@MOLECULE 71587577 47 48 1 SMALL USER_CHARGES @ATOM 1 O1 0.5441 -0.9780 -2.8145 O.3 1 noname -0.3544 2 O2 0.1132 -4.7229 -3.2513 O.3 1 noname -0.2002 3 O3 -0.3248 -0.9978 -5.5909 O.3 1 noname -0.3934 4 O4 0.3487 -6.9156 -3.1575 O.2 1 noname -0.2476 5 O5 3.8561 3.6481 0.3401 O.2 1 noname -0.2466 6 N1 1.0331 0.3395 -0.8542 N.3 1 noname 0.0146 7 N2 2.9763 -6.7468 -2.3449 N.3 1 noname -0.3192 8 N3 3.4259 0.0542 -1.4140 N.3 1 noname 0.0738 9 N4 1.2526 2.2882 0.1948 N.2 1 noname -0.2095 10 N5 4.7785 1.8592 -0.7044 N.2 1 noname -0.1575 11 N6 5.7422 0.0135 -1.7717 N.3 1 noname -0.1336 12 C1 2.7317 -4.5296 -1.2478 C.3 1 noname -0.0222 13 C2 1.9773 -5.8319 -1.7804 C.3 1 noname 0.0938 14 C3 -0.2060 -2.0937 -3.3955 C.3 1 noname 0.1067 15 C4 0.1151 -3.4253 -2.6650 C.3 1 noname 0.0850 16 C5 3.7193 -4.7176 -0.0508 C.3 1 noname -0.0608 17 C6 3.5909 -3.7052 -2.2825 C.3 1 noname -0.0608 18 C7 0.7993 -5.8168 -2.7542 C.2 1 noname 0.1497 19 C8 0.3990 -0.8116 -1.3861 C.3 1 noname 0.1180 20 C9 0.2071 -2.1197 -4.8913 C.3 1 noname 0.0718 21 C10 2.3344 0.6758 -0.9006 C.2 1 noname 0.0087 22 C11 2.4490 1.9053 -0.2635 C.2 1 noname 0.0615 23 C12 0.3998 1.3091 -0.1676 C.2 1 noname -0.0341 24 C13 3.7097 2.5270 -0.1850 C.2 1 noname 0.1448 25 C14 4.6544 0.6402 -1.2989 C.2 1 noname -0.0477 26 H1 1.9658 -3.9236 -0.7925 H 1 noname 0.0318 27 H2 1.5739 -6.3593 -0.9037 H 1 noname 0.0574 28 H3 -1.2627 -1.8890 -3.3403 H 1 noname 0.0652 29 H4 -0.3161 -3.4814 -1.6583 H 1 noname 0.0601 30 H5 1.1551 -3.2171 -2.6576 H 1 noname 0.0601 31 H6 3.8980 -2.7529 -1.8637 H 1 noname 0.0234 32 H7 4.0835 -3.7484 0.3198 H 1 noname 0.0234 33 H8 3.2533 -5.1805 0.8181 H 1 noname 0.0234 34 H9 4.5925 -5.3054 -0.3518 H 1 noname 0.0234 35 H10 3.1654 -3.5180 -3.2759 H 1 noname 0.0234 36 H11 4.4842 -4.2996 -2.4742 H 1 noname 0.0234 37 H12 -0.6598 -0.7952 -1.1279 H 1 noname 0.0784 38 H13 0.8636 -1.7026 -0.9638 H 1 noname 0.0784 39 H14 -0.1534 -3.0394 -5.3519 H 1 noname 0.0591 40 H15 1.2950 -2.1327 -4.9580 H 1 noname 0.0591 41 H16 3.4639 -6.2854 -3.1155 H 1 noname 0.1191 42 H17 2.5105 -7.5879 -2.6915 H 1 noname 0.1191 43 H18 -0.5946 1.3260 0.0692 H 1 noname 0.1016 44 H19 3.3362 -0.8019 -1.8522 H 1 noname 0.0676 45 H20 -0.0498 -1.0384 -6.5306 H 1 noname 0.2101 46 H21 6.5264 0.5614 -1.6110 H 1 noname 0.1257 47 H22 5.6412 -0.1348 -2.7249 H 1 noname 0.1257 @BOND 1 14 1 1 2 1 19 1 3 2 15 1 4 2 18 1 5 3 20 1 6 3 45 1 7 4 18 2 8 5 24 2 9 6 19 1 10 6 21 1 11 6 23 1 12 13 7 1 13 7 41 1 14 7 42 1 15 8 21 1 16 8 25 1 17 8 44 1 18 9 22 1 19 9 23 2 20 10 24 1 21 10 25 2 22 11 25 1 23 11 46 1 24 11 47 1 25 12 13 1 26 12 16 1 27 12 17 1 28 12 26 1 29 13 18 1 30 13 27 1 31 14 15 1 32 14 20 1 33 14 28 1 34 15 29 1 35 15 30 1 36 16 32 1 37 16 33 1 38 16 34 1 39 17 31 1 40 17 35 1 41 17 36 1 42 19 37 1 43 19 38 1 44 20 39 1 45 20 40 1 46 21 22 2 47 22 24 1 48 23 43 1 @SUBSTRUCTURE 1 noname 1