@MOLECULE 125277 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 6.2785 -0.7731 -0.7479 O.2 1 noname -0.2963 2 C1 5.9525 -0.8826 0.4539 C.2 1 noname 0.0410 3 N1 4.8619 -1.5845 0.7909 N.3 1 noname -0.0694 4 C2 6.7599 -0.2457 1.4903 C.3 1 noname 0.0097 5 C3 4.4835 -1.7067 2.2392 C.3 1 noname 0.0186 6 C4 4.0455 -2.2308 -0.2822 C.3 1 noname 0.0186 7 C5 3.4176 -2.8002 2.5502 C.3 1 noname 0.0119 8 C6 2.5589 -2.3399 0.1284 C.3 1 noname 0.0119 9 N2 2.3729 -2.9733 1.4888 N.3 1 noname -0.2964 10 C7 1.9479 -4.3945 1.4259 C.3 1 noname 0.0251 11 C8 0.6881 -4.5365 0.6866 C.2 1 noname -0.0324 12 C9 -0.4706 -3.9303 1.2167 C.2 1 noname 0.0130 13 C10 0.6724 -5.1649 -0.5811 C.2 1 noname -0.0060 14 N3 -1.6028 -3.9584 0.4820 N.2 1 noname -0.2482 15 C11 -0.5180 -5.1955 -1.3539 C.2 1 noname 0.0049 16 C12 -1.6360 -4.5415 -0.7489 C.2 1 noname 0.0550 17 C13 -0.5222 -5.7725 -2.6648 C.2 1 noname 0.0642 18 N4 -2.7478 -4.1844 -1.4444 N.3 1 noname 0.0114 19 N5 0.5778 -5.7691 -3.4981 N.2 1 noname -0.2501 20 C14 -1.6874 -6.4170 -3.1632 C.2 1 noname 0.0373 21 C15 -2.7392 -3.0186 -2.1414 C.2 1 noname -0.0101 22 C16 0.6125 -6.3312 -4.7513 C.2 1 noname 0.0550 23 N6 -2.8882 -6.6599 -2.6396 N.2 1 noname -0.2203 24 C17 -1.6459 -6.9581 -4.4415 C.2 1 noname 0.1148 25 C18 -3.9008 -2.6383 -2.8498 C.2 1 noname 0.0076 26 C19 -1.6004 -2.1341 -2.2000 C.2 1 noname -0.0266 27 N7 -0.5286 -6.9248 -5.2130 N.2 1 noname -0.2292 28 C20 1.8264 -6.2957 -5.5616 C.3 1 noname 0.0663 29 C21 -3.6016 -7.2965 -3.5878 C.2 1 noname -0.0476 30 N8 -2.8536 -7.4824 -4.6934 N.3 1 noname 0.0020 31 N9 -3.8602 -1.4454 -3.5491 N.2 1 noname -0.2277 32 C22 -1.5703 -0.9371 -2.9058 C.2 1 noname 0.0027 33 C23 -2.7601 -0.6189 -3.5900 C.2 1 noname 0.0326 34 O2 -2.8228 0.5252 -4.3038 O.3 1 noname -0.2487 35 C24 -2.3968 0.2764 -5.6353 C.3 1 noname 0.0440 36 H1 7.2364 -1.0120 2.1018 H 1 noname 0.0324 37 H2 7.5252 0.3751 1.0244 H 1 noname 0.0324 38 H3 6.1211 0.3751 2.1183 H 1 noname 0.0324 39 H4 5.3987 -2.0195 2.7419 H 1 noname 0.0449 40 H5 4.0236 -0.7507 2.4897 H 1 noname 0.0449 41 H6 4.0907 -1.5549 -1.1361 H 1 noname 0.0449 42 H7 4.4262 -3.2482 -0.3716 H 1 noname 0.0449 43 H8 3.9502 -3.7508 2.5771 H 1 noname 0.0444 44 H9 2.8709 -2.4566 3.4284 H 1 noname 0.0444 45 H10 2.1893 -1.3192 0.2261 H 1 noname 0.0444 46 H11 2.0916 -3.0233 -0.5806 H 1 noname 0.0444 47 H12 2.7039 -4.9210 0.8434 H 1 noname 0.0481 48 H13 1.7365 -4.7027 2.4499 H 1 noname 0.0481 49 H14 -0.4912 -3.4418 2.1909 H 1 noname 0.0843 50 H15 1.5819 -5.6277 -0.9643 H 1 noname 0.0634 51 H16 -3.5667 -4.7756 -1.4433 H 1 noname 0.1358 52 H17 -4.8037 -3.2488 -2.8566 H 1 noname 0.0857 53 H18 -0.6858 -2.3920 -1.6660 H 1 noname 0.0641 54 H19 2.6987 -6.2701 -4.9085 H 1 noname 0.0312 55 H20 1.8695 -7.1848 -6.1907 H 1 noname 0.0312 56 H21 1.8173 -5.4056 -6.1907 H 1 noname 0.0312 57 H22 -4.6377 -7.6161 -3.4762 H 1 noname 0.1013 58 H23 -3.1437 -7.9309 -5.5506 H 1 noname 0.1552 59 H24 -0.6860 -0.3000 -2.9214 H 1 noname 0.0667 60 H25 -2.3427 -0.7990 -5.8045 H 1 noname 0.0535 61 H26 -3.1080 0.7187 -6.3330 H 1 noname 0.0535 62 H27 -1.4127 0.7187 -5.7906 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 2 16 14 16 2 17 15 17 1 18 15 16 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 1 23 19 22 1 24 20 23 1 25 20 24 2 26 21 25 2 27 21 26 1 28 22 27 2 29 22 28 1 30 23 29 2 31 24 30 1 32 24 27 1 33 25 31 1 34 26 32 2 35 29 30 1 36 31 33 2 37 32 33 1 38 33 34 1 39 34 35 1 40 4 36 1 41 4 37 1 42 4 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 7 43 1 48 7 44 1 49 8 45 1 50 8 46 1 51 10 47 1 52 10 48 1 53 12 49 1 54 13 50 1 55 18 51 1 56 25 52 1 57 26 53 1 58 28 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 30 58 1 63 32 59 1 64 35 60 1 65 35 61 1 66 35 62 1 @SUBSTRUCTURE 1 noname 1