@MOLECULE DB03495 87 90 1 SMALL USER_CHARGES @ATOM 1 O1 0.0004 9.0558 -5.5677 O.3 1 noname -0.3413 2 C1 -1.0123 9.8903 -4.8979 C.3 1 noname 0.1865 3 C2 0.3918 7.8750 -4.8332 C.3 1 noname 0.1128 4 O2 -0.3952 10.6672 -3.9021 O.3 1 noname -0.3470 5 C3 -2.2030 9.1201 -4.2102 C.3 1 noname 0.1334 6 C4 -0.8388 6.9509 -4.6202 C.3 1 noname 0.1179 7 C5 1.4614 7.1567 -5.6520 C.3 1 noname 0.0722 8 C6 0.4492 11.6465 -4.5023 C.3 1 noname 0.0790 9 O3 -2.0927 9.0127 -2.7802 O.3 1 noname -0.3849 10 C7 -2.2196 7.6830 -4.7847 C.3 1 noname 0.1138 11 O4 -0.6908 6.3200 -3.3325 O.3 1 noname -0.3409 12 O5 2.5753 8.0181 -5.8351 O.3 1 noname -0.3934 13 C8 0.8359 12.6643 -3.4176 C.3 1 noname 0.1128 14 O6 -2.5690 7.6924 -6.1626 O.3 1 noname -0.3873 15 C9 -1.6517 5.2692 -3.2332 C.3 1 noname 0.1867 16 O7 1.9200 13.4593 -3.9788 O.3 1 noname -0.3415 17 C10 -0.4574 13.4277 -2.9548 C.3 1 noname 0.1112 18 O8 -1.5073 4.2622 -4.2893 O.3 1 noname -0.3450 19 C11 -1.8804 4.7513 -1.7835 C.3 1 noname 0.1323 20 C12 2.0465 14.8611 -3.6733 C.3 1 noname 0.1838 21 O9 -0.4279 13.5975 -1.5453 O.3 1 noname -0.3874 22 C13 -0.6014 14.8171 -3.6420 C.3 1 noname 0.1134 23 C14 -0.7306 3.1109 -3.9312 C.3 1 noname 0.0760 24 O10 -0.6938 4.8343 -0.9942 O.3 1 noname -0.3849 25 C15 -2.3294 3.2739 -1.8668 C.3 1 noname 0.1028 26 O11 2.9531 15.4643 -4.5848 O.3 1 noname -0.3656 27 C16 0.7021 15.6657 -3.6645 C.3 1 noname 0.1331 28 O12 -1.0752 14.6420 -4.9691 O.3 1 noname -0.3873 29 C17 -1.3708 2.3650 -2.7186 C.3 1 noname 0.0626 30 C18 -0.6394 2.1940 -5.1577 C.3 1 noname -0.0369 31 O13 -3.6421 3.1778 -2.4111 O.3 1 noname -0.3884 32 O14 0.6981 16.5686 -2.5686 O.3 1 noname -0.3849 33 N1 -0.2882 1.8040 -1.8821 N.3 1 noname -0.3004 34 C19 -0.7676 0.9174 -0.7925 C.3 1 noname 0.0549 35 C20 -1.4622 -0.2471 -1.3435 C.2 1 noname -0.0450 36 C21 0.4033 0.5067 0.1491 C.3 1 noname 0.1017 37 C22 -0.9085 -1.4632 -1.4841 C.2 1 noname -0.0320 38 O15 1.1849 1.6373 0.5232 O.3 1 noname -0.3882 39 C23 1.2809 -0.6020 -0.4953 C.3 1 noname 0.1116 40 C24 0.4543 -1.7910 -1.0816 C.3 1 noname 0.1059 41 C25 -1.7046 -2.5000 -2.0640 C.3 1 noname 0.0669 42 O16 2.1723 -1.1137 0.4848 O.3 1 noname -0.3872 43 O17 1.1368 -2.2938 -2.2197 O.3 1 noname -0.3857 44 O18 -2.4096 -3.1848 -1.0391 O.3 1 noname -0.3918 45 H1 -1.3590 10.5439 -5.6983 H 1 noname 0.0951 46 H2 0.7877 8.2058 -3.8730 H 1 noname 0.0657 47 H3 -3.1307 9.6794 -4.3312 H 1 noname 0.0682 48 H4 -0.8372 6.1357 -5.3437 H 1 noname 0.0661 49 H5 1.8337 6.3204 -5.0602 H 1 noname 0.0591 50 H6 1.0607 6.9820 -6.6505 H 1 noname 0.0591 51 H7 1.3494 11.1149 -4.8106 H 1 noname 0.0596 52 H8 -0.1655 12.1542 -5.2457 H 1 noname 0.0596 