@MOLECULE 119058006 59 61 1 SMALL USER_CHARGES @ATOM 1 O1 2.5559 -1.9569 0.3942 O.2 1 noname -0.2744 2 N1 -2.9712 -3.3279 0.5096 N.3 1 noname -0.2998 3 N2 0.4535 -1.4193 -0.2645 N.3 1 noname -0.1309 4 C1 -0.9413 -1.1383 0.0971 C.3 1 noname 0.0274 5 C2 -1.9432 -1.5620 -1.0710 C.3 1 noname -0.0148 6 C3 -2.6454 -2.4004 1.6993 C.3 1 noname 0.0083 7 C4 -1.3531 -1.5488 1.5580 C.3 1 noname -0.0209 8 C5 -2.4252 -3.0096 -0.8444 C.3 1 noname 0.0026 9 C6 -4.4005 -3.4984 0.1854 C.3 1 noname 0.0026 10 C7 -3.1444 -0.6174 -1.3666 C.3 1 noname -0.0598 11 C8 -2.4972 -3.1987 3.0219 C.3 1 noname -0.0495 12 C9 -5.2489 -3.9635 1.3800 C.3 1 noname 0.0131 13 C10 0.9626 -0.7203 -1.3972 C.2 1 noname -0.0207 14 C11 1.3468 -2.2866 0.4009 C.2 1 noname 0.1335 15 C12 -6.6807 -3.6617 1.3474 C.2 1 noname -0.0570 16 C13 1.2394 -3.5702 1.1287 C.3 1 noname 0.0189 17 C14 1.8785 -1.3483 -2.2997 C.2 1 noname -0.0346 18 C15 0.5587 0.5949 -1.7970 C.2 1 noname -0.0346 19 C16 0.0585 -4.5387 1.0686 C.3 1 noname -0.0571 20 C17 -7.4780 -4.1189 2.4349 C.2 1 noname -0.0637 21 C18 -7.3087 -2.9849 0.2602 C.2 1 noname -0.0637 22 C19 2.3315 -0.7513 -3.4860 C.2 1 noname -0.0539 23 C20 0.9812 1.1960 -3.0006 C.2 1 noname -0.0539 24 C21 1.8659 0.5162 -3.8531 C.2 1 noname -0.0613 25 C22 -8.8784 -3.9725 2.3731 C.2 1 noname -0.0630 26 C23 -8.6901 -2.8487 0.2063 C.2 1 noname -0.0630 27 C24 -9.4766 -3.3478 1.2563 C.2 1 noname -0.0684 28 H1 -1.0381 -0.0453 0.2219 H 1 noname 0.0480 29 H2 -1.4126 -1.6119 -2.0328 H 1 noname 0.0329 30 H3 -3.4868 -1.7061 1.9216 H 1 noname 0.0464 31 H4 -1.4374 -0.6552 2.1764 H 1 noname 0.0299 32 H5 -0.4877 -2.0642 1.9747 H 1 noname 0.0299 33 H6 -3.1623 -3.2702 -1.6039 H 1 noname 0.0434 34 H7 -1.5128 -3.5996 -0.9313 H 1 noname 0.0434 35 H8 -4.7999 -2.5605 -0.2006 H 1 noname 0.0434 36 H9 -4.5109 -4.1868 -0.6525 H 1 noname 0.0434 37 H10 -3.7387 -1.0297 -2.1819 H 1 noname 0.0234 38 H11 -3.7642 -0.5277 -0.4744 H 1 noname 0.0234 39 H12 -2.7715 0.3667 -1.6503 H 1 noname 0.0234 40 H13 -2.2680 -2.5122 3.8369 H 1 noname 0.0246 41 H14 -3.4295 -3.7205 3.2377 H 1 noname 0.0246 42 H15 -1.6900 -3.9241 2.9200 H 1 noname 0.0246 43 H16 -5.1065 -5.0334 1.5321 H 1 noname 0.0329 44 H17 -4.8795 -3.4974 2.2934 H 1 noname 0.0329 45 H18 1.5380 -3.4252 2.1670 H 1 noname 0.0358 46 H19 2.0976 -4.1337 0.7623 H 1 noname 0.0358 47 H20 2.2408 -2.2791 -2.1098 H 1 noname 0.0639 48 H21 -0.0629 1.1686 -1.2279 H 1 noname 0.0639 49 H22 0.2606 -5.3982 1.7078 H 1 noname 0.0235 50 H23 -0.8436 -4.0335 1.4136 H 1 noname 0.0235 51 H24 -0.0836 -4.8751 0.0416 H 1 noname 0.0235 52 H25 -7.0622 -4.5784 3.2597 H 1 noname 0.0625 53 H26 -6.7811 -2.6030 -0.5314 H 1 noname 0.0625 54 H27 2.9949 -1.2447 -4.0944 H 1 noname 0.0623 55 H28 0.6385 2.1230 -3.2530 H 1 noname 0.0623 56 H29 2.1607 0.9438 -4.7346 H 1 noname 0.0622 57 H30 -9.4602 -4.3347 3.1358 H 1 noname 0.0622 58 H31 -9.1044 -2.3955 -0.6168 H 1 noname 0.0622 59 H32 -10.4909 -3.2518 1.1989 H 1 noname 0.0622 @BOND 1 1 14 2 2 2 6 1 3 2 8 1 4 2 9 1 5 4 3 1 6 3 13 1 7 3 14 1 8 4 5 1 9 4 7 1 10 4 28 1 11 5 8 1 12 5 10 1 13 5 29 1 14 6 7 1 15 6 11 1 16 6 30 1 17 7 31 1 18 7 32 1 19 8 33 1 20 8 34 1 21 9 12 1 22 9 35 1 23 9 36 1 24 10 37 1 25 10 38 1 26 10 39 1 27 11 40 1 28 11 41 1 29 11 42 1 30 12 15 1 31 12 43 1 32 12 44 1 33 13 17 2 34 13 18 1 35 14 16 1 36 15 20 2 37 15 21 1 38 16 19 1 39 16 45 1 40 16 46 1 41 17 22 1 42 17 47 1 43 18 23 2 44 18 48 1 45 19 49 1 46 19 50 1 47 19 51 1 48 20 25 1 49 20 52 1 50 21 26 2 51 21 53 1 52 22 24 2 53 22 54 1 54 23 24 1 55 23 55 1 56 24 56 1 57 25 27 2 58 25 57 1 59 26 27 1 60 26 58 1 61 27 59 1 @SUBSTRUCTURE 1 noname 1