@MOLECULE BindingDB_50337287 30 31 0 0 0 SMALL NO_CHARGES @ATOM 1 C 25.5661 -23.5790 64.1494 C 2 C 25.4105 -24.0619 65.4696 C 3 C 25.2804 -25.4376 65.7220 C 4 C 25.2700 -26.3505 64.6546 C 5 C 25.4079 -25.8997 63.3190 C 6 C 25.5899 -24.5181 63.0890 C 7 N 25.3734 -26.7120 62.2285 N 8 C 24.9002 -27.9880 62.1587 C 9 C 25.6782 -28.9913 61.5461 C 10 C 25.1954 -30.3116 61.4527 C 11 C 23.9192 -30.6384 61.9526 C 12 C 23.1072 -29.6225 62.4874 C 13 C 23.5949 -28.3098 62.5924 C 14 C 25.6732 -22.1882 63.8968 C 15 O 25.5829 -21.6818 62.6462 O 16 O 25.8972 -21.2961 64.8885 O 17 O 23.4601 -31.9271 61.9270 O 18 C 23.8350 -32.6748 63.0965 C 19 H 25.3807 -23.4170 66.2632 H 20 H 25.1826 -25.7723 66.6832 H 21 H 25.1788 -27.3472 64.8642 H 22 H 25.7020 -24.1903 62.1250 H 23 H 25.6570 -26.3192 61.3871 H 24 H 26.6124 -28.7727 61.1905 H 25 H 25.7829 -31.0402 61.0390 H 26 H 22.1691 -29.8431 62.8288 H 27 H 22.9866 -27.5864 62.9841 H 28 H 24.9203 -32.7898 63.1512 H 29 H 23.3930 -33.6688 63.0261 H 30 H 23.4661 -32.2064 64.0131 H @BOND 1 1 2 2 2 1 6 1 3 1 14 1 4 2 3 1 5 3 4 2 6 4 5 1 7 5 6 2 8 5 7 1 9 7 8 1 10 8 9 2 11 8 13 1 12 9 10 1 13 10 11 2 14 11 12 1 15 11 17 1 16 12 13 2 17 14 15 2 18 14 16 1 19 17 18 1 20 2 19 1 21 3 20 1 22 4 21 1 23 6 22 1 24 7 23 1 25 9 24 1 26 10 25 1 27 12 26 1 28 13 27 1 29 18 28 1 30 18 29 1 31 18 30 1 @PROPERTY_DATA Total_Score | 3.5648 Crash | -1.0178 Polar | 0.8232 FragIndex | 1 FragRMSD | 0.638