@MOLECULE 71722017 86 86 1 SMALL USER_CHARGES @ATOM 1 O1 3.2204 2.8237 -1.3825 O.2 1 noname -0.2883 2 O2 3.8866 -1.6316 -4.6257 O.2 1 noname -0.2900 3 O3 -1.1854 1.1717 -2.8923 O.2 1 noname -0.2899 4 O4 -1.3234 -1.1114 -6.8890 O.2 1 noname -0.2902 5 O5 -0.5227 -1.7020 -2.9958 O.2 1 noname -0.2924 6 N1 4.4195 1.3548 -2.6418 N.3 1 noname -0.0560 7 N2 0.9232 1.8683 -2.9682 N.3 1 noname -0.0661 8 N3 2.8017 -1.1685 -2.7087 N.3 1 noname -0.0665 9 N4 -1.2458 0.7699 -5.6569 N.3 1 noname -0.0664 10 N5 1.6793 -0.1185 -5.6762 N.3 1 noname -0.3203 11 N6 0.4169 -1.1801 -1.0547 N.3 1 noname -0.0852 12 N7 4.1303 -2.8109 -9.2488 N.2 1 noname -0.2644 13 N8 5.8318 -3.8064 -10.3098 N.3 1 noname -0.1342 14 N9 3.8070 -4.8219 -10.1782 N.3 1 noname -0.1342 15 C1 4.6621 0.2910 -3.5778 C.3 1 noname 0.0907 16 C2 6.1032 -0.2171 -3.3208 C.3 1 noname -0.0274 17 C3 5.6130 1.6501 -1.9068 C.3 1 noname 0.0067 18 C4 6.5863 0.4924 -2.0625 C.3 1 noname -0.0379 19 C5 2.1753 2.4431 -3.4407 C.3 1 noname 0.0903 20 C6 3.2968 2.1844 -2.4691 C.2 1 noname 0.0543 21 C7 1.9572 3.9601 -3.6587 C.3 1 noname -0.0227 22 C8 3.7649 -0.8789 -3.6289 C.2 1 noname 0.0493 23 C9 -0.6526 1.9563 -5.0463 C.3 1 noname 0.0903 24 C10 -1.5624 3.2237 -5.2473 C.3 1 noname -0.0201 25 C11 -0.2812 1.6804 -3.6147 C.2 1 noname 0.0495 26 C12 3.2568 4.5959 -4.1564 C.3 1 noname -0.0608 27 C13 1.5444 4.6111 -2.3371 C.3 1 noname -0.0608 28 C14 -3.0237 3.0994 -4.7796 C.3 1 noname -0.0516 29 C15 1.8011 -2.1910 -2.8420 C.3 1 noname 0.0847 30 C16 -1.6405 3.6535 -6.7242 C.3 1 noname -0.0605 31 C17 -0.6189 -0.1872 -6.4254 C.2 1 noname 0.0491 32 C18 -3.7588 4.4141 -5.0483 C.3 1 noname -0.0650 33 C19 0.7913 -0.2122 -6.8350 C.3 1 noname 0.0789 34 C20 2.2298 -3.4934 -2.1481 C.3 1 noname -0.0408 35 C21 1.0789 -1.5089 -7.5944 C.3 1 noname -0.0277 36 C22 0.5242 -1.6866 -2.2969 C.2 1 noname 0.0412 37 C23 2.5345 -1.5117 -8.0658 C.3 1 noname -0.0314 38 C24 2.8221 -2.8084 -8.8252 C.3 1 noname 0.0419 39 C25 4.5855 -3.8040 -9.9062 C.2 1 noname -0.1445 40 H1 4.6482 0.7318 -4.5741 H 1 noname 0.0568 41 H2 6.0835 -1.2929 -3.1464 H 1 noname 0.0288 42 H3 6.7155 0.0190 -4.1911 H 1 noname 0.0288 43 H4 5.3679 1.7794 -0.8527 H 1 noname 0.0436 44 H5 6.0100 2.5949 -2.2780 H 1 noname 