@MOLECULE DB04679 71 73 1 SMALL USER_CHARGES @ATOM 1 O1 2.1063 3.1376 2.3670 O.3 1 noname -0.3413 2 C1 3.0619 2.0327 2.2740 C.3 1 noname 0.1873 3 C2 2.1127 4.2161 1.3948 C.3 1 noname 0.1124 4 O2 2.5284 0.8569 1.6352 O.3 1 noname -0.3412 5 C3 4.3916 2.4430 1.6156 C.3 1 noname 0.1401 6 C4 2.8362 3.9475 0.0346 C.3 1 noname 0.1112 7 C5 0.6554 4.6741 1.2201 C.3 1 noname 0.0722 8 C6 1.4213 0.2946 2.3746 C.3 1 noname 0.1167 9 O3 5.1001 3.1737 2.6443 O.3 1 noname -0.3384 10 C7 4.2279 3.2868 0.3131 C.3 1 noname 0.1138 11 O4 2.1227 3.0872 -0.8486 O.3 1 noname -0.3874 12 O5 0.1488 5.1264 2.4672 O.3 1 noname -0.3934 13 C8 0.6540 -0.6519 1.4059 C.3 1 noname 0.1111 14 C9 1.8176 -0.2937 3.7643 C.3 1 noname 0.1320 15 C10 6.4241 3.4923 2.2063 C.3 1 noname 0.1869 16 O6 4.7696 2.5561 -0.7876 O.3 1 noname -0.3873 17 O7 -0.5247 0.0224 0.9847 O.3 1 noname -0.3874 18 C11 0.2500 -2.0440 1.9788 C.3 1 noname 0.1123 19 N1 0.7388 0.0199 4.7179 N.2 1 noname -0.2250 20 C12 2.0601 -1.8173 3.7398 C.3 1 noname 0.1802 21 O8 7.1268 2.3055 1.7462 O.3 1 noname -0.3440 22 C13 7.1718 4.5147 3.1322 C.3 1 noname 0.1334 23 O9 0.9819 -2.5691 3.1255 O.3 1 noname -0.3419 24 C14 0.2816 -3.0870 0.8552 C.3 1 noname 0.0722 25 C15 0.9875 0.7196 5.7543 C.2 1 noname 0.0189 26 O10 3.2984 -2.1004 3.0886 O.3 1 noname -0.3660 27 C16 7.9529 1.6747 2.7468 C.3 1 noname 0.0866 28 O11 6.7229 4.3576 4.4702 O.3 1 noname -0.3849 29 C17 8.6880 4.1323 3.0418 C.3 1 noname 0.1133 30 O12 -0.0864 -4.3556 1.3765 O.3 1 noname -0.3934 31 O13 2.2114 1.1630 5.9732 O.3 1 noname -0.2660 32 C18 -0.0594 1.0239 6.6797 C.3 1 noname -0.0002 33 C19 9.0596 2.6324 3.2403 C.3 1 noname 0.1087 34 C20 8.5930 0.4151 2.1597 C.3 1 noname -0.0359 35 O14 9.2195 4.5923 1.8080 O.3 1 noname -0.3873 36 O15 10.2705 2.3499 2.5545 O.3 1 noname -0.3875 37 H1 3.1995 1.7395 3.3148 H 1 noname 0.0951 38 H2 2.7399 4.9694 1.8715 H 1 noname 0.0657 39 H3 4.9793 1.5714 1.3278 H 1 noname 0.0686 40 H4 2.8698 4.8804 -0.5281 H 1 noname 0.0657 41 H5 0.6507 5.5498 0.5712 H 1 noname 0.0591 42 H6 0.0544 3.8019 0.9630 H 1 noname 0.0591 43 H7 0.7847 1.1355 2.6499 H 1 noname 0.0657 44 H8 4.8812 4.1563 0.3859 H 1 noname 0.0658 45 H9 1.6042 2.4620 -0.3369 H 1 noname 0.2106 46 H10 -0.0739 4.3704 3.0153 H 1 noname 0.2101 47 H11 1.2867 -0.8295 0.5363 H 1 noname 0.0657 48 H12 2.7408 0.1720 4.1094 H 1 noname 0.0634 49 H13 6.2907 4.0022 1.2522 H 1 noname 0.0951 50 H14 4.6865 1.6148 -0.6187 H 1 noname 0.2106 51 H15 -1.0227 0.3074 1.7543 H 1 noname 0.2106 52 H16 -0.7272 -1.8969 2.4388 H 1 noname 0.0657 53 H17 2.1275 -2.2160 4.7520 H 1 noname 0.0944 54 H18 6.9574 5.5614 2.9165 H 1 noname 0.0682 55 H19 -0.4963 -2.8324 0.1353 H 1 noname 0.0591 56 H20 1.3145 -3.1975 0.5252 H 1 noname 0.0591 57 H21 3.9785 -2.2558 3.7481 H 1 noname 0.2133 58 H22 7.2690 1.4304 3.5596 H 1 noname 0.0629 59 H23 6.6536 3.4227 4.6768 H 1 noname 0.2108 60 H24 9.2005 4.6818 3.8315 H 1 noname 0.0658 61 H25 -0.0768 -4.3224 2.3358 H 1 noname 0.2101 62 H26 2.3670 1.2193 6.9189 H 1 noname 0.2195 63 H27 0.3132 0.9156 7.6983 H 1 noname 0.0317 64 H28 -0.3963 2.0486 6.5230 H 1 noname 0.0317 65 H29 -0.8931 0.3394 6.5230 H 1 noname 0.0317 66 H30 9.2637 2.4341 4.2925 H 1 noname 0.0656 67 H31 8.9236 -0.2355 2.9693 H 1 noname 0.0258 68 H32 7.8622 -0.1114 1.5458 H 1 noname 0.0258 69 H33 9.4491 0.6950 1.5458 H 1 noname 0.0258 70 H34 9.4552 3.8397 1.2606 H 1 noname 0.2106 71 H35 10.9691 2.1870 3.1925 H 1 noname 0.2106 @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 8 4 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 10 1 12 7 12 1 13 8 13 1 14 8 14 1 15 15 9 1 16 10 16 1 17 13 17 1 18 13 18 1 19 14 19 1 20 14 20 1 21 15 21 1 22 15 22 1 23 18 23 1 24 18 24 1 25 19 25 2 26 20 26 1 27 20 23 1 28 21 27 1 29 22 28 1 30 22 29 1 31 24 30 1 32 25 31 1 33 25 32 1 34 27 33 1 35 27 34 1 36 29 35 1 37 29 33 1 38 33 36 1 39 2 37 1 40 3 38 1 41 5 39 1 42 6 40 1 43 7 41 1 44 7 42 1 45 8 43 1 46 10 44 1 47 11 45 1 48 12 46 1 49 13 47 1 50 14 48 1 51 15 49 1 52 16 50 1 53 17 51 1 54 18 52 1 55 20 53 1 56 22 54 1 57 24 55 1 58 24 56 1 59 26 57 1 60 27 58 1 61 28 59 1 62 29 60 1 63 30 61 1 64 31 62 1 65 32 63 1 66 32 64 1 67 32 65 1 68 33 66 1 69 34 67 1 70 34 68 1 71 34 69 1 72 35 70 1 73 36 71 1 @SUBSTRUCTURE 1 noname 1