@MOLECULE DB01333 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 2.5400 -0.2666 1.6066 S.3 1 noname -0.1352 2 C1 1.5557 0.1076 0.0949 C.3 1 noname 0.0924 3 C2 2.6077 -2.1152 1.6472 C.3 1 noname 0.0178 4 N1 0.5147 -0.8258 -0.0459 N.3 1 noname 0.0596 5 C3 0.4193 1.1485 0.0962 C.3 1 noname 0.1141 6 C4 1.5101 -2.7435 0.9159 C.2 1 noname 0.0058 7 C5 0.5655 -2.1375 0.1728 C.2 1 noname 0.0298 8 C6 -0.5846 0.0263 -0.2485 C.2 1 noname 0.0860 9 N2 0.1707 1.8184 1.3766 N.3 1 noname -0.0636 10 C7 1.4299 -4.1688 0.9993 C.3 1 noname -0.0410 11 C8 -0.3980 -2.9149 -0.3903 C.2 1 noname 0.1000 12 O1 -1.7914 -0.0750 -0.5580 O.2 1 noname -0.2823 13 C9 1.0503 2.9962 1.2962 C.2 1 noname 0.0517 14 O2 -0.9258 -2.5720 -1.4702 O.2 1 noname -0.2531 15 O3 -0.7843 -4.0569 0.2172 O.3 1 noname -0.2143 16 O4 1.9020 3.1497 0.3942 O.2 1 noname -0.2886 17 C10 0.8282 4.0173 2.4174 C.3 1 noname 0.1008 18 N3 -0.6096 4.2167 2.6585 N.3 1 noname -0.3169 19 C11 1.4838 5.2834 2.2065 C.2 1 noname -0.0567 20 C12 2.3704 5.6300 3.1624 C.2 1 noname -0.0670 21 C13 1.0790 6.2513 1.1560 C.3 1 noname -0.0118 22 C14 2.9707 6.9748 3.2795 C.3 1 noname -0.0165 23 C15 1.1573 7.6210 1.7021 C.2 1 noname -0.0841 24 C16 2.0313 7.9468 2.6833 C.2 1 noname -0.0842 25 H1 2.2633 0.2657 -0.7190 H 1 noname 0.0615 26 H2 3.4726 -2.4717 1.0878 H 1 noname 0.0428 27 H3 2.4273 -2.4755 2.6600 H 1 noname 0.0428 28 H4 0.4910 2.0705 -0.4807 H 1 noname 0.0592 29 H5 -0.4488 1.5394 2.1239 H 1 noname 0.1319 30 H6 1.4128 -4.4711 2.0464 H 1 noname 0.0277 31 H7 0.5192 -4.5109 0.5076 H 1 noname 0.0277 32 H8 2.2964 -4.6109 0.5076 H 1 noname 0.0277 33 H9 -0.7454 -3.9418 1.1695 H 1 noname 0.2217 34 H10 1.2963 3.6459 3.3291 H 1 noname 0.0608 35 H11 -0.9828 5.1515 2.7413 H 1 noname 0.1194 36 H12 -1.2232 3.4187 2.7413 H 1 noname 0.1194 37 H13 2.6042 4.8149 3.8473 H 1 noname 0.0579 38 H14 1.8225 6.1869 0.3615 H 1 noname 0.0356 39 H15 0.0286 6.0604 0.9362 H 1 noname 0.0356 40 H16 3.0375 7.2045 4.3429 H 1 noname 0.0353 41 H17 3.8700 6.9791 2.6635 H 1 noname 0.0353 42 H18 0.5302 8.4438 1.3591 H 1 noname 0.0576 43 H19 1.9787 8.9906 2.9929 H 1 noname 0.0575 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 8 1 10 6 10 1 11 6 7 2 12 7 11 1 13 8 12 2 14 9 13 1 15 11 14 2 16 11 15 1 17 13 16 2 18 13 17 1 19 17 18 1 20 17 19 1 21 19 20 2 22 19 21 1 23 20 22 1 24 21 23 1 25 22 24 1 26 23 24 2 27 2 25 1 28 3 26 1 29 3 27 1 30 5 28 1 31 9 29 1 32 10 30 1 33 10 31 1 34 10 32 1 35 15 33 1 36 17 34 1 37 18 35 1 38 18 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 22 40 1 43 22 41 1 44 23 42 1 45 24 43 1 @SUBSTRUCTURE 1 noname 1