@MOLECULE 111715 60 62 1 SMALL USER_CHARGES @ATOM 1 O1 6.0842 -5.8427 1.9905 O.2 1 noname -0.2968 2 C1 5.7492 -4.7335 2.4597 C.2 1 noname 0.0374 3 N1 4.4622 -4.4847 2.7378 N.3 1 noname -0.0802 4 C2 6.7603 -3.7091 2.7046 C.3 1 noname 0.0235 5 C3 4.0845 -3.2335 3.2669 C.3 1 noname 0.0056 6 C4 7.7901 -4.2378 3.7050 C.3 1 noname -0.0388 7 C5 2.5712 -3.2107 3.4915 C.3 1 noname -0.0259 8 C6 8.8496 -3.1643 3.9616 C.3 1 noname -0.0623 9 C7 7.0905 -4.5886 5.0197 C.3 1 noname -0.0623 10 C8 2.1760 -4.3427 4.4963 C.3 1 noname -0.0358 11 C9 2.1089 -1.7448 3.7777 C.3 1 noname -0.0358 12 C10 1.0034 -4.0068 5.4847 C.3 1 noname 0.0048 13 C11 1.4222 -1.5533 5.1599 C.3 1 noname 0.0048 14 N2 0.5126 -2.6415 5.4310 N.3 1 noname -0.0900 15 C12 -0.8176 -2.3277 5.4661 C.2 1 noname 0.0559 16 N3 -1.4094 -2.0880 4.2503 N.2 1 noname -0.2414 17 C13 -1.5458 -2.1425 6.6809 C.2 1 noname 0.0211 18 C14 -2.6849 -1.6270 4.1296 C.2 1 noname 0.0406 19 C15 -1.0331 -2.3840 7.8552 C.1 1 noname -0.0116 20 C16 -2.8694 -1.6570 6.5364 C.2 1 noname 0.0305 21 N4 -3.3743 -1.4169 5.2878 N.2 1 noname -0.2628 22 C17 -0.5510 -2.6161 8.9165 C.1 1 noname -0.0264 23 C18 -3.6924 -1.4136 7.7175 C.3 1 noname 0.0410 24 C19 -0.0299 -2.8666 10.0551 C.2 1 noname -0.0258 25 C20 1.2581 -3.4711 10.1253 C.2 1 noname 0.0130 26 C21 -0.7467 -2.5365 11.2493 C.2 1 noname -0.0243 27 N5 1.7757 -3.7202 11.3770 N.2 1 noname -0.2633 28 C22 -0.1843 -2.8069 12.5344 C.2 1 noname -0.0315 29 C23 1.1057 -3.4120 12.5538 C.2 1 noname 0.0173 30 N6 1.6836 -3.6891 13.7306 N.3 1 noname -0.1209 31 H1 3.7950 -5.2202 2.5535 H 1 noname 0.1309 32 H2 7.2717 -3.5594 1.7537 H 1 noname 0.0363 33 H3 6.2370 -2.8787 3.1786 H 1 noname 0.0363 34 H4 4.5732 -3.1721 4.2393 H 1 noname 0.0435 35 H5 4.3236 -2.5075 2.4899 H 1 noname 0.0435 36 H6 8.2673 -5.1294 3.2982 H 1 noname 0.0302 37 H7 2.0171 -3.4734 2.5903 H 1 noname 0.0317 38 H8 8.9801 -3.0321 5.0357 H 1 noname 0.0233 39 H9 9.7952 -3.4732 3.5160 H 1 noname 0.0233 40 H10 8.5284 -2.2229 3.5160 H 1 noname 0.0233 41 H11 7.0351 -5.6721 5.1239 H 1 noname 0.0233 42 H12 7.6548 -4.1717 5.8540 H 1 noname 0.0233 43 H13 6.0834 -4.1717 5.0178 H 1 noname 0.0233 44 H14 1.8082 -5.1611 3.8774 H 1 noname 0.0283 45 H15 3.0537 -4.4875 5.1261 H 1 noname 0.0283 46 H16 3.0195 -1.1471 3.8160 H 1 noname 0.0283 47 H17 1.3425 -1.5235 3.0349 H 1 noname 0.0283 48 H18 0.1460 -4.6056 5.1773 H 1 noname 0.0435 49 H19 1.4009 -4.1026 6.4951 H 1 noname 0.0435 50 H20 2.1921 -1.6263 5.9280 H 1 noname 0.0435 51 H21 0.7944 -0.6642 5.1003 H 1 noname 0.0435 52 H22 -3.1319 -1.4357 3.1541 H 1 noname 0.1062 53 H23 -3.9951 -2.3663 8.1520 H 1 noname 0.0296 54 H24 -3.1180 -0.8464 8.4500 H 1 noname 0.0296 55 H25 -4.5784 -0.8464 7.4324 H 1 noname 0.0296 56 H26 1.8355 -3.7373 9.2399 H 1 noname 0.0853 57 H27 -1.7313 -2.0743 11.1793 H 1 noname 0.0637 58 H28 -0.7137 -2.5632 13.4555 H 1 noname 0.0656 59 H29 2.6865 -3.7935 13.7885 H 1 noname 0.1257 60 H30 1.1163 -3.7935 14.5596 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 10 12 1 12 11 13 1 13 12 14 1 14 13 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 1 20 17 20 2 21 18 21 2 22 19 22 3 23 20 23 1 24 20 21 1 25 22 24 1 26 24 25 2 27 24 26 1 28 25 27 1 29 26 28 2 30 27 29 2 31 28 29 1 32 29 30 1 33 3 31 1 34 4 32 1 35 4 33 1 36 5 34 1 37 5 35 1 38 6 36 1 39 7 37 1 40 8 38 1 41 8 39 1 42 8 40 1 43 9 41 1 44 9 42 1 45 9 43 1 46 10 44 1 47 10 45 1 48 11 46 1 49 11 47 1 50 12 48 1 51 12 49 1 52 13 50 1 53 13 51 1 54 18 52 1 55 23 53 1 56 23 54 1 57 23 55 1 58 25 56 1 59 26 57 1 60 28 58 1 61 30 59 1 62 30 60 1 @SUBSTRUCTURE 1 noname 1