@MOLECULE BindingDB_13167 71 73 0 0 0 SMALL NO_CHARGES @ATOM 1 C -9.1592 -10.0774 -1.7689 C 2 N -7.7194 -10.0029 -2.1697 N 3 C -6.6628 -9.9207 -1.1078 C 4 C -7.0972 -9.8038 0.2929 C 5 C -5.6500 -8.7805 -1.4180 C 6 O -7.7284 -8.8187 0.6514 O 7 N -6.8362 -10.8006 1.1390 N 8 C -7.2935 -10.9599 2.4987 C 9 C -7.3913 -13.6113 2.5128 C 10 C -8.1960 -12.2542 2.6361 C 11 C -8.9156 -12.2545 4.0477 C 12 C -9.3400 -12.2552 1.5392 C 13 C -6.1029 -10.9131 3.3797 C 14 O -5.1459 -11.5697 2.9806 O 15 C -4.7810 -10.2684 5.3505 C 16 C -6.9147 -9.2523 5.0128 C 17 C -6.1784 -8.4376 6.0972 C 18 C -5.1099 -9.4050 6.5905 C 19 N -5.9701 -10.2251 4.5322 N 20 C -4.2739 -11.5847 5.7414 C 21 O -5.0418 -12.5442 5.7744 O 22 N -3.0057 -11.7173 6.1203 N 23 C -2.3711 -12.8917 6.6637 C 24 C 0.2010 -13.7357 5.3063 C 25 C -1.1833 -13.8549 4.6091 C 26 C -2.3122 -14.0656 5.6440 C 27 C 0.1944 -12.9258 6.5568 C 28 C -1.0201 -12.5189 7.1887 C 29 C 1.4320 -12.5935 7.1386 C 30 C -0.9361 -11.7275 8.3611 C 31 C 0.3022 -11.3870 8.9153 C 32 C 1.4918 -11.8277 8.3141 C 33 H -9.3145 -10.8928 -1.0280 H 34 H -9.7192 -10.3023 -2.6990 H 35 H -9.4656 -9.0763 -1.3614 H 36 H -7.5236 -10.8803 -2.6895 H 37 H -7.6250 -9.1935 -2.8106 H 38 H -6.1044 -10.8666 -1.2150 H 39 H -5.2854 -8.8808 -2.4376 H 40 H -4.8036 -8.8524 -0.7283 H 41 H -6.1182 -7.8001 -1.3083 H 42 H -6.3230 -11.5412 0.7802 H 43 H -7.9412 -10.1051 2.7357 H 44 H -6.7991 -13.6284 1.5782 H 45 H -8.0777 -14.4662 2.5018 H 46 H -6.7019 -13.7274 3.3627 H 47 H -8.1772 -12.2270 4.8648 H 48 H -9.5253 -13.1521 4.1682 H 49 H -9.5665 -11.3728 4.1410 H 50 H -9.8239 -11.2726 1.4908 H 51 H -10.0924 -13.0226 1.7640 H 52 H -8.8966 -12.4756 0.5638 H 53 H -4.0055 -9.7550 4.7727 H 54 H -7.7932 -9.7459 5.4371 H 55 H -7.2350 -8.5565 4.2355 H 56 H -5.7167 -7.5546 5.6554 H 57 H -6.8535 -8.1248 6.8882 H 58 H -5.5227 -10.0145 7.4001 H 59 H -4.2275 -8.8770 6.9584 H 60 H -2.4663 -10.9119 6.1040 H 61 H -2.9641 -13.2476 7.5135 H 62 H 0.5746 -14.7368 5.5478 H 63 H 0.9015 -13.2832 4.5908 H 64 H -1.3797 -12.9376 4.0371 H 65 H -1.1510 -14.6907 3.9004 H 66 H -2.1217 -14.9974 6.1784 H 67 H -3.2763 -14.1744 5.1451 H 68 H 2.3118 -12.8976 6.7037 H 69 H -1.7931 -11.4147 8.8249 H 70 H 0.3410 -10.8241 9.7653 H 71 H 2.3895 -11.5871 8.7235 H @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 4 6 2 6 4 7 am 7 7 8 1 8 8 10 1 9 8 13 1 10 9 10 1 11 10 11 1 12 10 12 1 13 13 14 2 14 13 19 am 15 15 18 1 16 15 19 1 17 15 20 1 18 16 17 1 19 16 19 1 20 17 18 1 21 20 21 2 22 20 22 am 23 23 22 1 24 23 26 1 25 23 28 1 26 24 25 1 27 24 27 1 28 25 26 1 29 27 28 2 30 27 29 1 31 28 30 1 32 29 32 2 33 30 31 2 34 31 32 1 35 1 33 1 36 1 34 1 37 1 35 1 38 2 36 1 39 2 37 1 40 3 38 1 41 5 39 1 42 5 40 1 43 5 41 1 44 7 42 1 45 8 43 1 46 9 44 1 47 9 45 1 48 9 46 1 49 11 47 1 50 11 48 1 51 11 49 1 52 12 50 1 53 12 51 1 54 12 52 1 55 15 53 1 56 16 54 1 57 16 55 1 58 17 56 1 59 17 57 1 60 18 58 1 61 18 59 1 62 22 60 1 63 23 61 1 64 24 62 1 65 24 63 1 66 25 64 1 67 25 65 1 68 26 66 1 69 26 67 1 70 29 68 1 71 30 69 1 72 31 70 1 73 32 71 1 @PROPERTY_DATA Total_Score | 7.3020 Crash | -3.3180 Polar | 6.0831 FragIndex | 1 FragRMSD | 1.490