@MOLECULE 174413 62 67 1 SMALL USER_CHARGES @ATOM 1 O1 -4.9456 -7.2995 3.4036 O.2 1 noname -0.2955 2 C1 -5.7280 -7.0590 4.3483 C.2 1 noname 0.0155 3 N1 -6.6385 -7.9875 5.0500 N.3 1 noname -0.0744 4 C2 -5.9664 -5.8016 5.0259 C.2 1 noname 0.0060 5 C3 -7.0956 -7.3733 6.3176 C.3 1 noname 0.0289 6 C4 -6.7554 -5.9684 6.1740 C.2 1 noname 0.0032 7 C5 -5.5017 -4.5255 4.6432 C.2 1 noname 0.0107 8 C6 -7.1357 -4.9138 7.0391 C.2 1 noname -0.0288 9 C7 -5.8744 -3.4021 5.4570 C.2 1 noname -0.0136 10 C8 -6.6727 -3.6341 6.6408 C.2 1 noname -0.0154 11 C9 -5.4638 -2.0599 5.1177 C.2 1 noname 0.0304 12 N2 -5.7539 -1.0824 6.0405 N.2 1 noname -0.2025 13 C10 -4.7779 -1.6652 3.9253 C.2 1 noname -0.0085 14 C11 -5.4028 0.2171 5.9163 C.2 1 noname 0.0516 15 C12 -4.3844 -0.3099 3.7485 C.2 1 noname -0.0132 16 N3 -5.7554 1.0891 6.8937 N.2 1 noname -0.2299 17 C13 -4.6775 0.6354 4.7659 C.2 1 noname -0.0101 18 C14 -5.3921 2.3972 6.8220 C.2 1 noname 0.0954 19 C15 -4.3289 2.0113 4.7198 C.2 1 noname 0.0568 20 N4 -4.6740 2.8202 5.7580 N.2 1 noname -0.2366 21 N5 -5.7876 3.2835 7.7813 N.3 1 noname -0.0528 22 N6 -3.7584 2.6527 3.6350 N.3 1 noname -0.0852 23 C16 -4.7902 4.1381 8.4212 C.3 1 noname 0.0380 24 C17 -7.1676 3.2001 8.2298 C.3 1 noname 0.0299 25 C18 -2.3172 2.6397 3.4025 C.3 1 noname 0.0365 26 C19 -4.6551 3.4233 2.7922 C.3 1 noname 0.0284 27 C20 -4.9885 4.1194 9.9678 C.3 1 noname 0.0625 28 C21 -4.8049 5.6031 7.9470 C.3 1 noname -0.0468 29 C22 -7.1458 2.9024 9.7602 C.3 1 noname 0.0600 30 C23 -1.7843 4.0469 2.9557 C.3 1 noname 0.0625 31 C24 -1.9834 1.6032 2.3277 C.3 1 noname -0.0469 32 C25 -4.1969 4.9137 2.7850 C.3 1 noname 0.0599 33 O2 -5.8102 2.9802 10.3617 O.3 1 noname -0.3783 34 O3 -2.7655 5.1193 3.0605 O.3 1 noname -0.3783 35 H1 -6.9072 -8.9015 4.7147 H 1 noname 0.1317 36 H2 -8.1824 -7.4469 6.3588 H 1 noname 0.0483 37 H3 -6.4908 -7.7778 7.1292 H 1 noname 0.0483 38 H4 -4.8801 -4.4121 3.7550 H 1 noname 0.0637 39 H5 -7.7342 -5.0736 7.9360 H 1 noname 0.0626 40 H6 -6.9432 -2.7892 7.2741 H 1 noname 0.0629 41 H7 -4.5547 -2.3984 3.1502 H 1 noname 0.0645 42 H8 -3.8637 0.0012 2.8429 H 1 noname 0.0632 43 H9 -3.8577 3.6825 8.0881 H 1 noname 0.0493 44 H10 -7.5933 4.1922 8.0794 H 1 noname 0.0459 45 H11 -7.5985 2.3390 7.7190 H 1 noname 0.0459 46 H12 -1.8891 2.3538 4.3632 H 1 noname 0.0492 47 H13 -4.5256 3.0254 1.7857 H 1 noname 0.0459 48 H14 -5.6298 3.3720 3.2774 H 1 noname 0.0459 49 H15 -4.0146 3.9455 10.4253 H 1 noname 0.0582 50 H16 -5.5682 5.0017 10.2389 H 1 noname 0.0582 51 H17 -4.8116 6.2652 8.8128 H 1 noname 0.0247 52 H18 -3.9169 5.7995 7.3463 H 1 noname 0.0247 53 H19 -5.6968 5.7816 7.3463 H 1 noname 0.0247 54 H20 -7.7138 3.6953 10.2468 H 1 noname 0.0580 55 H21 -7.4447 1.8618 9.8863 H 1 noname 0.0580 56 H22 -0.9993 4.3309 3.6566 H 1 noname 0.0582 57 H23 -1.5665 3.9847 1.8895 H 1 noname 0.0582 58 H24 -1.6828 0.6699 2.8039 H 1 noname 0.0247 59 H25 -2.8619 1.4278 1.7068 H 1 noname 0.0247 60 H26 -1.1676 1.9734 1.7068 H 1 noname 0.0247 61 H27 -4.3345 5.2799 1.7676 H 1 noname 0.0580 62 H28 -4.7076 5.4034 3.6142 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 11 1 12 9 10 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 2 18 14 17 1 19 15 17 1 20 16 18 1 21 17 19 2 22 18 20 2 23 18 21 1 24 19 22 1 25 19 20 1 26 23 21 1 27 21 24 1 28 25 22 1 29 22 26 1 30 23 27 1 31 23 28 1 32 24 29 1 33 25 30 1 34 25 31 1 35 26 32 1 36 27 33 1 37 29 33 1 38 30 34 1 39 32 34 1 40 3 35 1 41 5 36 1 42 5 37 1 43 7 38 1 44 8 39 1 45 10 40 1 46 13 41 1 47 15 42 1 48 23 43 1 49 24 44 1 50 24 45 1 51 25 46 1 52 26 47 1 53 26 48 1 54 27 49 1 55 27 50 1 56 28 51 1 57 28 52 1 58 28 53 1 59 29 54 1 60 29 55 1 61 30 56 1 62 30 57 1 63 31 58 1 64 31 59 1 65 31 60 1 66 32 61 1 67 32 62 1 @SUBSTRUCTURE 1 noname 1