@MOLECULE 88163056 46 45 1 SMALL USER_CHARGES @ATOM 1 O1 0.3174 0.5961 -0.7237 O.2 1 noname -0.2902 2 O2 1.2226 3.4101 1.1423 O.2 1 noname -0.2924 3 N1 -0.9674 1.6482 0.7848 N.3 1 noname -0.0666 4 N2 -1.8829 -1.2335 -0.8135 N.3 1 noname -0.3203 5 N3 -0.4132 4.9131 1.4556 N.3 1 noname -0.0852 6 N4 -6.8027 3.0552 -1.7389 N.3 1 noname -0.3304 7 N5 0.4091 -6.3891 2.4677 N.3 1 noname -0.3304 8 C1 -0.8530 2.9084 0.1628 C.3 1 noname 0.0875 9 C2 -2.2340 3.5611 0.0750 C.3 1 noname -0.0288 10 C3 -1.2568 -0.7304 0.4082 C.3 1 noname 0.0789 11 C4 -0.2243 -1.7435 0.9065 C.3 1 noname -0.0294 12 C5 -3.1680 2.6700 -0.7461 C.3 1 noname -0.0501 13 C6 -0.9172 -3.0757 1.1998 C.3 1 noname -0.0501 14 C7 -4.5491 3.3226 -0.8339 C.3 1 noname -0.0408 15 C8 -0.5956 0.5408 0.1283 C.2 1 noname 0.0490 16 C9 0.1154 -4.0888 1.6982 C.3 1 noname -0.0408 17 C10 0.0383 3.7588 0.9464 C.2 1 noname 0.0413 18 C11 -5.4831 2.4315 -1.6551 C.3 1 noname -0.0076 19 C12 -0.5776 -5.4210 1.9915 C.3 1 noname -0.0076 20 H1 -0.4461 2.7828 -0.8406 H 1 noname 0.0566 21 H2 -2.6409 3.6868 1.0784 H 1 noname 0.0287 22 H3 -2.1456 4.5353 -0.4058 H 1 noname 0.0287 23 H4 -2.0194 -0.5827 1.1729 H 1 noname 0.0559 24 H5 0.2425 -1.3685 1.8173 H 1 noname 0.0287 25 H6 0.5383 -1.8913 0.1418 H 1 noname 0.0287 26 H7 -3.2565 1.6958 -0.2653 H 1 noname 0.0268 27 H8 -2.7612 2.5443 -1.7495 H 1 noname 0.0268 28 H9 -1.6797 -2.9280 1.9646 H 1 noname 0.0268 29 H10 -1.3839 -3.4508 0.2890 H 1 noname 0.0268 30 H11 -1.3153 1.5829 1.6879 H 1 noname 0.1318 31 H12 -4.9559 3.4483 0.1695 H 1 noname 0.0279 32 H13 -4.4606 4.2968 -1.3147 H 1 noname 0.0279 33 H14 0.5821 -3.7138 2.6090 H 1 noname 0.0279 34 H15 0.8779 -4.2365 0.9334 H 1 noname 0.0279 35 H16 -5.5715 1.4573 -1.1742 H 1 noname 0.0425 36 H17 -5.0762 2.3058 -2.6584 H 1 noname 0.0425 37 H18 -1.3401 -5.2733 2.7562 H 1 noname 0.0425 38 H19 -1.0443 -5.7960 1.0806 H 1 noname 0.0425 39 H20 -2.5726 -0.5568 -1.1464 H 1 noname 0.1191 40 H21 -2.3457 -2.1233 -0.6176 H 1 noname 0.1191 41 H22 -1.3322 5.1837 1.3036 H 1 noname 0.1271 42 H23 0.1789 5.4781 1.9763 H 1 noname 0.1271 43 H24 -7.4266 2.4599 -2.2874 H 1 noname 0.1184 44 H25 -7.1842 3.1730 -0.7981 H 1 noname 0.1184 45 H26 -0.0538 -7.2789 2.6636 H 1 noname 0.1184 46 H27 0.8467 -6.0374 3.3217 H 1 noname 0.1184 @BOND 1 1 15 2 2 2 17 2 3 8 3 1 4 3 15 1 5 3 30 1 6 10 4 1 7 4 39 1 8 4 40 1 9 5 17 1 10 5 41 1 11 5 42 1 12 6 18 1 13 6 43 1 14 6 44 1 15 7 19 1 16 7 45 1 17 7 46 1 18 8 9 1 19 8 17 1 20 8 20 1 21 9 12 1 22 9 21 1 23 9 22 1 24 10 11 1 25 10 15 1 26 10 23 1 27 11 13 1 28 11 24 1 29 11 25 1 30 12 14 1 31 12 26 1 32 12 27 1 33 13 16 1 34 13 28 1 35 13 29 1 36 14 18 1 37 14 31 1 38 14 32 1 39 16 19 1 40 16 33 1 41 16 34 1 42 18 35 1 43 18 36 1 44 19 37 1 45 19 38 1 @SUBSTRUCTURE 1 noname 1