@MOLECULE 92135748 45 47 1 SMALL USER_CHARGES @ATOM 1 S1 0.2538 -3.0585 -0.0350 S.3 1 noname -0.1139 2 N1 -1.3170 1.1013 -4.9263 N.3 1 noname -0.3090 3 C1 -1.7452 -0.5765 -0.6122 C.2 1 noname -0.0310 4 C2 -0.5483 0.2392 -0.3205 C.2 1 noname -0.0329 5 C3 -2.1659 -1.6284 0.3166 C.2 1 noname -0.0213 6 C4 0.8193 -0.2096 -0.1346 C.2 1 noname -0.0358 7 C5 -2.0351 0.6712 -2.6308 C.3 1 noname -0.0213 8 C6 -2.4433 -0.3549 -1.7223 C.2 1 noname -0.0524 9 C7 -1.3363 -2.7555 0.6299 C.2 1 noname -0.0250 10 C8 1.3250 -1.5849 0.0760 C.3 1 noname 0.0238 11 C9 -1.7344 0.0523 -3.9974 C.3 1 noname 0.0011 12 C10 -3.4743 -1.5146 0.8555 C.2 1 noname -0.0471 13 C11 -0.8392 1.6350 -0.4096 C.2 1 noname -0.0450 14 C12 -3.9418 -2.5466 1.7329 C.2 1 noname -0.0541 15 C13 1.8943 0.7346 -0.1449 C.2 1 noname -0.0496 16 C14 -1.8156 -3.7817 1.4959 C.2 1 noname -0.0377 17 C15 -3.1220 -3.6740 2.0540 C.2 1 noname -0.0600 18 C16 0.2413 2.5549 -0.4063 C.2 1 noname -0.0568 19 C17 1.5934 2.1136 -0.2983 C.2 1 noname -0.0581 20 C18 -5.2793 -2.4456 2.3096 C.3 1 noname -0.0019 21 C19 -1.0296 0.5099 -6.2320 C.3 1 noname -0.0136 22 C20 -0.1152 1.7568 -4.4130 C.3 1 noname -0.0136 23 H1 -2.8342 1.4055 -2.7325 H 1 noname 0.0323 24 H2 -1.1391 1.1599 -2.2482 H 1 noname 0.0323 25 H3 -3.2456 -0.9003 -1.9196 H 1 noname 0.0583 26 H4 1.9003 -1.6228 1.0010 H 1 noname 0.0434 27 H5 2.1381 -1.7200 -0.6372 H 1 noname 0.0434 28 H6 -2.6304 -0.4365 -4.3800 H 1 noname 0.0433 29 H7 -0.9352 -0.6820 -3.8957 H 1 noname 0.0433 30 H8 -4.0672 -0.7176 0.6238 H 1 noname 0.0632 31 H9 -1.8027 1.9633 -0.4743 H 1 noname 0.0629 32 H10 2.8601 0.4224 -0.0438 H 1 noname 0.0626 33 H11 -1.2280 -4.5864 1.7141 H 1 noname 0.0634 34 H12 -3.4717 -4.3987 2.6808 H 1 noname 0.0625 35 H13 0.0469 3.5533 -0.4828 H 1 noname 0.0622 36 H14 2.3514 2.7953 -0.3315 H 1 noname 0.0622 37 H15 -6.0188 -2.4171 1.5093 H 1 noname 0.0279 38 H16 -5.4665 -3.3101 2.9466 H 1 noname 0.0279 39 H17 -5.3511 -1.5344 2.9034 H 1 noname 0.0279 40 H18 -0.7184 1.2920 -6.9246 H 1 noname 0.0394 41 H19 -1.9256 0.0212 -6.6147 H 1 noname 0.0394 42 H20 -0.2305 -0.2244 -6.1304 H 1 noname 0.0394 43 H21 0.1960 2.5389 -5.1055 H 1 noname 0.0394 44 H22 -0.3294 2.1977 -3.4395 H 1 noname 0.0394 45 H23 0.6839 1.0225 -4.3114 H 1 noname 0.0394 @BOND 1 1 9 1 2 1 10 1 3 2 11 1 4 2 21 1 5 2 22 1 6 3 4 1 7 3 5 1 8 3 8 2 9 4 6 1 10 4 13 2 11 5 9 2 12 5 12 1 13 6 10 1 14 6 15 2 15 7 8 1 16 7 11 1 17 7 23 1 18 7 24 1 19 8 25 1 20 9 16 1 21 10 26 1 22 10 27 1 23 11 28 1 24 11 29 1 25 12 14 2 26 12 30 1 27 13 18 1 28 13 31 1 29 14 17 1 30 14 20 1 31 15 19 1 32 15 32 1 33 16 17 2 34 16 33 1 35 17 34 1 36 18 19 2 37 18 35 1 38 19 36 1 39 20 37 1 40 20 38 1 41 20 39 1 42 21 40 1 43 21 41 1 44 21 42 1 45 22 43 1 46 22 44 1 47 22 45 1 @SUBSTRUCTURE 1 noname 1