@MOLECULE BindingDB_13807 60 62 0 0 0 SMALL NO_CHARGES @ATOM 1 C 16.7254 -3.8352 -4.2775 C 2 C 16.6824 -2.4568 -3.9459 C 3 C 16.6413 -2.0370 -2.6048 C 4 C 16.5718 -2.9794 -1.5503 C 5 C 16.6286 -4.3541 -1.8845 C 6 C 16.7034 -4.7734 -3.2206 C 7 C 16.3777 -2.6004 -0.1193 C 8 C 17.0337 -1.3453 1.7910 C 9 C 17.6019 -2.0663 0.6626 C 10 O 15.1943 -0.0640 -0.7515 O 11 S 15.1182 -1.3497 0.1811 S 12 O 13.7124 -2.0629 0.3757 O 13 N 15.7872 -0.9604 1.6626 N 14 O 17.6191 -1.2003 2.8563 O 15 C 16.7002 -4.3169 -5.6895 C 16 C 18.0090 -4.1613 -6.5231 C 17 C 19.1777 -4.7430 -5.8655 C 18 O 20.0824 -4.0135 -5.4689 O 19 N 19.3242 -6.0462 -5.6963 N 20 N 17.7938 -4.7388 -7.8189 N 21 C 18.0234 -4.1815 -9.0050 C 22 O 18.5960 -3.0905 -9.0709 O 23 C 17.6723 -4.9254 -10.2108 C 24 C 18.6108 -6.1553 -10.3886 C 25 C 18.1092 -7.1104 -11.4160 C 26 C 17.0981 -8.9467 -13.3292 C 27 C 17.7825 -7.7947 -13.7540 C 28 C 18.2879 -6.8858 -12.8021 C 29 C 17.4018 -8.2664 -11.0107 C 30 C 16.9203 -9.1899 -11.9533 C 31 N 17.7389 -4.1017 -11.3870 N 32 C 17.0908 -3.1331 -13.4651 C 33 C 16.8343 -4.0141 -12.3526 C 34 O 15.8029 -4.6744 -12.3347 O 35 H 16.6659 -1.7466 -4.6870 H 36 H 16.6229 -1.0339 -2.4021 H 37 H 16.5977 -5.0725 -1.1515 H 38 H 16.7072 -5.7779 -3.4149 H 39 H 16.0260 -3.4706 0.4437 H 40 H 18.2372 -2.9004 0.9944 H 41 H 18.2065 -1.3843 0.0495 H 42 H 15.2818 -0.5287 2.3734 H 43 H 16.4138 -5.3758 -5.7105 H 44 H 15.8989 -3.7662 -6.1989 H 45 H 18.1608 -3.0891 -6.6747 H 46 H 20.1128 -6.3823 -5.2406 H 47 H 18.6428 -6.6698 -6.0140 H 48 H 17.3769 -5.6157 -7.8309 H 49 H 16.6456 -5.2850 -10.0614 H 50 H 19.6183 -5.8132 -10.6531 H 51 H 18.7061 -6.6939 -9.4452 H 52 H 16.7275 -9.6048 -14.0153 H 53 H 17.9363 -7.6248 -14.7559 H 54 H 18.7888 -6.0561 -13.1293 H 55 H 17.2303 -8.4341 -10.0180 H 56 H 16.4087 -10.0202 -11.6445 H 57 H 18.5331 -3.5536 -11.4860 H 58 H 17.2390 -2.1136 -13.0966 H 59 H 16.2661 -3.1275 -14.1792 H 60 H 17.9900 -3.4554 -13.9891 H @BOND 1 1 2 1 2 1 6 2 3 1 15 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 7 1 8 5 6 1 9 7 9 1 10 7 11 1 11 8 9 1 12 8 13 1 13 8 14 2 14 10 11 2 15 11 12 2 16 11 13 1 17 16 15 1 18 16 17 1 19 16 20 1 20 17 18 2 21 17 19 am 22 20 21 am 23 21 22 2 24 21 23 1 25 23 24 1 26 23 31 1 27 24 25 1 28 25 28 1 29 25 29 2 30 26 27 1 31 26 30 2 32 27 28 2 33 29 30 1 34 31 33 am 35 32 33 1 36 33 34 2 37 2 35 1 38 3 36 1 39 5 37 1 40 6 38 1 41 7 39 1 42 9 40 1 43 9 41 1 44 13 42 1 45 15 43 1 46 15 44 1 47 16 45 1 48 19 46 1 49 19 47 1 50 20 48 1 51 23 49 1 52 24 50 1 53 24 51 1 54 26 52 1 55 27 53 1 56 28 54 1 57 29 55 1 58 30 56 1 59 31 57 1 60 32 58 1 61 32 59 1 62 32 60 1 @PROPERTY_DATA Total_Score | 9.9776 Crash | -2.8598 Polar | 6.7009 FragIndex | 1 FragRMSD | 0.447