@MOLECULE 125519 58 61 1 SMALL USER_CHARGES @ATOM 1 F1 -0.1340 -6.4274 1.1316 F 1 noname -0.1465 2 C1 -0.7250 -5.4819 0.4612 C.2 1 noname 0.0783 3 C2 -1.6592 -5.7564 -0.5779 C.2 1 noname 0.0786 4 C3 -0.4810 -4.0994 0.7172 C.2 1 noname 0.0227 5 O1 -1.9495 -7.0384 -0.8856 O.3 1 noname -0.2346 6 N1 -2.2731 -4.7377 -1.2757 N.2 1 noname -0.2146 7 C4 -1.1181 -3.0410 -0.0037 C.2 1 noname 0.0043 8 C5 -3.0482 -7.4766 -0.1001 C.3 1 noname 0.0441 9 C6 -2.0335 -3.4115 -1.0237 C.2 1 noname 0.0024 10 N2 -0.7609 -1.7821 0.3831 N.3 1 noname 0.0132 11 C7 -0.9030 -0.4259 0.2075 C.2 1 noname 0.0506 12 N3 0.0202 0.0665 1.1123 N.2 1 noname -0.2489 13 C8 -1.6723 0.4903 -0.6219 C.2 1 noname 0.0033 14 C9 0.2895 1.3926 1.2861 C.2 1 noname 0.0095 15 C10 -2.6337 0.4035 -1.7145 C.2 1 noname 0.0271 16 C11 -1.4082 1.8492 -0.3377 C.2 1 noname -0.0103 17 C12 -0.4444 2.3400 0.5414 C.2 1 noname -0.0325 18 N4 -3.1744 1.5299 -2.3519 N.2 1 noname -0.2618 19 C13 -3.0522 -0.8594 -2.1860 C.2 1 noname -0.0088 20 C14 -0.2730 3.8202 0.7022 C.3 1 noname 0.0338 21 C15 -4.0858 1.5217 -3.3806 C.2 1 noname 0.0544 22 C16 -3.9900 -0.9022 -3.2423 C.2 1 noname 0.0386 23 N5 -1.1692 4.4222 1.7761 N.3 1 noname -0.2919 24 C17 -0.1826 4.5981 -0.6695 C.3 1 noname -0.0453 25 N6 -4.4592 0.2708 -3.7805 N.2 1 noname -0.2517 26 C18 -4.6077 2.7410 -3.9909 C.3 1 noname 0.0669 27 N7 -4.4186 -2.0802 -3.7159 N.3 1 noname -0.1161 28 C19 -1.4650 3.5878 3.0341 C.3 1 noname 0.0225 29 C20 -0.9011 5.8999 1.9999 C.3 1 noname 0.0225 30 C21 -1.4187 4.3589 4.3987 C.3 1 noname 0.0595 31 C22 -0.0083 6.1200 3.2544 C.3 1 noname 0.0595 32 O2 -0.5142 5.5052 4.4762 O.3 1 noname -0.3786 33 H1 0.2278 -3.8387 1.5032 H 1 noname 0.0672 34 H2 -2.8013 -7.3781 0.9570 H 1 noname 0.0535 35 H3 -3.9231 -6.8674 -0.3272 H 1 noname 0.0535 36 H4 -3.2637 -8.5207 -0.3272 H 1 noname 0.0535 37 H5 -2.5597 -2.6674 -1.6216 H 1 noname 0.0857 38 H6 -0.0959 -1.9117 1.1321 H 1 noname 0.1358 39 H7 1.0640 1.6849 1.9952 H 1 noname 0.0843 40 H8 -2.0118 2.5979 -0.8507 H 1 noname 0.0634 41 H9 -2.6616 -1.7770 -1.7460 H 1 noname 0.0679 42 H10 0.7096 3.9212 1.1633 H 1 noname 0.0515 43 H11 -0.1286 3.8826 -1.4900 H 1 noname 0.0250 44 H12 -1.0665 5.2242 -0.7910 H 1 noname 0.0250 45 H13 0.7096 5.2242 -0.6740 H 1 noname 0.0250 46 H14 -4.9066 3.4394 -3.2092 H 1 noname 0.0312 47 H15 -3.8348 3.1972 -4.6096 H 1 noname 0.0312 48 H16 -5.4712 2.4968 -4.6096 H 1 noname 0.0312 49 H17 -5.4021 -2.2250 -3.8944 H 1 noname 0.1257 50 H18 -3.7582 -2.8232 -3.8944 H 1 noname 0.1257 51 H19 -2.4969 3.2570 2.9163 H 1 noname 0.0454 52 H20 -0.6597 2.8547 3.0813 H 1 noname 0.0454 53 H21 -0.3241 6.2350 1.1380 H 1 noname 0.0454 54 H22 -1.8689 6.3519 2.2169 H 1 noname 0.0454 55 H23 -2.4061 4.7977 4.5422 H 1 noname 0.0579 56 H24 -1.0191 3.6631 5.1364 H 1 noname 0.0579 57 H25 0.9358 5.6092 3.0650 H 1 noname 0.0579 58 H26 -0.0166 7.1893 3.4656 H 1 noname 0.0579 @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 1 8 6 9 2 9 7 10 1 10 7 9 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 2 19 15 19 1 20 16 17 1 21 20 17 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 21 26 1 28 22 27 1 29 22 25 1 30 23 28 1 31 23 29 1 32 28 30 1 33 29 31 1 34 30 32 1 35 31 32 1 36 4 33 1 37 8 34 1 38 8 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 14 39 1 43 16 40 1 44 19 41 1 45 20 42 1 46 24 43 1 47 24 44 1 48 24 45 1 49 26 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 29 53 1 57 29 54 1 58 30 55 1 59 30 56 1 60 31 57 1 61 31 58 1 @SUBSTRUCTURE 1 noname 1