@MOLECULE BindingDB_50156087 68 72 0 0 0 SMALL NO_CHARGES @ATOM 1 C 62.4874 11.5820 -7.2032 C 2 C 61.2233 11.0056 -7.0685 C 3 N 63.2899 10.6712 -7.7971 N 4 C 60.1789 11.7229 -6.4595 C 5 N 61.2628 9.7631 -7.5622 N 6 C 62.5274 9.5677 -7.9790 C 7 N 62.7105 12.8440 -6.7438 N 8 N 60.4598 12.9829 -6.0210 N 9 C 61.6966 13.5440 -6.1575 C 10 N 59.0017 11.0891 -6.2604 N 11 N 62.1536 15.7879 -5.3194 N 12 C 61.9215 14.7360 -5.7110 C 13 C 57.8595 11.5783 -5.7147 C 14 N 61.8796 8.6304 -3.5546 N 15 N 64.3055 7.1880 -4.4785 N 16 C 64.7128 10.7506 -8.0538 C 17 C 57.1374 10.7265 -4.8454 C 18 C 63.3715 6.5516 -3.4854 C 19 C 63.6555 8.2429 -5.3145 C 20 C 62.5285 7.5898 -2.6835 C 21 C 62.9096 9.2716 -4.4254 C 22 O 57.6371 9.4947 -4.5017 O 23 C 60.6455 8.1705 -4.2890 C 24 C 59.3779 8.1890 -3.3866 C 25 C 65.0075 6.1852 -5.3239 C 26 C 57.3168 12.8346 -6.0700 C 27 C 58.5896 9.5252 -3.4186 C 28 C 55.8665 11.1244 -4.3732 C 29 C 65.1532 10.1803 -9.4224 C 30 C 65.3370 12.1695 -8.0404 C 31 C 56.0515 13.2235 -5.5911 C 32 C 55.3219 12.3662 -4.7457 C 33 C 66.5056 12.1773 -9.0565 C 34 C 66.5626 10.7549 -9.6523 C 35 H 62.8645 8.6947 -8.3853 H 36 H 58.9998 10.1387 -6.4601 H 37 H 61.5557 9.3669 -2.9243 H 38 H 65.0537 7.6478 -3.9486 H 39 H 65.2113 10.1652 -7.2741 H 40 H 62.6903 5.8636 -3.9930 H 41 H 63.9608 5.9659 -2.7679 H 42 H 64.4238 8.7768 -5.8805 H 43 H 62.9466 7.8010 -6.0228 H 44 H 63.1837 8.1132 -1.9777 H 45 H 61.7781 7.0611 -2.0862 H 46 H 62.4467 10.0472 -5.0439 H 47 H 63.6342 9.7830 -3.7864 H 48 H 60.4368 8.7977 -5.1623 H 49 H 60.7975 7.1510 -4.6667 H 50 H 58.7119 7.3821 -3.7118 H 51 H 59.6588 7.9742 -2.3523 H 52 H 64.3082 5.6490 -5.9777 H 53 H 65.5304 5.4566 -4.6956 H 54 H 65.7583 6.6817 -5.9435 H 55 H 57.8060 13.4464 -6.7222 H 56 H 59.2975 10.3518 -3.5042 H 57 H 58.0400 9.6375 -2.4825 H 58 H 55.3263 10.4964 -3.7683 H 59 H 65.1905 9.0901 -9.4190 H 60 H 64.4723 10.5162 -10.2146 H 61 H 64.5963 12.9119 -8.3529 H 62 H 65.6923 12.4322 -7.0397 H 63 H 55.6530 14.1239 -5.8726 H 64 H 54.4006 12.6430 -4.4067 H 65 H 66.3105 12.8989 -9.8589 H 66 H 67.4582 12.4361 -8.5727 H 67 H 67.3126 10.1456 -9.1262 H 68 H 66.8087 10.7723 -10.7205 H @BOND 1 1 2 2 2 1 3 1 3 1 7 1 4 2 4 1 5 2 5 1 6 3 6 1 7 3 16 1 8 4 8 2 9 4 10 1 10 5 6 2 11 7 9 2 12 8 9 1 13 9 12 1 14 10 13 1 15 11 12 3 16 13 17 2 17 13 26 1 18 14 20 1 19 14 21 1 20 14 23 1 21 15 18 1 22 15 19 1 23 15 25 1 24 16 29 1 25 16 30 1 26 17 22 1 27 17 28 1 28 18 20 1 29 19 21 1 30 22 27 1 31 23 24 1 32 24 27 1 33 26 31 2 34 28 32 2 35 29 34 1 36 30 33 1 37 31 32 1 38 33 34 