523 7.2314 C 7 O -6.9490 54.6300 7.9446 O 8 O -7.8309 51.2543 5.2864 O 9 C -10.5533 51.9227 4.9316 C 10 O -11.7190 52.7410 4.6261 O 11 C -12.8587 51.8830 4.7659 C 12 C -12.5387 50.9676 5.9758 C 13 C -11.0539 50.6290 5.6827 C 14 O -10.2619 50.4467 6.8487 O 15 O -13.5920 49.9884 6.0331 O 16 C -14.1627 52.7089 4.8959 C 17 O -14.7425 53.0025 3.5904 O 18 P -13.2170 48.5342 6.5745 P 19 O -11.8109 48.1774 7.1536 O 20 O -14.2470 47.9673 7.5942 O 21 O -13.3798 47.7014 5.4007 O 22 H -9.3289 55.3460 7.6076 H 23 H -10.8487 54.1682 6.3147 H 24 H -6.4903 52.6464 6.6824 H 25 H -10.1457 51.5885 3.9363 H 26 H -12.9548 51.3073 3.8444 H 27 H -12.5776 51.5502 6.9015 H 28 H -10.9786 49.7533 5.0100 H 29 H -10.8030 49.8789 7.4462 H 30 H -14.9328 52.1906 5.5039 H 31 H -13.9507 53.6907 5.3998 H 32 H -13.9707 53.2570 3.0157 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 1 5 9 3 1 6 4 5 1 7 4 8 2 8 5 6 1 9 6 7 2 10 9 10 1 11 9 13 1 12 10 11 1 13 11 12 1 14 11 16 1 15 12 13 1 16 12 15 1 17 13 14 1 18 15 18 1 19 16 17 1 20 18 19 1 21 18 20 1 22 18 21 2 23 1 22 1 24 2 23 1 25 5 24 1 26 9 25 1 27 11 26 1 28 12 27 1 29 13 28 1 30 14 29 1 31 16 30 1 32 16 31 1 33 17 32 1 @PROPERTY_DATA Total_Score | 3.5985 Crash | -0.9689 Polar | 4.9627 FragIndex | 1 FragRMSD | 1.194 @MOLECULE BindingDB_50298711 33 34 0 0 0 SMALL NO_CHARGES @ATOM 1 O -14.6236 53.5887 3.9306 O 2 C -13.9630 53.2529 5.1502 C 3 C -12.9111 52.1446 4.9118 C 4 C -12.5405 51.3480 6.1707 C 5 O -13.5639 50.4501 6.5935 O 6 C -11.2201 50.6894 5.7209 C 7 C -10.5895 51.8528 4.8978 C 8 O -11.6711 52.7057 4.4603 O 9 N -9.5582 52.5769 5.6367 N 10 C -8.2788 52.1395 5.6587 C 11 O -7.8852 51.1415 5.0722 O 12 N -7.3437 52.8047 6.3282 N 13 C -7.6357 53.9319 7.0240 C 14 N -6.6574 54.5656 7.6916 N 15 C -8.9404 54.3984 7.0350 C 16 C -9.8688 53.7075 6.3467 C 17 P -12.0124 48.2331 5.3268 P 18 O -11.7308 47.2417 4.3229 O 19 O -11.3644 49.5574 4.8243 O 20 O -11.4674 47.7072 6.6688 O 21 O -13.5487 48.3098 5.3614 O 22 H -13.9235 53.9637 3.3548 H 23 H -13.4890 54.1507 5.5552 H 24 H -14.7183 52.9048 5.8585 H 25 H -13.2898 51.4605 4.1408 H 26 H -12.3427 52.0291 7.0057 H 27 H -14.2667 51.0156 6.9797 H 28 H -10.5922 50.4325 6.5817 H 29 H -10.1542 51.4652 3.9706 H 30 H -6.8529 55.3725 8.1940 H 31 H -5.7521 54.2145 7.6732 H 32 H -9.1871 55.2148 7.5455 H 33 H -10.8029 54.0449 6.3802 H @BOND 1 1 2 1 2 3 2 1 3 3 4 1 4 3 8 1 5 4 5 1 6 4 6 1 7 6 7 1 8 6 19 1 9 7 8 1 10 7 9 1 11 9 10 1 12 9 16 1 13 10 11 2 14 10 12 1 15 12 13 2 16 13 14 1 17 13 15 1 18 15 16 2 19 17 18 2 20 17 19 1 21 17 20 1 22 17 21 1 23 