@MOLECULE BindingDB_19769 67 70 0 0 0 SMALL NO_CHARGES @ATOM 1 C -21.0655 -3.1320 32.5721 C 2 C -22.3177 -3.3750 33.2930 C 3 C -22.3718 -2.5871 34.6386 C 4 C -21.5440 -3.1340 35.8358 C 5 C -20.1492 -3.7323 35.5143 C 6 C -19.7626 -3.5711 33.0603 C 7 O -21.1088 -2.5142 31.5146 O 8 N -19.4871 -3.1038 34.3985 N 9 C -19.3656 -0.3223 33.6278 C 10 C -19.8450 0.4918 31.4350 C 11 C -19.9897 0.8049 34.2022 C 12 C -20.5425 1.7866 33.3603 C 13 C -20.4748 1.6336 31.9631 C 14 N -19.3192 -0.4368 32.2747 N 15 S -18.7062 -1.6102 34.5933 S 16 O -18.7134 -1.1713 36.1227 O 17 O -17.1648 -1.8052 34.2513 O 18 N -22.5136 -4.7912 33.4480 N 19 C -23.5797 -5.4102 33.9438 C 20 O -24.5933 -4.7799 34.2376 O 21 C -23.5677 -6.8628 34.0888 C 22 C -24.2656 -7.5482 32.8748 C 23 C -24.4575 -9.0999 32.9830 C 24 C -25.4259 -9.6168 31.8842 C 25 C -23.1215 -9.8886 32.9116 C 26 N -24.2145 -7.2054 35.3293 N 27 C -23.6770 -7.7953 36.3870 C 28 O -22.5034 -8.1424 36.3979 O 29 C -24.4429 -8.0047 37.5170 C 30 C -24.0332 -8.5795 38.7263 C 31 O -25.7538 -7.6659 37.6295 O 32 C -26.1798 -8.0058 38.8700 C 33 C -25.1254 -8.5798 39.5752 C 34 C -25.2928 -9.0330 40.8945 C 35 C -26.5622 -8.9012 41.4988 C 36 C -27.6355 -8.3215 40.7854 C 37 C -27.4479 -7.8683 39.4626 C 38 H -23.1460 -3.0023 32.6752 H 39 H -22.0627 -1.5637 34.4391 H 40 H -23.4139 -2.5245 34.9583 H 41 H -21.4121 -2.3151 36.5454 H 42 H -22.1293 -3.9021 36.3466 H 43 H -19.5160 -3.6779 36.4022 H 44 H -20.2685 -4.7989 35.3113 H 45 H -19.7327 -4.6623 33.0371 H 46 H -18.9697 -3.2479 32.3757 H 47 H -19.7893 0.3538 30.4239 H 48 H -20.0550 0.9151 35.2159 H 49 H -20.9995 2.6090 33.7620 H 50 H -20.8751 2.3400 31.3417 H 51 H -21.7961 -5.3686 33.1336 H 52 H -22.5284 -7.2064 34.0974 H 53 H -25.2490 -7.0837 32.7511 H 54 H -23.6938 -7.3265 31.9687 H 55 H -24.9274 -9.3214 33.9484 H 56 H -26.3756 -9.0812 31.9293 H 57 H -25.6335 -10.6757 32.0353 H 58 H -24.9952 -9.4784 30.8895 H 59 H -22.6559 -9.7777 31.9308 H 60 H -23.3050 -10.9468 33.0902 H 61 H -22.4227 -9.5431 33.6692 H 62 H -25.1482 -6.9579 35.4078 H 63 H -23.1039 -8.9307 38.9525 H 64 H -24.5146 -9.4529 41.4055 H 65 H -26.7061 -9.2293 42.4577 H 66 H -28.5535 -8.2341 41.2293 H 67 H -28.2268 -7.4572 38.9390 H @BOND 1 1 2 1 2 1 6 1 3 1 7 2 4 2 3 1 5 2 18 1 6 3 4 1 7 4 5 1 8 5 8 1 9 6 8 1 10 8 15 1 11 9 11 2 12 9 14 1 13 9 15 1 14 10 13 1 15 10 14 2 16 11 12 1 17 12 13 2 18 15 16 2 19 15 17 2 20 18 19 am 21 19 20 2 22 19 21 1 23 21 22 1 24 21 26 1 25 22 23 1 26 23 24 1 27 23 25 1 28 26 27 am 29 27 28 2 30 27 29 1 31 29 30 2 32 29 31 1 33 30 33 1 34 31 32 1 35 32 33 2 36 32 37 1 37 33 34 1 38 34 35 2 39 35 36 1 40 36 37 2 41 2 38 1 42 3 39 1 43 3 40 1 44 4 41 1 45 4 42 1 46 5 43 1 47 5 44 1 48 6 45 1 49 6 46 1 50 10 47 1 51 11 48 1 52 12 49 1 53 13 50 1 54 18 51 1 55 21 52 1 56 22 53 1 57 22 54 1 58 23 55 1 59 24 56 1 60 24 57 1 61 24 58 1 62 25 59 1 63 25 60 1 64 25 61 1 65 26 62 1 66 30 63 1 67 34 64 1 68 35 65 1 69 36 66 1 70 37 67 1 @PROPERTY_DATA Total_Score | 7.3232 Crash | -1.3071 Polar | 2.3299 FragIndex | 1 FragRMSD | 1.133