1 39 6 35 1 40 10 36 1 41 14 37 1 42 15 38 1 43 16 39 1 44 18 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 21 47 1 52 23 48 1 53 23 49 1 54 24 50 1 55 24 51 1 56 25 52 1 57 25 53 1 58 25 54 1 59 26 55 1 60 27 56 1 61 27 57 1 62 28 58 1 63 29 59 1 64 29 60 1 65 30 61 1 66 30 62 1 67 31 63 1 68 32 64 1 69 33 65 1 70 33 66 1 71 34 67 1 72 34 68 1 @PROPERTY_DATA Total_Score | 5.9363 Crash | -1.1553 Polar | 2.1101 FragIndex | 1 FragRMSD | 0.590 @MOLECULE BindingDB_50156089 46 49 0 0 0 SMALL NO_CHARGES @ATOM 1 N 59.0331 11.5618 -5.7679 N 2 C 60.2230 12.1561 -5.9570 C 3 C 57.8925 12.1089 -5.0703 C 4 C 61.0439 11.2682 -6.6467 C 5 O 56.7507 11.2186 -5.1770 O 6 C 57.3624 13.4766 -5.5750 C 7 N 60.3586 10.1368 -6.8573 N 8 C 62.3509 11.6566 -6.9972 C 9 C 59.1422 10.3257 -6.3124 C 10 C 55.8515 13.4491 -5.2191 C 11 N 60.6739 13.3863 -5.6082 N 12 N 62.7444 12.9127 -6.6346 N 13 C 55.5766 11.9753 -4.8488 C 14 C 61.9387 13.7704 -5.9487 C 15 N 63.1373 10.8103 -7.7070 N 16 N 62.7092 16.0201 -5.4236 N 17 C 62.3439 14.9593 -5.6665 C 18 O 58.1280 14.5400 -4.9992 O 19 O 55.4806 14.2989 -4.1301 O 20 O 54.4826 11.4181 -5.5639 O 21 C 64.4820 11.0560 -8.1478 C 22 C 65.4082 9.8903 -7.6965 C 23 C 64.4988 11.2081 -9.6933 C 24 C 66.8545 10.0664 -8.2343 C 25 C 65.9410 11.3919 -10.2288 C 26 C 66.8783 10.2450 -9.7735 C 27 H 58.1469 12.1991 -4.0101 H 28 H 57.4491 13.5153 -6.6573 H 29 H 58.4181 9.6129 -6.3307 H 30 H 55.2459 13.7296 -6.0800 H 31 H 55.3931 11.8505 -3.7788 H 32 H 62.7432 9.9638 -7.9636 H 33 H 57.5689 15.3499 -5.0190 H 34 H 55.3223 15.1997 -4.5171 H 35 H 53.6874 11.9427 -5.2858 H 36 H 64.8736 11.9810 -7.7033 H 37 H 65.4396 9.8397 -6.6059 H 38 H 65.0063 8.9362 -8.0669 H 39 H 64.0545 10.3317 -10.1555 H 40 H 63.9010 12.0794 -9.9767 H 41 H 67.3106 10.9384 -7.7624 H 42 H 67.4496 9.1907 -7.9655 H 43 H 65.9187 11.4291 -11.3257 H 44 H 66.3427 12.3490 -9.8772 H 45 H 67.9001 10.4627 -10.0983 H 46 H 66.5675 9.3144 -10.2542 H @BOND 1 1 2 1 2 3 1 1 3 1 9 1 4 2 4 2 5 2 11 1 6 3 5 1 7 3 6 1 8 4 7 1 9 4 8 1 10 5 13 1 11 6 10 1 12 6 18 1 13 7 9 2 14 8 12 2 15 8 15 1 16 10 13 1 17 10 19 1 18 11 14 2 19 12 14 1 20 13 20 1 21 14 17 1 22 15 21 1 23 16 17 3 24 21 22 1 25 21 23 1 26 22 24 1 27 23 25 1 28 24 26 1 29 25 26 1 30 3 27 1 31 6 28 1 32 9 29 1 33 10 30 1 34 13 31 1 35 15 32 1 36 18 33 1 37 19 34 1 38 20 35 1 39 21 36 1 40 22 37 1 41 22 38 1 42 23 39 1 43 23 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 @PROPERTY_DATA Total_Score | 2.0027 Crash | -0.4325 Polar | 0.0213 FragIndex | 1 FragRMSD | 0.618