@MOLECULE DB02615 62 66 1 SMALL USER_CHARGES @ATOM 1 S1 -2.5572 2.6697 -0.5188 S.3 1 noname -0.0966 2 C1 -4.0268 2.5411 -1.4804 C.2 1 noname 0.0105 3 C2 -1.1650 2.6171 -1.7148 C.3 1 noname 0.0655 4 C3 -3.9450 2.3744 -2.9069 C.2 1 noname 0.0065 5 C4 -5.2794 2.5379 -0.7990 C.2 1 noname -0.0023 6 C5 -0.6616 3.9952 -1.9736 C.2 1 noname -0.0599 7 C6 -1.6195 1.7802 -2.9604 C.3 1 noname 0.1056 8 O1 -2.7615 2.3761 -3.6179 O.3 1 noname -0.2652 9 C7 -5.1361 2.2098 -3.6786 C.2 1 noname -0.0142 10 C8 -6.4536 2.3567 -1.5805 C.2 1 noname -0.0071 11 C9 0.7071 4.2797 -1.6234 C.2 1 noname -0.0435 12 C10 -1.4994 5.0207 -2.5429 C.2 1 noname -0.0435 13 C11 -0.5762 1.4513 -3.9622 C.2 1 noname -0.0526 14 C12 -6.3848 2.1955 -2.9965 C.2 1 noname -0.0224 15 O2 -7.6576 2.3368 -0.9703 O.3 1 noname -0.2872 16 C13 1.2392 5.5867 -1.8394 C.2 1 noname -0.0301 17 C14 -0.9884 6.3316 -2.7597 C.2 1 noname -0.0301 18 C15 -0.3278 0.0599 -4.2072 C.2 1 noname -0.0387 19 C16 0.1236 2.4976 -4.6504 C.2 1 noname -0.0387 20 C17 0.3761 6.5910 -2.4023 C.2 1 noname -0.0016 21 C18 0.6683 -0.2937 -5.1542 C.2 1 noname -0.0267 22 C19 1.1279 2.1602 -5.5802 C.2 1 noname -0.0267 23 O3 0.8719 7.8305 -2.6026 O.3 1 noname -0.2861 24 C20 1.3671 0.7726 -5.8212 C.2 1 noname 0.0007 25 O4 2.3566 0.5004 -6.7067 O.3 1 noname -0.2739 26 C21 1.8098 0.2425 -7.9981 C.3 1 noname 0.0687 27 C22 2.8551 -0.0424 -9.0867 C.3 1 noname 0.0308 28 N1 2.1718 -0.0402 -10.4263 N.3 1 noname -0.2983 29 C23 3.4876 -1.3930 -8.6585 C.3 1 noname -0.0473 30 C24 1.6247 1.2714 -10.8494 C.3 1 noname -0.0014 31 C25 3.0524 -0.2505 -11.5996 C.3 1 noname -0.0014 32 C26 1.1201 0.9743 -12.2629 C.3 1 noname -0.0392 33 C27 2.2085 0.0634 -12.8337 C.3 1 noname -0.0392 34 H1 -0.1893 2.1857 -1.4908 H 1 noname 0.0501 35 H2 -5.3372 2.6694 0.2815 H 1 noname 0.0662 36 H3 -1.9344 0.8030 -2.5944 H 1 noname 0.0675 37 H4 -5.0931 2.0977 -4.7619 H 1 noname 0.0651 38 H5 1.3415 3.5042 -1.1941 H 1 noname 0.0626 39 H6 -2.5325 4.8020 -2.8129 H 1 noname 0.0626 40 H7 -7.3031 2.0589 -3.5676 H 1 noname 0.0650 41 H8 -7.5340 2.3388 -0.0183 H 1 noname 0.2181 42 H9 2.2743 5.8114 -1.5822 H 1 noname 0.0650 43 H10 -1.6208 7.1107 -3.1852 H 1 noname 0.0650 44 H11 -0.8864 -0.7154 -3.6828 H 1 noname 0.0627 45 H12 -0.1072 3.5470 -4.4672 H 1 noname 0.0627 46 H13 0.8876 -1.3412 -5.3608 H 1 noname 0.0650 47 H14 1.6949 2.9386 -6.0908 H 1 noname 0.0650 48 H15 1.0393 8.2490 -1.7550 H 1 noname 0.2181 49 H16 1.2280 -0.6696 -7.8655 H 1 noname 0.0588 50 H17 1.3105 1.1729 -8.2684 H 1 noname 0.0588 51 H18 3.6321 0.7116 -9.2122 H 1 noname 0.0488 52 H19 3.5155 -1.4525 -7.5705 H 1 noname 0.0247 53 H20 2.8899 -2.2152 -9.0522 H 1 noname 0.0247 54 H21 4.5019 -1.4602 -9.0522 H 1 noname 0.0247 55 H22 0.7693 1.4969 -10.2126 H 1 noname 0.0430 56 H23 2.4556 1.9738 -10.9149 H 1 noname 0.0430 57 H24 3.8464 0.4937 -11.5383 H 1 noname 0.0430 58 H25 3.3007 -1.3115 -11.6243 H 1 noname 0.0430 59 H26 0.2012 0.3939 -12.1800 H 1 noname 0.0280 60 H27 1.1269 1.9062 -12.8283 H 1 noname 0.0280 61 H28 2.8170 0.6483 -13.5235 H 1 noname 0.0280 62 H29 1.7391 -0.8609 -13.1703 H 1 noname 0.0280 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 6 11 2 11 6 12 1 12 7 13 1 13 7 8 1 14 9 14 2 15 10 15 1 16 10 14 1 17 11 16 1 18 12 17 2 19 13 18 2 20 13 19 1 21 16 20 2 22 17 20 1 23 18 21 1 24 19 22 2 25 20 23 1 26 21 24 2 27 22 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 27 29 1 33 28 30 1 34 28 31 1 35 30 32 1 36 31 33 1 37 32 33 1 38 3 34 1 39 5 35 1 40 7 36 1 41 9 37 1 42 11 38 1 43 12 39 1 44 14 40 1 45 15 41 1 46 16 42 1 47 17 43 1 48 18 44 1 49 19 45 1 50 21 46 1 51 22 47 1 52 23 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 29 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 31 57 1 62 31 58 1 63 32 59 1 64 32 60 1 65 33 61 1 66 33 62 1 @SUBSTRUCTURE 1 noname 1