@MOLECULE BindingDB_50066648 86 88 0 0 0 SMALL NO_CHARGES @ATOM 1 N -21.2843 -18.7754 54.6559 N 2 C -20.6697 -19.7427 56.7641 C 3 C -19.5106 -19.4076 55.9819 C 4 C -20.5260 -22.1231 57.4739 C 5 N -20.9075 -21.1560 56.6436 N 6 C -18.6974 -24.9399 57.4716 C 7 C -24.3388 -15.9451 54.7345 C 8 C -20.6764 -23.5071 57.0406 C 9 N -19.8971 -24.4526 57.8057 N 10 C -19.8048 -18.7336 54.7523 C 11 C -21.7448 -18.8681 56.0648 C 12 N -24.1414 -17.2671 54.5131 N 13 C -23.3903 -17.8581 53.4424 C 14 C -21.8604 -17.7322 53.7548 C 15 O -18.3733 -19.7195 56.3044 O 16 O -19.9706 -21.8535 58.5390 O 17 O -18.1696 -25.9052 58.2635 O 18 O -24.9168 -15.6235 55.9052 O 19 O -17.9864 -24.4621 56.3928 O 20 O -23.9845 -14.9762 53.8447 O 21 C -22.1856 -23.9237 57.0220 C 22 N -14.3142 -26.1799 59.2195 N 23 C -23.9405 -17.4809 52.0038 C 24 C -16.6815 -24.8500 55.9399 C 25 C -24.1477 -13.5582 53.9946 C 26 C -15.7716 -25.2653 57.0405 C 27 C -25.5732 -13.1221 53.9439 C 28 C -22.6031 -25.3152 56.4190 C 29 C -14.9537 -24.9853 59.3118 C 30 C -14.3504 -26.9359 58.0953 C 31 C -23.0338 -16.7043 50.9800 C 32 C -15.6814 -24.4909 58.2299 C 33 C -15.0794 -26.4931 56.9811 C 34 C -26.3069 -13.2421 52.7443 C 35 C -26.2139 -12.5733 55.0824 C 36 C -21.6021 -25.9298 55.4006 C 37 C -22.9797 -26.3529 57.5090 C 38 C -22.3987 -17.6567 49.9180 C 39 C -23.7838 -15.5785 50.2360 C 40 C -27.5632 -12.1712 55.0169 C 41 C -27.6551 -12.8364 52.6776 C 42 C -28.2841 -12.3078 53.8160 C 43 H -21.5337 -19.6772 54.2390 H 44 H -20.5496 -19.4246 57.8060 H 45 H -21.2827 -21.4516 55.7953 H 46 H -20.3285 -23.5278 55.9997 H 47 H -20.2748 -24.7677 58.6450 H 48 H -19.3583 -19.2613 53.9091 H 49 H -19.4066 -17.7141 54.7916 H 50 H -21.7834 -17.8774 56.5328 H 51 H -22.7320 -19.3286 56.1188 H 52 H -24.5061 -17.8725 55.1795 H 53 H -23.6150 -18.9321 53.5402 H 54 H -21.6444 -16.7269 54.1431 H 55 H -21.3044 -17.8409 52.8324 H 56 H -22.5860 -23.8484 58.0400 H 57 H -22.7158 -23.1675 56.4360 H 58 H -24.2869 -18.3925 51.5168 H 59 H -24.8630 -16.8992 52.1504 H 60 H -16.7953 -25.6442 55.1920 H 61 H -16.2448 -23.9819 55.4310 H 62 H -23.6638 -13.2531 54.9284 H 63 H -23.5992 -13.0682 53.1850 H 64 H -23.5285 -25.1380 55.8506 H 65 H -14.9107 -24.4619 60.1863 H 66 H -13.8672 -27.8336 58.0737 H 67 H -22.2223 -16.2030 51.5175 H 68 H -16.1816 -23.5980 58.3102 H 69 H -15.1182 -27.0767 56.1415 H 70 H -25.8738 -13.5995 51.9010 H 71 H -25.7093 -12.4657 55.9630 H 72 H -21.2578 -25.1632 54.6995 H 73 H -22.0712 -26.7215 54.8348 H 74 H -20.7353 -26.3538 55.9087 H 75 H -22.1480 -26.5198 58.1930 H 76 H -23.2539 -27.3050 57.0600 H 77 H -23.8394 -25.9960 58.0835 H 78 H -21.9000 -18.5069 50.3799 H 79 H -21.6639 -17.1232 49.3121 H 80 H -23.1760 -18.0508 49.2556 H 81 H -24.6541 -15.9757 49.7055 H 82 H -23.1322 -15.0716 49.5225 H 83 H -24.1266 -14.8393 50.9437 H 84 H -28.0243 -11.7850 55.8441 H 85 H -28.1703 -12.9237 51.7979 H 86 H -29.2687 -12.0241 53.7722 H @BOND 1 1 10 1 2 1 11 1 3 1 14 1 4 2 3 1 5 2 5 1 6 2 11 1 7 3 10 1 8 3 15 2 9 4 5 am 10 4 8 1 11 4 16 2 12 6 9 am 13 6 17 2 14 6 19 1 15 7 12 am 16 7 18 2 17 7 20 1 18 8 9 1 19 8 21 1 20 12 13 1 21 13 14 1 22 13 23 1 23 19 24 1 24 20 25 1 25 21 28 1 26 22 29 2 27 22 30 1 28 23 31 1 29 24 26 1 30 25 27 1 31 26 32 2 32 26 33 1 33 27 34 2 34 27 35 1 35 28 36 1 36 28 37 1 37 29 32 1 38 30 33 2 39 31 38 1 40 31 39 1 41 34 41 1 42 35 40 2 43 40 42 1 44 41 42 2 45 1 43 1 46 2 44 1 47 5 45 1 48 8 46 1 49 9 47 1 50 10 48 1 51 10 49 1 52 11 50 1 53 11 51 1 54 12 52 1 55 13 53 1 56 14 54 1 57 14 55 1 58 21 56 1 59 21 57 1 60 23 58 1 61 23 59 1 62 24 60 1 63 24 61 1 64 25 62 1 65 25 63 1 66 28 64 1 67 29 65 1 68 30 66 1 69 31 67 1 70 32 68 1 71 33 69 1 72 34 70 1 73 35 71 1 74 36 72 1 75 36 73 1 76 36 74 1 77 37 75 1 78 37 76 1 79 37 77 1 80 38 78 1 81 38 79 1 82 38 80 1 83 39 81 1 84 39 82 1 85 39 83 1 86 40 84 1 87 41 85 1 88 42 86 1 @PROPERTY_DATA Total_Score | 8.2353 Crash | -1.6944 Polar | 3.9711 FragIndex | 1 FragRMSD | 1.487