1 22 1 24 2 23 1 25 2 24 1 26 3 25 1 27 4 26 1 28 5 27 1 29 6 28 1 30 7 29 1 31 14 30 1 32 14 31 1 33 15 32 1 34 16 33 1 @PROPERTY_DATA Total_Score | 4.0999 Crash | -1.0116 Polar | 5.4997 FragIndex | 1 FragRMSD | 0.226 @MOLECULE BindingDB_50310540 33 34 0 0 0 SMALL NO_CHARGES @ATOM 1 C -13.6640 51.8969 7.3665 C 2 C -13.2649 52.5594 6.0211 C 3 C -12.9776 51.5460 4.8975 C 4 C -11.4459 51.4081 4.9662 C 5 C -10.9841 52.8323 5.3614 C 6 O -12.0733 53.3462 6.1634 O 7 N -9.6667 52.9863 5.9845 N 8 C -8.6154 52.2039 5.6409 C 9 O -8.6824 51.2246 4.9153 O 10 N -7.3850 52.4931 6.0499 N 11 C -7.1293 53.5674 6.8329 C 12 C -8.1840 54.3605 7.2502 C 13 C -9.4221 54.0445 6.8279 C 14 P -13.4893 49.5806 8.4410 P 15 O -14.6133 48.9983 7.7549 O 16 O -12.8578 50.7271 7.6019 O 17 O -13.4343 52.0661 3.6453 O 18 O -10.9306 50.9219 3.7337 O 19 N -5.8597 53.8436 7.1709 N 20 O -13.9203 50.0448 9.8487 O 21 O -12.4229 48.4736 8.5473 O 22 H -13.5190 52.6179 8.1765 H 23 H -14.7303 51.6507 7.3090 H 24 H -14.0775 53.2316 5.7289 H 25 H -13.4656 50.5810 5.0593 H 26 H -11.1601 50.6974 5.7447 H 27 H -10.9685 53.4411 4.4520 H 28 H -8.0306 55.1425 7.8465 H 29 H -10.1579 54.6351 7.1378 H 30 H -12.9517 52.9081 3.5108 H 31 H -10.4920 51.6868 3.3094 H 32 H -5.6569 54.6266 7.7066 H 33 H -5.1409 53.2706 6.8606 H @BOND 1 2 1 1 2 1 16 1 3 2 3 1 4 2 6 1 5 3 4 1 6 3 17 1 7 4 5 1 8 4 18 1 9 5 6 1 10 5 7 1 11 7 8 1 12 7 13 1 13 8 9 2 14 8 10 1 15 10 11 2 16 11 12 1 17 11 19 1 18 12 13 2 19 14 15 2 20 14 16 1 21 14 20 1 22 14 21 1 23 1 22 1 24 1 23 1 25 2 24 1 26 3 25 1 27 4 26 1 28 5 27 1 29 12 28 1 30 13 29 1 31 17 30 1 32 18 31 1 33 19 32 1 34 19 33 1 @PROPERTY_DATA Total_Score | 4.0446 Crash | -1.0381 Polar | 5.9051 FragIndex | 1 FragRMSD | 1.414 @MOLECULE BindingDB_50331792 29 30 0 0 0 SMALL NO_CHARGES @ATOM 1 O -12.2148 49.4797 4.6850 O 2 C -12.3714 50.5955 5.5641 C 3 C -11.0249 50.9316 6.2157 C 4 C -12.6946 51.8794 4.7471 C 5 C -10.4077 51.9455 5.2306 C 6 O -11.5208 52.7037 4.7429 O 7 C -13.8262 52.6650 5.2805 C 8 O -13.8527 53.0034 6.5987 O 9 N -9.3582 52.7218 5.8746 N 10 C -8.0966 52.2521 5.9677 C 11 N -7.1946 52.8814 6.7114 N 12 C -7.4780 54.0267 7.3295 C 13 C -8.7193 54.5890 7.2184 C 14 C -9.6464 53.9039 6.5029 C 15 O -7.7189 51.2290 5.4012 O 16 O -6.5782 54.5241 7.9942 O 17 C -9.0782 55.8633 7.8360 C 18 O -14.4963 53.4923 4.4284 O 19 H -12.3237 48.6829 5.2394 H 20 H -13.1347 50.3471 6.3096 H 21 H -11.1916 51.3901 7.1984 H 22 H -10.3935 50.0469 6.3422 H 23 H -12.9430 51.6062 3.7251 H 24 H -9.9957 51.4205 4.3597 H 25 H -6.3096 52.4978 6.8168 H 26 H -10.5628 54.2846 6.4442 H 27 H -9.8200 55.6924 8.6187 H 28 H -9.5037 56.5341 7.0851 H 29 H -8.2208 56.3728 8.2840 H @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 5 9 1 9 7 8 1 10 7 18 2 11 9 10 1 12 9 14 1 13 10 11 1 14 10 15 2 15 11 12 1 16 12 13 1 17 12 16 2 18 13 14 2 19 13 17 1 20 1 19 1 21 2 20 1 22 3 21 1 23 3 22 1 24 4 23 1 25 5 24 1 26 11 25 1 27 14 26 1 28 17 27 1 29 17 28 1 30 17 29 1 @PROPERTY_DATA Total_Score | 2.4663 Crash | -0.7765 Polar | 2.8912 FragIndex | 1 FragRMSD | 0.720 @MOLECULE BindingDB_50342006 46 48 0 0 0 SMALL NO_CHARGES @ATOM 1 C -12.3240 50.9097 6.1217 C 2 C -10.9392 50.5339 5.5827 C 3 C -10.5075 51.8343 4.8539 C 4 O -11.7239 52.5303 4.4989 O 5 C -12.8622 51.8013 4.9835 C 6 N -9.5791 52.6312 5.6540 N 7 O -11.0179 49.4450 4.6590 O 8 O -13.1541 49.7868 6.4120 O 9 C -13.9793 52.7968 5.4027 C 10 N -15.1554 52.1884 6.1163 N 11 C -16.0362 53.1978 6.7914 C 12 C -16.9579 53.9654 5.8060 C 13 C -17.8074 52.9856 4.9422 C 14 C -16.8968 51.9134 4.2703 C 15 C -15.9776 51.2228 5.3124 C 16 C -18.6450 53.7331 3.9734 C 17 O -18.3843 53.7512 2.6468 O 18 O -19.6763 54.4851 4.4214 O 19 C -9.9798 53.7968 6.2525 C 20 C -9.1475 54.5182 7.0276 C 21 C -7.8814 54.0615 7.2158 C 22 N -7.4860 52.9326 6.6340 N 23 C -8.3047 52.2217 5.8579 C 24 O -7.8288 51.2144 5.3486 O 25 O -7.0918 54.6732 7.9201 O 26 H -12.2049 51.4956 7.0387 H 27 H -10.2628 50.2570 6.3970 H 28 H -10.0223 51.5842 3.9056 H 29 H -13.2188 51.1758 4.1591 H 30 H -10.9497 48.6325 5.2056 H 31 H -13.3222 49.3512 5.5492 H 32 H -13.5073 53.5358 6.0603 H 33 H -14.3113 53.3356 4.5108 H 34 H -14.7517 51.6406 6.8783 H 35 H -16.6616 52.6789 7.5251 H 36 H -15.4353 53.9171 7.3582 H 37 H -17.6190 54.6175 6.3852 H 38 H -16.3445 54.5987 5.1587 H 39 H -18.4967 52.4563 5.6090 H 40 H -17.5193 51.1539 3.7875 H 41 H -16.2776 52.3749 3.4962 H 42 H -15.3449 50.4968 4.8008 H 43 H -16.6042 50.6464 6.0009 H 44 H -10.9059 54.1360 6.1402 H 45 H -9.4587 55.3580 7.4609 H 46 H -6.5806 52.6203 6.7910 H @BOND 1 1 2 1 2 1 5 1 3 1 8 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 6 1 8 4 5 1 9 5 9 1 10 6 19 1 11 6 23 1 12 9 10 1 13 10 11 1 14 10 15 1 15 11 12 1 16 12 13 1 17 13 14 1 18 13 16 1 19 14 15 1 20 16 17 1 21 16 18 2 22 19 20 2 23 20 21 1 24 21 22 1 25 21 25 2 26 22 23 1 27 23 24 2 28 1 26 1 29 2 27 1 30 3 28 1 31 5 29 1 32 7 30 1 33 8 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 14 40 1 43 14 41 1 44 15 42 1 45 15 43 1 46 19 44 1 47 20 45 1 48 22 46 1 @PROPERTY_DATA Total_Score | 4.3556 Crash | -0.6822 Polar | 5.6371 FragIndex | 1 FragRMSD | 0.218