@MOLECULE 116105 56 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.5711 -5.8954 -3.7710 Cl 1 noname -0.0713 2 C1 -0.1588 -4.3033 -4.1470 C.2 1 noname 0.0352 3 C2 0.8856 -3.6051 -3.4624 C.2 1 noname 0.0289 4 C3 -0.8263 -3.5694 -5.1638 C.2 1 noname 0.0134 5 C4 1.6394 -4.4380 -2.5054 C.2 1 noname 0.0272 6 C5 1.2204 -2.2357 -3.7240 C.2 1 noname -0.0008 7 C6 -0.4870 -2.1952 -5.5001 C.2 1 noname -0.0047 8 O1 1.3440 -5.6456 -2.3751 O.2 1 noname -0.2925 9 N1 2.7406 -3.8656 -1.6966 N.3 1 noname -0.0601 10 C7 0.5385 -1.5474 -4.7464 C.2 1 noname -0.0162 11 C8 -1.1431 -1.4306 -6.5482 C.2 1 noname 0.0475 12 C9 3.8160 -2.9758 -2.2422 C.3 1 noname 0.0645 13 C10 2.8198 -4.2580 -0.2601 C.3 1 noname 0.0228 14 N2 -0.6979 -0.1373 -6.8061 N.2 1 noname -0.2227 15 C11 -2.2431 -1.9033 -7.3458 C.2 1 noname 0.0402 16 C12 3.6899 -1.7606 -1.3987 C.2 1 noname 0.0145 17 C13 2.9159 -2.9889 0.6445 C.3 1 noname 0.0321 18 C14 -1.2438 0.6848 -7.7461 C.2 1 noname 0.0454 19 C15 -2.7811 -3.0773 -7.2451 C.1 1 noname -0.0101 20 C16 -2.7984 -1.0436 -8.3115 C.2 1 noname 0.0369 21 N3 3.8258 -0.4746 -1.7500 N.2 1 noname -0.1578 22 N4 3.3262 -1.8191 -0.0978 N.3 1 noname 0.0028 23 N5 -2.2870 0.2077 -8.4768 N.2 1 noname -0.2313 24 C17 -3.1777 -4.1845 -7.0419 C.1 1 noname -0.0269 25 C18 -3.9189 -1.4915 -9.1334 C.3 1 noname 0.0467 26 N6 3.6202 0.2320 -0.6814 N.2 1 noname -0.1645 27 C19 3.3230 -0.5619 0.3649 C.2 1 noname 0.0025 28 C20 -3.6009 -5.3972 -6.7988 C.2 1 noname -0.0258 29 C21 -3.5175 -1.4500 -10.6092 C.3 1 noname -0.0597 30 C22 -4.4567 -5.6345 -5.6854 C.2 1 noname 0.0129 31 C23 -3.2509 -6.4509 -7.6953 C.2 1 noname -0.0243 32 N7 -4.9165 -6.9227 -5.5459 N.2 1 noname -0.2633 33 C24 -3.7442 -7.7678 -7.5200 C.2 1 noname -0.0315 34 C25 -4.6023 -7.9672 -6.3980 C.2 1 noname 0.0173 35 N8 -5.1121 -9.1844 -6.1653 N.3 1 noname -0.1209 36 H1 -1.6252 -4.0776 -5.7037 H 1 noname 0.0645 37 H2 1.9894 -1.7205 -3.1484 H 1 noname 0.0631 38 H3 0.8049 -0.5113 -4.9548 H 1 noname 0.0629 39 H4 4.7816 -3.4354 -2.0311 H 1 noname 0.0517 40 H5 3.5526 -2.7065 -3.2650 H 1 noname 0.0517 41 H6 1.8729 -4.7484 -0.0341 H 1 noname 0.0452 42 H7 3.7562 -4.8056 -0.1536 H 1 noname 0.0452 43 H8 1.9100 -2.7568 0.9944 H 1 noname 0.0487 44 H9 3.7178 -3.1567 1.3635 H 1 noname 0.0487 45 H10 -0.8585 1.6915 -7.9083 H 1 noname 0.1061 46 H11 -4.0876 -2.5350 -8.8673 H 1 noname 0.0329 47 H12 -4.7107 -0.7569 -8.9868 H 1 noname 0.0329 48 H13 3.1191 -0.2477 1.3885 H 1 noname 0.1036 49 H14 -3.4149 -2.4675 -10.9866 H 1 noname 0.0234 50 H15 -4.2846 -0.9266 -11.1798 H 1 noname 0.0234 51 H16 -2.5671 -0.9266 -10.7127 H 1 noname 0.0234 52 H17 -4.7471 -4.8640 -4.9712 H 1 noname 0.0853 53 H18 -2.5891 -6.2443 -8.5364 H 1 noname 0.0637 54 H19 -3.4808 -8.5749 -8.2037 H 1 noname 0.0656 55 H20 -6.1110 -9.3053 -6.0777 H 1 noname 0.1257 56 H21 -4.4974 -9.9810 -6.0777 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 2 22 16 22 1 23 17 22 1 24 18 23 2 25 19 24 3 26 20 25 1 27 20 23 1 28 21 26 1 29 22 27 1 30 24 28 1 31 25 29 1 32 26 27 2 33 28 30 2 34 28 31 1 35 30 32 1 36 31 33 2 37 32 34 2 38 33 34 1 39 34 35 1 40 4 36 1 41 6 37 1 42 10 38 1 43 12 39 1 44 12 40 1 45 13 41 1 46 13 42 1 47 17 43 1 48 17 44 1 49 18 45 1 50 25 46 1 51 25 47 1 52 27 48 1 53 29 49 1 54 29 50 1 55 29 51 1 56 30 52 1 57 31 53 1 58 33 54 1 59 35 55 1 60 35 56 1 @SUBSTRUCTURE 1 noname 1