@MOLECULE BindingDB_50057706 92 92 0 0 0 SMALL NO_CHARGES @ATOM 1 C 17.2062 41.8270 31.7033 C 2 C 18.8302 44.3774 31.7910 C 3 C 16.5218 40.6164 31.2580 C 4 N 17.7591 44.7928 32.4611 N 5 N 18.4928 42.0319 31.4357 N 6 C 17.1442 46.0944 32.4810 C 7 N 15.8195 40.9090 30.0360 N 8 C 16.6171 46.5157 31.1842 C 9 C 19.3318 43.0314 32.0387 C 10 C 14.5183 40.7550 29.8231 C 11 O 16.5817 42.6238 32.4062 O 12 O 19.4012 45.1202 31.0050 O 13 C 17.9780 47.1704 33.2499 C 14 O 15.4320 46.8032 31.0663 O 15 O 13.7877 40.2758 30.6850 O 16 N 17.3540 46.6237 30.1088 N 17 C 19.4174 47.2920 32.8852 C 18 C 17.4550 39.3883 31.0814 C 19 N 23.4699 40.1598 33.9213 N 20 N 16.1063 45.1047 26.0570 N 21 O 16.6945 38.1842 30.9633 O 22 C 13.9791 41.1460 28.5257 C 23 C 20.8113 42.8147 31.5738 C 24 C 23.6497 40.1902 32.4614 C 25 C 15.1288 45.8656 26.8519 C 26 C 19.8251 48.1202 31.8139 C 27 C 20.4066 46.5906 33.6158 C 28 C 12.6109 40.5219 28.1005 C 29 C 21.4375 41.4772 32.0556 C 30 C 14.3462 44.9441 27.8129 C 31 C 22.9752 41.4262 31.8223 C 32 C 10.9975 43.1912 30.2554 C 33 C 11.3599 44.6970 30.1812 C 34 C 12.8887 44.9877 30.0002 C 35 C 13.3042 45.7117 28.6733 C 36 C 11.3724 40.9631 28.9374 C 37 C 11.0506 42.4821 28.8684 C 38 C 21.7656 46.6965 33.2716 C 39 C 21.1847 48.2261 31.4698 C 40 C 22.1542 47.5168 32.1973 C 41 H 15.8111 40.3311 32.0468 H 42 H 17.3673 44.1431 33.0625 H 43 H 18.9321 41.3837 30.8641 H 44 H 16.2719 45.9242 33.1226 H 45 H 16.3564 41.2397 29.2993 H 46 H 19.3373 42.8643 33.1259 H 47 H 17.4877 48.1369 33.1386 H 48 H 17.9133 46.9364 34.3203 H 49 H 16.9417 46.8915 29.2636 H 50 H 18.2874 46.3959 30.1310 H 51 H 18.0694 39.5017 30.1832 H 52 H 18.1074 39.2862 31.9566 H 53 H 23.9321 40.9719 34.3471 H 54 H 23.8896 39.2967 34.2786 H 55 H 22.4726 40.1738 34.1512 H 56 H 16.6774 44.5220 26.6754 H 57 H 16.7125 45.7533 25.5503 H 58 H 15.6124 44.5092 25.3861 H 59 H 16.3040 38.0404 31.8521 H 60 H 13.9000 42.2354 28.5004 H 61 H 14.7015 40.8622 27.7568 H 62 H 20.8679 42.8500 30.4807 H 63 H 21.4256 43.6344 31.9689 H 64 H 24.7266 40.2095 32.2588 H 65 H 23.2414 39.2685 32.0338 H 66 H 15.6659 46.6251 27.4206 H 67 H 14.4428 46.3643 26.1631 H 68 H 19.1334 48.6421 31.2691 H 69 H 20.1407 45.9777 34.3930 H 70 H 12.4181 40.7687 27.0503 H 71 H 12.6966 39.4351 28.1628 H 72 H 21.2291 41.3631 33.1232 H 73 H 20.9678 40.6428 31.5249 H 74 H 13.8363 44.1815 27.2233 H 75 H 15.0617 44.4407 28.4710 H 76 H 23.4404 42.3284 32.2414 H 77 H 23.1772 41.4081 30.7460 H 78 H 11.6830 42.7149 30.9695 H 79 H 9.9851 43.0875 30.6618 H 80 H 10.7730 45.1453 29.3770 H 81 H 11.0202 45.1682 31.1081 H 82 H 13.2179 45.6027 30.8509 H 83 H 13.4608 44.0565 30.0968 H 84 H 13.7268 46.6877 28.9345 H 85 H 12.4300 45.9107 28.0523 H 86 H 10.4941 40.4085 28.5840 H 87 H 11.5202 40.6557 29.9741 H 88 H 10.0867 42.6195 28.3678 H 89 H 11.7910 42.9788 28.2438 H 90 H 22.4675 46.1681 33.7892 H 91 H 21.4638 48.8188 30.6864 H 92 H 23.1383 47.5838 31.9382 H @BOND 1 1 3 1 2 1 5 am 3 1 11 2 4 2 4 am 5 2 9 1 6 2 12 2 7 3 7 1 8 3 18 1 9 4 6 1 10 5 9 1 11 6 8 1 12 6 13 1 13 7 10 am 14 8 14 2 15 8 16 am 16 9 23 1 17 10 15 2 18 10 22 1 19 13 17 1 20 17 26 2 21 17 27 1 22 18 21 1 23 19 24 1 24 20 25 1 25 22 28 1 26 23 29 1 27 24 31 1 28 25 30 1 29 26 39 1 30 27 38 2 31 28 36 1 32 29 31 1 33 30 35 1 34 32 33 1 35 32 37 1 36 33 34 1 37 34 35 1 38 36 37 1 39 38 40 1 40 39 40 2 41 3 41 1 42 4 42 1 43 5 43 1 44 6 44 1 45 7 45 1 46 9 46 1 47 13 47 1 48 13 48 1 49 16 49 1 50 16 50 1 51 18 51 1 52 18 52 1 53 19 53 1 54 19 54 1 55 19 55 1 56 20 56 1 57 20 57 1 58 20 58 1 59 21 59 1 60 22 60 1 61 22 61 1 62 23 62 1 63 23 63 1 64 24 64 1 65 24 65 1 66 25 66 1 67 25 67 1 68 26 68 1 69 27 69 1 70 28 70 1 71 28 71 1 72 29 72 1 73 29 73 1 74 30 74 1 75 30 75 1 76 31 76 1 77 31 77 1 78 32 78 1 79 32 79 1 80 33 80 1 81 33 81 1 82 34 82 1 83 34 83 1 84 35 84 1 85 35 85 1 86 36 86 1 87 36 87 1 88 37 88 1 89 37 89 1 90 38 90 1 91 39 91 1 92 40 92 1 @PROPERTY_DATA Total_Score | 7.2309 Crash | -3.4414 Polar | 2.5825 FragIndex | 1 FragRMSD | 0.555