@MOLECULE BindingDB_50204726 60 64 0 0 0 SMALL NO_CHARGES @ATOM 1 C -7.9508 9.0606 -16.2804 C 2 C -7.3285 7.8330 -15.9038 C 3 C -6.0701 7.5384 -16.4712 C 4 C -7.3430 9.9569 -17.1823 C 5 C -6.0792 9.6320 -17.7232 C 6 C -5.4400 8.4523 -17.3393 C 7 C -4.1073 8.2976 -17.9246 C 8 C -5.1965 10.2770 -18.5844 C 9 C -4.0364 9.5418 -18.6835 C 10 C -3.1744 10.2321 -19.5246 C 11 N -3.8643 11.3264 -19.9290 N 12 N -5.0398 11.3421 -19.3754 N 13 C -1.8333 9.8838 -19.8881 C 14 C -1.2130 8.6811 -19.4581 C 15 C 0.1062 8.3662 -19.8162 C 16 C 0.8624 9.2438 -20.6221 C 17 C 0.2621 10.4541 -21.0428 C 18 C -1.0656 10.7639 -20.6843 C 19 C -7.9459 6.8408 -14.9930 C 20 N -6.9754 6.2496 -14.0219 N 21 C -6.3997 4.8798 -14.2521 C 22 C -6.8017 3.9607 -13.0655 C 23 C -6.0852 4.3430 -11.7332 C 24 C -4.5298 4.3299 -11.9079 C 25 C -4.0970 5.2314 -13.1036 C 26 C -4.8376 4.8076 -14.4095 C 27 C 2.2476 8.8762 -21.0202 C 28 C 3.2389 9.4042 -20.0670 C 29 C -3.8141 4.7384 -10.5907 C 30 O 4.0374 8.5610 -19.3821 O 31 O 3.5642 10.7144 -20.0819 O 32 H -8.8768 9.2868 -15.8996 H 33 H -5.6162 6.6644 -16.2864 H 34 H -7.8032 10.8368 -17.4246 H 35 H -3.3535 8.2608 -17.1329 H 36 H -4.0473 7.4142 -18.5727 H 37 H -5.7135 12.0229 -19.5296 H 38 H -1.6818 8.0267 -18.8505 H 39 H 0.5167 7.4894 -19.4870 H 40 H 0.7836 11.1151 -21.6215 H 41 H -1.4602 11.6507 -21.0010 H 42 H -8.7269 7.3344 -14.3904 H 43 H -8.4553 6.0661 -15.5840 H 44 H -6.2122 6.9145 -13.8686 H 45 H -7.4671 6.1866 -13.1267 H 46 H -6.8404 4.4445 -15.1504 H 47 H -7.8880 3.9909 -12.9136 H 48 H -6.5552 2.9295 -13.2988 H 49 H -6.4181 5.3386 -11.4178 H 50 H -6.3751 3.6267 -10.9629 H 51 H -4.2270 3.2991 -12.1242 H 52 H -4.3106 6.2798 -12.8837 H 53 H -3.0139 5.1247 -13.2688 H 54 H -4.5492 3.7722 -14.6175 H 55 H -4.4697 5.3763 -15.2672 H 56 H 2.3337 7.7867 -21.0771 H 57 H 2.4731 9.2678 -22.0138 H 58 H -4.0855 5.7565 -10.2968 H 59 H -2.7292 4.6880 -10.7377 H 60 H -4.0846 4.0474 -9.7874 H @BOND 1 1 2 2 2 1 4 1 3 2 3 1 4 2 19 1 5 3 6 2 6 4 5 2 7 5 6 1 8 5 8 1 9 6 7 1 10 7 9 1 11 8 9 2 12 8 12 1 13 9 10 1 14 10 11 2 15 10 13 1 16 11 12 1 17 13 14 2 18 13 18 1 19 14 15 1 20 15 16 2 21 16 17 1 22 16 27 1 23 17 18 2 24 19 20 1 25 21 20 1 26 21 22 1 27 21 26 1 28 22 23 1 29 23 24 1 30 24 25 1 31 24 29 1 32 25 26 1 33 27 28 1 34 28 30 2 35 28 31 1 36 1 32 1 37 3 33 1 38 4 34 1 39 7 35 1 40 7 36 1 41 12 37 1 42 14 38 1 43 15 39 1 44 17 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 22 47 1 52 22 48 1 53 23 49 1 54 23 50 1 55 24 51 1 56 25 52 1 57 25 53 1 58 26 54 1 59 26 55 1 60 27 56 1 61 27 57 1 62 29 58 1 63 29 59 1 64 29 60 1 @PROPERTY_DATA Total_Score | 7.2864 Crash | -1.2852 Polar | 3.3040 FragIndex | 1 FragRMSD | 0.953