53 H9 -2.0733 8.0863 -2.5295 H 1 noname 0.2108 54 H10 -3.0239 7.1346 -4.2944 H 1 noname 0.0658 55 H11 2.9187 8.2836 -4.9788 H 1 noname 0.2101 56 H12 1.2899 12.2526 -2.5163 H 1 noname 0.0657 57 H13 -2.6492 6.7895 -6.4785 H 1 noname 0.2106 58 H14 -2.5713 5.7665 -3.5417 H 1 noname 0.0951 59 H15 -1.3461 12.8276 -3.1504 H 1 noname 0.0657 60 H16 -2.5819 5.3875 -1.2438 H 1 noname 0.0682 61 H17 2.5078 14.8563 -2.6858 H 1 noname 0.0949 62 H18 -0.4190 12.7371 -1.1195 H 1 noname 0.2106 63 H19 -1.3714 15.3834 -3.1181 H 1 noname 0.0658 64 H20 0.2533 3.4904 -3.6553 H 1 noname 0.0618 65 H21 -0.9270 4.8180 -0.0631 H 1 noname 0.2108 66 H22 -2.4034 2.9056 -0.8436 H 1 noname 0.0647 67 H23 3.6410 15.9220 -4.0962 H 1 noname 0.2134 68 H24 0.6721 16.2759 -4.5671 H 1 noname 0.0682 69 H25 -1.1444 13.7044 -5.1631 H 1 noname 0.2106 70 H26 -1.9588 1.5234 -3.0846 H 1 noname 0.0520 71 H27 -0.6633 1.1529 -4.8357 H 1 noname 0.0257 72 H28 -1.4825 2.3888 -5.8205 H 1 noname 0.0257 73 H29 0.2925 2.3888 -5.6885 H 1 noname 0.0257 74 H30 -4.2819 3.1310 -1.6970 H 1 noname 0.2106 75 H31 0.6950 16.0736 -1.7461 H 1 noname 0.2108 76 H32 0.6883 2.0075 -2.0403 H 1 noname 0.1233 77 H33 -1.5280 1.4655 -0.2363 H 1 noname 0.0538 78 H34 -2.4969 -0.2043 -1.6837 H 1 noname 0.0594 79 H35 0.0166 0.1640 1.1089 H 1 noname 0.0648 80 H36 1.2253 1.6958 1.4806 H 1 noname 0.2106 81 H37 1.8939 -0.1554 -1.2782 H 1 noname 0.0659 82 H38 0.3405 -2.5804 -0.3386 H 1 noname 0.0677 83 H39 -2.4545 -2.0126 -2.6871 H 1 noname 0.0612 84 H40 -1.0150 -3.2204 -2.5039 H 1 noname 0.0612 85 H41 1.8315 -0.9181 1.3607 H 1 noname 0.2107 86 H42 1.1258 -3.2535 -2.2013 H 1 noname 0.2110 87 H43 -2.3211 -4.1320 -1.1678 H 1 noname 0.2104 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 10 1 12 7 12 1 13 13 8 1 14 10 14 1 15 15 11 1 16 13 16 1 17 13 17 1 18 15 18 1 19 15 19 1 20 16 20 1 21 17 21 1 22 17 22 1 23 18 23 1 24 19 24 1 25 19 25 1 26 20 26 1 27 20 27 1 28 22 28 1 29 22 27 1 30 23 29 1 31 23 30 1 32 25 31 1 33 25 29 1 34 27 32 1 35 29 33 1 36 34 33 1 37 34 35 1 38 34 36 1 39 35 37 2 40 36 38 1 41 36 39 1 42 37 40 1 43 37 41 1 44 39 42 1 45 39 40 1 46 40 43 1 47 41 44 1 48 2 45 1 49 3 46 1 50 5 47 1 51 6 48 1 52 7 49 1 53 7 50 1 54 8 51 1 55 8 52 1 56 9 53 1 57 10 54 1 58 12 55 1 59 13 56 1 60 14 57 1 61 15 58 1 62 17 59 1 63 19 60 1 64 20 61 1 65 21 62 1 66 22 63 1 67 23 64 1 68 24 65 1 69 25 66 1 70 26 67 1 71 27 68 1 72 28 69 1 73 29 70 1 74 30 71 1 75 30 72 1 76 30 73 1 77 31 74 1 78 32 75 1 79 33 76 1 80 34 77 1 81 35 78 1 82 36 79 1 83 38 80 1 84 39 81 1 85 40 82 1 86 41 83 1 87 41 84 1 88 42 85 1 89 43 86 1 90 44 87 1 @SUBSTRUCTURE 1 noname 1