@MOLECULE 64231231 40 42 1 SMALL USER_CHARGES @ATOM 1 S1 0.4783 1.9790 -0.8176 S.3 1 noname -0.0979 2 N1 0.2973 -0.7913 0.5195 N.3 1 noname -0.0083 3 N2 1.0699 -4.0558 3.1805 N.3 1 noname -0.3194 4 C1 -0.5038 -2.2453 2.7166 C.3 1 noname -0.0181 5 C2 0.4933 -1.6131 1.7267 C.3 1 noname 0.0120 6 C3 0.2651 -3.0042 3.8000 C.3 1 noname -0.0013 7 C4 1.5236 -0.4821 -0.1096 C.2 1 noname -0.0055 8 C5 -0.9285 -0.1770 0.2178 C.2 1 noname -0.0055 9 C6 -1.3460 -1.1448 3.3649 C.3 1 noname -0.0600 10 C7 1.7886 0.8141 -0.6357 C.2 1 noname -0.0261 11 C8 -0.9760 1.1690 -0.2291 C.2 1 noname -0.0261 12 C9 -2.1698 -0.8050 0.5315 C.2 1 noname -0.0516 13 C10 2.6408 -1.3873 -0.0973 C.2 1 noname -0.0516 14 C11 3.1126 1.2171 -0.9381 C.2 1 noname -0.0369 15 C12 -2.2006 1.8860 -0.1540 C.2 1 noname -0.0369 16 C13 -3.3566 -0.0830 0.6963 C.2 1 noname -0.0585 17 C14 3.9472 -0.9976 -0.3841 C.2 1 noname -0.0585 18 C15 -3.3713 1.2709 0.3309 C.2 1 noname -0.0769 19 C16 4.1875 0.3188 -0.7946 C.2 1 noname -0.0769 20 C17 1.8046 -4.7809 4.2159 C.3 1 noname -0.0164 21 H1 -1.1568 -2.9360 2.1831 H 1 noname 0.0326 22 H2 1.3316 -2.2923 1.5717 H 1 noname 0.0442 23 H3 1.0383 -0.9176 2.3649 H 1 noname 0.0442 24 H4 -0.4403 -3.4514 4.5004 H 1 noname 0.0431 25 H5 0.9181 -2.3134 4.3335 H 1 noname 0.0431 26 H6 -2.0514 -1.5921 4.0652 H 1 noname 0.0234 27 H7 -1.8938 -0.6042 2.5930 H 1 noname 0.0234 28 H8 -0.6930 -0.4541 3.8983 H 1 noname 0.0234 29 H9 0.4576 -4.7034 2.6804 H 1 noname 0.1219 30 H10 2.5383 -2.3483 0.2320 H 1 noname 0.0639 31 H11 -2.2259 -1.8010 0.7317 H 1 noname 0.0639 32 H12 3.3136 2.1689 -1.2550 H 1 noname 0.0635 33 H13 -2.2471 2.8561 -0.4655 H 1 noname 0.0635 34 H14 -4.1818 -0.5423 1.0982 H 1 noname 0.0623 35 H15 4.7160 -1.6691 -0.2622 H 1 noname 0.0623 36 H16 -4.2611 1.7758 0.3846 H 1 noname 0.0623 37 H17 5.1426 0.6042 -1.0037 H 1 noname 0.0623 38 H18 2.4047 -5.5649 3.7540 H 1 noname 0.0391 39 H19 1.0992 -5.2282 4.9162 H 1 noname 0.0391 40 H20 2.4577 -4.0902 4.7493 H 1 noname 0.0391 @BOND 1 1 10 1 2 1 11 1 3 2 5 1 4 2 7 1 5 2 8 1 6 3 6 1 7 3 20 1 8 3 29 1 9 4 5 1 10 4 6 1 11 4 9 1 12 4 21 1 13 5 22 1 14 5 23 1 15 6 24 1 16 6 25 1 17 7 10 1 18 7 13 2 19 8 11 1 20 8 12 2 21 9 26 1 22 9 27 1 23 9 28 1 24 10 14 2 25 11 15 2 26 12 16 1 27 12 31 1 28 13 17 1 29 13 30 1 30 14 19 1 31 14 32 1 32 15 18 1 33 15 33 1 34 16 18 2 35 16 34 1 36 17 19 2 37 17 35 1 38 18 36 1 39 19 37 1 40 20 38 1 41 20 39 1 42 20 40 1 @SUBSTRUCTURE 1 noname 1