@MOLECULE 174735 61 65 1 SMALL USER_CHARGES @ATOM 1 O1 5.7373 3.7477 -5.4510 O.2 1 noname -0.1447 2 N1 4.8691 3.6480 -4.6806 N.2 1 noname -0.0141 3 O2 3.7019 4.0244 -4.9909 O.3 1 noname -0.1447 4 C1 5.1006 3.1481 -3.4976 C.2 1 noname 0.0475 5 C2 4.0531 3.0165 -2.5384 C.2 1 noname 0.0645 6 C3 6.4113 2.7163 -3.1250 C.2 1 noname 0.0432 7 C4 4.3232 2.4554 -1.2315 C.2 1 noname 0.0095 8 C5 6.7073 2.1722 -1.8356 C.2 1 noname -0.0204 9 C6 3.2952 2.3009 -0.2602 C.2 1 noname 0.0832 10 C7 5.6501 2.0474 -0.8886 C.2 1 noname 0.0130 11 N2 3.4638 1.8122 1.0060 N.2 1 noname -0.2161 12 N3 2.0524 2.6790 -0.5952 N.2 1 noname -0.2231 13 C8 2.4565 1.7545 1.9187 C.2 1 noname 0.0565 14 C9 1.0062 2.6812 0.2535 C.2 1 noname 0.0618 15 N4 2.6860 1.2389 3.1656 N.2 1 noname -0.2040 16 C10 1.1619 2.2467 1.5821 C.2 1 noname 0.0090 17 N5 -0.0912 3.2024 -0.2672 N.3 1 noname -0.0854 18 C11 1.7273 1.1983 4.1455 C.2 1 noname 0.0301 19 C12 0.1598 2.2516 2.5965 C.2 1 noname -0.0086 20 C13 -1.0656 2.3519 -0.8912 C.3 1 noname 0.0365 21 C14 -0.0644 4.6271 -0.3917 C.3 1 noname 0.0284 22 C15 2.0196 0.6433 5.3859 C.2 1 noname -0.0382 23 C16 0.4332 1.7265 3.8865 C.2 1 noname -0.0094 24 C17 -1.7499 3.0577 -2.1185 C.3 1 noname 0.0625 25 C18 -2.1330 1.9622 0.1333 C.3 1 noname -0.0469 26 C19 -0.0633 4.9385 -1.9215 C.3 1 noname 0.0599 27 C20 2.9558 -0.3792 5.4866 C.2 1 noname -0.0113 28 C21 1.3757 1.1108 6.5256 C.2 1 noname -0.0221 29 O3 -0.9887 4.1382 -2.7308 O.3 1 noname -0.3783 30 C22 3.2481 -0.9342 6.7270 C.2 1 noname -0.0052 31 C23 1.6680 0.5558 7.7660 C.2 1 noname -0.0188 32 C24 2.6042 -0.4667 7.8667 C.2 1 noname 0.0214 33 C25 4.2315 -2.0082 6.8328 C.3 1 noname 0.0708 34 O4 2.8881 -1.0057 9.0715 O.3 1 noname -0.2736 35 O5 5.2926 -1.5964 7.6818 O.3 1 noname -0.3914 36 C26 2.0176 -2.1003 9.3173 C.3 1 noname 0.0423 37 H1 3.0480 3.3442 -2.8036 H 1 noname 0.0654 38 H2 7.2173 2.8056 -3.8533 H 1 noname 0.0647 39 H3 7.7193 1.8587 -1.5795 H 1 noname 0.0623 40 H4 5.8570 1.6388 0.1005 H 1 noname 0.0630 41 H5 -0.8273 2.6617 2.3833 H 1 noname 0.0632 42 H6 -0.4867 1.4833 -1.2048 H 1 noname 0.0492 43 H7 -1.0004 4.9835 0.0384 H 1 noname 0.0459 44 H8 0.8872 4.9474 0.0324 H 1 noname 0.0459 45 H9 -0.3337 1.7289 4.6611 H 1 noname 0.0645 46 H10 -1.8289 2.3124 -2.9099 H 1 noname 0.0582 47 H11 -2.6465 3.5502 -1.7422 H 1 noname 0.0582 48 H12 -1.7401 2.1056 1.1398 H 1 noname 0.0247 49 H13 -3.0149 2.5876 -0.0051 H 1 noname 0.0247 50 H14 -2.4044 0.9156 -0.0051 H 1 noname 0.0247 51 H15 -0.4255 5.9605 -2.0331 H 1 noname 0.0580 52 H16 0.9235 4.6661 -2.2957 H 1 noname 0.0580 53 H17 3.4607 -0.7458 4.5929 H 1 noname 0.0634 54 H18 0.6416 1.9126 6.4467 H 1 noname 0.0630 55 H19 1.1631 0.9224 8.6598 H 1 noname 0.0650 56 H20 3.7446 -2.8440 7.3352 H 1 noname 0.0615 57 H21 4.6673 -2.1461 5.8433 H 1 noname 0.0615 58 H22 5.0273 -1.6994 8.5986 H 1 noname 0.2105 59 H23 1.9056 -2.2411 10.3923 H 1 noname 0.0535 60 H24 1.0429 -1.8960 8.8741 H 1 noname 0.0535 61 H25 2.4360 -3.0040 8.8741 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 1 9 7 10 2 10 8 10 1 11 9 11 2 12 9 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 17 1 18 14 16 1 19 15 18 1 20 16 19 2 21 20 17 1 22 17 21 1 23 18 22 1 24 18 23 2 25 19 23 1 26 20 24 1 27 20 25 1 28 21 26 1 29 22 27 2 30 22 28 1 31 24 29 1 32 26 29 1 33 27 30 1 34 28 31 2 35 30 32 2 36 30 33 1 37 31 32 1 38 32 34 1 39 33 35 1 40 34 36 1 41 5 37 1 42 6 38 1 43 8 39 1 44 10 40 1 45 19 41 1 46 20 42 1 47 21 43 1 48 21 44 1 49 23 45 1 50 24 46 1 51 24 47 1 52 25 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 27 53 1 58 28 54 1 59 31 55 1 60 33 56 1 61 33 57 1 62 35 58 1 63 36 59 1 64 36 60 1 65 36 61 1 @SUBSTRUCTURE 1 noname 1