@MOLECULE 56961879 65 68 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8436 2.0796 8.5856 O.2 1 noname -0.2662 2 N1 -4.6859 0.1899 1.2266 N.3 1 noname -0.2989 3 N2 -7.7461 0.3028 -1.5207 N.3 1 noname -0.3007 4 N3 -2.9093 1.5848 3.1924 N.3 1 noname -0.0973 5 N4 -2.2766 1.8902 5.3969 N.2 1 noname -0.2239 6 N5 -2.5795 3.4643 7.9151 N.3 1 noname -0.1302 7 N6 -2.5566 6.2328 10.9339 N.2 1 noname -0.2552 8 C1 -5.6888 -0.6689 0.4856 C.3 1 noname 0.0121 9 C2 -5.4109 -0.6337 -1.0717 C.3 1 noname -0.0246 10 C3 -7.2017 -0.4097 0.8856 C.3 1 noname -0.0246 11 C4 -8.2255 -0.3739 -0.2721 C.3 1 noname 0.0000 12 C5 -6.2786 0.4142 -1.8057 C.3 1 noname 0.0000 13 C6 -3.2856 -0.3352 1.0853 C.3 1 noname -0.0002 14 C7 -4.9855 0.4727 2.6693 C.3 1 noname 0.0118 15 C8 -8.3650 1.6230 -1.6279 C.3 1 noname 0.0040 16 C9 -2.1910 0.7634 0.9400 C.3 1 noname -0.0271 17 C10 -4.3341 1.7798 3.1788 C.3 1 noname 0.0173 18 C11 -2.1101 1.8612 2.0319 C.3 1 noname 0.0058 19 C12 -9.8864 1.4701 -1.6827 C.3 1 noname -0.0498 20 C13 -7.9807 2.4668 -0.4109 C.3 1 noname -0.0498 21 C14 -2.3536 1.0628 4.3128 C.2 1 noname 0.0363 22 C15 -1.9733 -0.3211 4.4442 C.2 1 noname -0.0181 23 C16 -1.5583 -0.8120 5.7095 C.2 1 noname -0.0315 24 C17 -1.8919 1.4316 6.6134 C.2 1 noname 0.0401 25 C18 -1.5302 0.0792 6.8035 C.2 1 noname -0.0161 26 C19 -1.7345 2.3167 7.7415 C.2 1 noname 0.1134 27 C20 -2.5223 4.3620 8.9484 C.2 1 noname -0.0020 28 C21 -3.4666 5.4405 8.8664 C.2 1 noname -0.0016 29 C22 -1.6009 4.2472 10.0400 C.2 1 noname -0.0016 30 C23 -3.4780 6.4130 9.9077 C.2 1 noname 0.0044 31 C24 -1.6287 5.2164 11.0566 C.2 1 noname 0.0044 32 H1 -5.4574 -1.6959 0.7681 H 1 noname 0.0468 33 H2 -5.5961 -1.6204 -1.4962 H 1 noname 0.0295 34 H3 -4.3541 -0.4451 -1.2606 H 1 noname 0.0295 35 H4 -7.5139 -1.1482 1.6241 H 1 noname 0.0295 36 H5 -7.2173 0.5929 1.3130 H 1 noname 0.0295 37 H6 -6.1102 0.3372 -2.8799 H 1 noname 0.0431 38 H7 -5.9759 1.4013 -1.4561 H 1 noname 0.0431 39 H8 -9.1441 0.1030 0.0699 H 1 noname 0.0431 40 H9 -8.3654 -1.4221 -0.5363 H 1 noname 0.0431 41 H10 -3.2359 -1.0127 0.2329 H 1 noname 0.0431 42 H11 -3.0786 -0.8871 2.0022 H 1 noname 0.0431 43 H12 -6.0648 0.5247 2.8128 H 1 noname 0.0444 44 H13 -4.5722 -0.3586 3.2403 H 1 noname 0.0444 45 H14 -8.0164 2.1150 -2.5359 H 1 noname 0.0461 46 H15 -2.2743 1.2319 -0.0407 H 1 noname 0.0293 47 H16 -1.2471 0.2183 0.9460 H 1 noname 0.0293 48 H17 -4.6820 1.9887 4.1904 H 1 noname 0.0448 49 H18 -4.6310 2.5613 2.4793 H 1 noname 0.0448 50 H19 -2.4069 2.8197 1.6062 H 1 noname 0.0435 51 H20 -1.0573 1.8910 2.3129 H 1 noname 0.0435 52 H21 -10.3478 2.4544 -1.7626 H 1 noname 0.0246 53 H22 -8.4421 3.4510 -0.4908 H 1 noname 0.0246 54 H23 -10.2350 0.9781 -0.7747 H 1 noname 0.0246 55 H24 -10.1602 0.8690 -2.5497 H 1 noname 0.0246 56 H25 -8.3293 1.9747 0.4971 H 1 noname 0.0246 57 H26 -6.8968 2.5757 -0.3719 H 1 noname 0.0246 58 H27 -2.0022 -0.9420 3.6354 H 1 noname 0.0656 59 H28 -1.2861 -1.7881 5.8257 H 1 noname 0.0624 60 H29 -1.2501 -0.2515 7.7269 H 1 noname 0.0647 61 H30 -3.2551 3.6188 7.2363 H 1 noname 0.1375 62 H31 -4.1140 5.5088 8.0812 H 1 noname 0.0655 63 H32 -0.9360 3.4747 10.0782 H 1 noname 0.0655 64 H33 -4.1274 7.1995 9.9009 H 1 noname 0.0839 65 H34 -0.9910 5.1717 11.8515 H 1 noname 0.0839 @BOND 1 1 26 2 2 2 8 1 3 2 13 1 4 2 14 1 5 3 11 1 6 3 12 1 7 3 15 1 8 4 17 1 9 4 18 1 10 4 21 1 11 5 21 1 12 5 24 2 13 6 26 1 14 6 27 1 15 6 61 1 16 7 30 2 17 7 31 1 18 8 9 1 19 8 10 1 20 8 32 1 21 9 12 1 22 9 33 1 23 9 34 1 24 10 11 1 25 10 35 1 26 10 36 1 27 11 39 1 28 11 40 1 29 12 37 1 30 12 38 1 31 13 16 1 32 13 41 1 33 13 42 1 34 14 17 1 35 14 43 1 36 14 44 1 37 15 19 1 38 15 20 1 39 15 45 1 40 16 18 1 41 16 46 1 42 16 47 1 43 17 48 1 44 17 49 1 45 18 50 1 46 18 51 1 47 19 52 1 48 19 54 1 49 19 55 1 50 20 53 1 51 20 56 1 52 20 57 1 53 21 22 2 54 22 23 1 55 22 58 1 56 23 25 2 57 23 59 1 58 24 25 1 59 24 26 1 60 25 60 1 61 27 28 2 62 27 29 1 63 28 30 1 64 28 62 1 65 29 31 2 66 29 63 1 67 30 64 1 68 31 65 1 @SUBSTRUCTURE 1 noname 1