@MOLECULE 91827083 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 0.5015 1.9862 -0.8420 S.3 1 noname -0.0979 2 N1 0.3272 -0.7751 0.5144 N.3 1 noname -0.0083 3 N2 -2.1438 -1.6739 4.3906 N.3 1 noname -0.3090 4 C1 -0.4184 -2.2074 2.7450 C.3 1 noname -0.0178 5 C2 0.5529 -1.5941 1.7183 C.3 1 noname 0.0120 6 C3 -1.2221 -1.0919 3.4163 C.3 1 noname 0.0014 7 C4 0.3764 -2.9723 3.8053 C.3 1 noname -0.0600 8 C5 -0.8994 -0.1446 0.2519 C.2 1 noname -0.0055 9 C6 1.5354 -0.4864 -0.1579 C.2 1 noname -0.0055 10 C7 -0.9430 1.1999 -0.1999 C.2 1 noname -0.0261 11 C8 1.8005 0.8034 -0.6994 C.2 1 noname -0.0261 12 C9 -2.1380 -0.7532 0.6112 C.2 1 noname -0.0516 13 C10 2.6394 -1.4077 -0.1794 C.2 1 noname -0.0516 14 C11 -2.9118 -0.6080 5.0321 C.3 1 noname -0.0136 15 C12 -3.0569 -2.5909 3.7103 C.3 1 noname -0.0136 16 C13 -2.1540 1.9348 -0.0864 C.2 1 noname -0.0369 17 C14 3.1190 1.1859 -1.0490 C.2 1 noname -0.0369 18 C15 3.9405 -1.0381 -0.5129 C.2 1 noname -0.0585 19 C16 -3.3080 -0.0134 0.8131 C.2 1 noname -0.0585 20 C17 4.1853 0.2728 -0.9380 C.2 1 noname -0.0769 21 C18 -3.3160 1.3389 0.4416 C.2 1 noname -0.0769 22 H1 -1.0992 -2.8911 2.2378 H 1 noname 0.0326 23 H2 1.3756 -2.2861 1.5381 H 1 noname 0.0442 24 H3 1.1294 -0.9037 2.3340 H 1 noname 0.0442 25 H4 -1.7883 -0.5470 2.6610 H 1 noname 0.0433 26 H5 -0.5413 -0.4083 3.9235 H 1 noname 0.0433 27 H6 -0.3108 -3.4062 4.5317 H 1 noname 0.0234 28 H7 0.9490 -3.7670 3.3271 H 1 noname 0.0234 29 H8 1.0572 -2.2887 4.3125 H 1 noname 0.0234 30 H9 2.5346 -2.3656 0.1580 H 1 noname 0.0639 31 H10 -2.2013 -1.7474 0.8183 H 1 noname 0.0639 32 H11 -3.7441 -3.0248 4.4367 H 1 noname 0.0394 33 H12 -3.5990 -1.0419 5.7585 H 1 noname 0.0394 34 H13 -3.4780 -0.0631 4.2767 H 1 noname 0.0394 35 H14 -2.2310 0.0757 5.5393 H 1 noname 0.0394 36 H15 -3.6232 -2.0459 2.9550 H 1 noname 0.0394 37 H16 -2.4844 -3.3856 3.2321 H 1 noname 0.0394 38 H17 3.3225 2.1332 -1.3775 H 1 noname 0.0635 39 H18 -2.1974 2.9040 -0.4009 H 1 noname 0.0635 40 H19 4.7035 -1.7201 -0.4141 H 1 noname 0.0623 41 H20 -4.1253 -0.4590 1.2454 H 1 noname 0.0623 42 H21 5.1366 0.5435 -1.1813 H 1 noname 0.0623 43 H22 -4.1961 1.8568 0.5232 H 1 noname 0.0623 @BOND 1 1 10 1 2 1 11 1 3 2 5 1 4 2 8 1 5 2 9 1 6 3 6 1 7 3 14 1 8 3 15 1 9 4 5 1 10 4 6 1 11 4 7 1 12 4 22 1 13 5 23 1 14 5 24 1 15 6 25 1 16 6 26 1 17 7 27 1 18 7 28 1 19 7 29 1 20 8 10 1 21 8 12 2 22 9 11 1 23 9 13 2 24 10 16 2 25 11 17 2 26 12 19 1 27 12 31 1 28 13 18 1 29 13 30 1 30 14 33 1 31 14 34 1 32 14 35 1 33 15 32 1 34 15 36 1 35 15 37 1 36 16 21 1 37 16 39 1 38 17 20 1 39 17 38 1 40 18 20 2 41 18 40 1 42 19 21 2 43 19 41 1 44 20 42 1 45 21 43 1 @SUBSTRUCTURE 1 noname 1