@MOLECULE DB03634 87 89 1 SMALL USER_CHARGES @ATOM 1 O1 -8.2317 -3.9136 0.4995 O.3 1 noname -0.3413 2 C1 -6.8812 -4.0276 -0.0637 C.3 1 noname 0.1863 3 C2 -9.3662 -4.5278 -0.1938 C.3 1 noname 0.1124 4 O2 -6.2043 -2.8084 0.2770 O.3 1 noname -0.3497 5 C3 -6.8316 -4.2944 -1.6120 C.3 1 noname 0.1333 6 C4 -9.4027 -4.1544 -1.7182 C.3 1 noname 0.1112 7 C5 -9.4103 -6.0622 -0.0149 C.3 1 noname 0.0722 8 C6 -4.7994 -3.0379 0.2143 C.3 1 noname 0.0517 9 O3 -6.8364 -5.7019 -1.8525 O.3 1 noname -0.3849 10 C7 -8.0508 -3.5930 -2.2474 C.3 1 noname 0.1134 11 O4 -10.4124 -3.1840 -1.9588 O.3 1 noname -0.3874 12 O5 -9.5213 -6.3748 1.3658 O.3 1 noname -0.3934 13 C8 -4.0481 -1.7234 0.1455 C.3 1 noname -0.0096 14 O6 -7.9531 -3.6531 -3.6651 O.3 1 noname -0.3873 15 C9 -2.6480 -2.1303 -0.2898 C.3 1 noname 0.0440 16 N1 -1.9001 -1.0234 -0.0772 N.2 1 noname -0.2268 17 C10 -0.6404 -0.9532 -0.3106 C.2 1 noname 0.0028 18 O7 -0.0178 -2.0097 -0.7991 O.3 1 noname -0.2610 19 C11 0.0761 0.1899 -0.0663 C.2 1 noname -0.0022 20 C12 1.4664 0.1757 -0.3699 C.2 1 noname 0.0114 21 C13 -0.5273 1.3751 0.4812 C.2 1 noname -0.0037 22 C14 2.2282 1.3514 -0.1197 C.2 1 noname -0.0022 23 C15 0.2084 2.5565 0.7389 C.2 1 noname -0.0222 24 C16 3.5653 1.3183 -0.4202 C.2 1 noname 0.0028 25 C17 1.5892 2.5170 0.4279 C.2 1 noname -0.0037 26 C18 -0.4219 3.7503 1.2949 C.3 1 noname 0.1047 27 O8 4.0767 0.2114 -0.9258 O.3 1 noname -0.2610 28 N2 4.3368 2.3238 -0.2279 N.2 1 noname -0.2268 29 N3 -0.3619 3.7031 2.6678 N.2 1 noname -0.0875 30 C19 5.6549 2.3204 -0.5192 C.3 1 noname 0.0440 31 N4 -0.8125 4.5674 3.2986 N.1 1 noname 0.0067 32 C20 6.0592 3.7188 -0.1011 C.3 1 noname -0.0096 33 N5 -1.2630 5.4316 3.9294 N.2 1 noname -0.1016 34 C21 7.4697 3.8135 -0.6812 C.3 1 noname 0.0517 35 O9 8.1630 4.9646 -0.2025 O.3 1 noname -0.3497 36 C22 9.5561 4.8405 -0.4618 C.3 1 noname 0.1863 37 O10 10.1645 6.1850 -0.3558 O.3 1 noname -0.3413 38 C23 10.2445 3.7445 0.4239 C.3 1 noname 0.1333 39 C24 11.4990 6.3260 0.1799 C.3 1 noname 0.1124 40 O11 11.3621 3.2090 -0.2694 O.3 1 noname -0.3849 41 C25 10.7190 4.4270 1.7031 C.3 1 noname 0.1134 42 C26 11.7921 5.5117 1.4789 C.3 1 noname 0.1112 43 C27 12.5221 5.9560 -0.8958 C.3 1 noname 0.0722 44 O12 11.2156 3.4491 2.6051 O.3 1 noname -0.3873 45 O13 11.8164 6.3911 2.5935 O.3 1 noname -0.3874 46 O14 12.3671 6.8184 -2.0132 O.3 1 noname -0.3934 47 H1 -6.3931 -4.8618 0.4403 H 1 noname 0.0951 48 H2 -10.2141 -4.0877 0.3311 H 1 noname 0.0657 49 H3 -5.9096 -3.9764 -2.0987 H 1 noname 0.0682 50 H4 -9.6907 -5.0352 -2.2920 H 1 noname 0.0657 51 H5 -10.3302 -6.4317 -0.4682 H 1 noname 0.0591 52 H6 -8.4480 -6.4692 -0.3254 H 1 noname 0.0591 53 H7 -4.5412 -3.5166 1.1589 H 1 noname 0.0568 54 H8 -4.6328 -3.5630 -0.7262 H 1 noname 0.0568 55 H9 -6.8380 -6.1698 -1.0142 H 1 noname 0.2108 56 H10 -8.0226 -2.5228 -2.0426 H 1 noname 0.0658 57 H11 -10.7503 -2.8593 -1.1210 H 1 noname 0.2106 58 H12 -9.5303 -7.3281 1.4784 H 1 noname 0.2101 59 H13 -4.4895 -1.1261 -0.6523 H 1 noname 0.0309 60 H14 -3.9838 -1.3204 1.1562 H 1 noname 0.0309 61 H15 -7.9338 -4.5710 -3.9459 H 1 noname 0.2106 62 H16 -2.2603 -2.8910 0.3878 H 1 noname 0.0516 63 H17 -2.6342 -2.3013 -1.3663 H 1 noname 0.0516 64 H18 0.3032 -2.5543 -0.0767 H 1 noname 0.2199 65 H19 1.9372 -0.7156 -0.7847 H 1 noname 0.0638 66 H20 -1.5927 1.3782 0.7117 H 1 noname 0.0633 67 H21 2.1799 3.4135 0.6162 H 1 noname 0.0633 68 H22 0.1790 4.6113 1.0023 H 1 noname 0.0497 69 H23 -1.4820 3.7150 1.0441 H 1 noname 0.0497 70 H24 4.3461 -0.3716 -0.2123 H 1 noname 0.2199 71 H25 6.1202 1.5849 0.1371 H 1 noname 0.0516 72 H26 5.7376 2.2152 -1.6010 H 1 noname 0.0516 73 H27 5.4203 4.4308 -0.6235 H 1 noname 0.0309 74 H28 6.1286 3.7447 0.9864 H 1 noname 0.0309 75 H29 8.0379 2.9640 -0.3024 H 1 noname 0.0568 76 H30 7.3727 3.9689 -1.7557 H 1 noname 0.0568 77 H31 9.6362 4.5303 -1.5036 H 1 noname 0.0951 78 H32 9.6155 2.8791 0.6326 H 1 noname 0.0682 79 H33 11.5135 7.3868 0.4300 H 1 noname 0.0657 80 H34 12.0125 2.8973 0.3643 H 1 noname 0.2108 81 H35 9.8512 4.8831 2.1797 H 1 noname 0.0658 82 H36 12.7843 5.0614 1.4494 H 1 noname 0.0657 83 H37 13.5167 6.1658 -0.5023 H 1 noname 0.0591 84 H38 12.2805 4.9584 -1.2627 H 1 noname 0.0591 85 H39 11.0672 3.7414 3.5074 H 1 noname 0.2106 86 H40 11.8340 5.8787 3.4051 H 1 noname 0.2106 87 H41 12.2566 6.2938 -2.8095 H 1 noname 0.2101 @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 8 13 1 14 10 14 1 15 13 15 1 16 15 16 1 17 16 17 2 18 17 18 1 19 17 19 1 20 19 20 2 21 19 21 1 22 20 22 1 23 21 23 2 24 22 24 1 25 22 25 2 26 23 26 1 27 23 25 1 28 24 27 1 29 24 28 2 30 26 29 1 31 28 30 1 32 29 31 2 33 30 32 1 34 31 33 2 35 32 34 1 36 34 35 1 37 36 35 1 38 36 37 1 39 36 38 1 40 37 39 1 41 38 40 1 42 38 41 1 43 39 42 1 44 39 43 1 45 41 44 1 46 41 42 1 47 42 45 1 48 43 46 1 49 2 47 1 50 3 48 1 51 5 49 1 52 6 50 1 53 7 51 1 54 7 52 1 55 8 53 1 56 8 54 1 57 9 55 1 58 10 56 1 59 11 57 1 60 12 58 1 61 13 59 1 62 13 60 1 63 14 61 1 64 15 62 1 65 15 63 1 66 18 64 1 67 20 65 1 68 21 66 1 69 25 67 1 70 26 68 1 71 26 69 1 72 27 70 1 73 30 71 1 74 30 72 1 75 32 73 1 76 32 74 1 77 34 75 1 78 34 76 1 79 36 77 1 80 38 78 1 81 39 79 1 82 40 80 1 83 41 81 1 84 42 82 1 85 43 83 1 86 43 84 1 87 44 85 1 88 45 86 1 89 46 87 1 @SUBSTRUCTURE 1 noname 1