0.0436 45 H6 6.4926 -0.1783 -1.2085 H 1 noname 0.0280 46 H7 7.6260 0.8135 -2.1252 H 1 noname 0.0280 47 H8 2.4854 2.0374 -4.4021 H 1 noname 0.0569 48 H9 1.1718 4.1116 -4.3992 H 1 noname 0.0318 49 H10 0.9420 1.5651 -2.0426 H 1 noname 0.1319 50 H11 0.2677 2.1822 -5.5813 H 1 noname 0.0569 51 H12 -1.0935 4.0382 -4.6989 H 1 noname 0.0321 52 H13 3.1032 5.6640 -4.3099 H 1 noname 0.0234 53 H14 3.5508 4.1321 -5.0980 H 1 noname 0.0234 54 H15 4.0422 4.4445 -3.4160 H 1 noname 0.0234 55 H16 1.3909 5.6793 -2.4906 H 1 noname 0.0234 56 H17 0.6186 4.1582 -1.9825 H 1 noname 0.0234 57 H18 2.3299 4.4597 -1.5966 H 1 noname 0.0234 58 H19 2.7973 -0.6332 -1.9033 H 1 noname 0.1318 59 H20 -3.5122 2.2919 -5.3249 H 1 noname 0.0267 60 H21 -3.0461 2.8823 -3.7117 H 1 noname 0.0267 61 H22 -2.2013 0.6029 -5.5063 H 1 noname 0.1319 62 H23 -2.2794 4.5321 -6.8136 H 1 noname 0.0234 63 H24 -2.0567 2.8396 -7.3179 H 1 noname 0.0234 64 H25 -0.6406 3.8929 -7.0862 H 1 noname 0.0234 65 H26 1.6403 -2.4459 -3.9001 H 1 noname 0.0563 66 H27 -4.7935 4.3261 -4.7171 H 1 noname 0.0230 67 H28 -3.7363 4.6312 -6.1163 H 1 noname 0.0230 68 H29 -3.2702 5.2216 -4.5030 H 1 noname 0.0230 69 H30 1.0024 0.6744 -7.4329 H 1 noname 0.0559 70 H31 1.4488 -4.2439 -2.2696 H 1 noname 0.0251 71 H32 2.3897 -3.3039 -1.0867 H 1 noname 0.0251 72 H33 3.1551 -3.8561 -2.5958 H 1 noname 0.0251 73 H34 0.4173 -1.5787 -8.4578 H 1 noname 0.0288 74 H35 0.9085 -2.3608 -6.9362 H 1 noname 0.0288 75 H36 2.7049 -0.6597 -8.7240 H 1 noname 0.0286 76 H37 3.1962 -1.4419 -7.2024 H 1 noname 0.0286 77 H38 1.5072 -0.9079 -5.0503 H 1 noname 0.1191 78 H39 1.4993 0.7560 -5.1788 H 1 noname 0.1191 79 H40 2.1605 -2.8782 -9.6886 H 1 noname 0.0515 80 H41 2.6517 -3.6604 -8.1670 H 1 noname 0.0515 81 H42 -0.4324 -0.8276 -0.7409 H 1 noname 0.1271 82 H43 1.1800 -1.1829 -0.4547 H 1 noname 0.1271 83 H44 6.0142 -4.6285 -10.7913 H 1 noname 0.1267 84 H45 5.9835 -3.0482 -10.8955 H 1 noname 0.1267 85 H46 4.3057 -5.4853 -10.6802 H 1 noname 0.1267 86 H47 3.0509 -4.5190 -10.7048 H 1 noname 0.1267 @BOND 1 1 20 2 2 2 22 2 3 3 25 2 4 4 31 2 5 5 36 2 6 6 15 1 7 6 17 1 8 6 20 1 9 19 7 1 10 7 25 1 11 7 49 1 12 8 22 1 13 29 8 1 14 8 58 1 15 23 9 1 16 9 31 1 17 9 61 1 18 33 10 1 19 10 77 1 20 10 78 1 21 11 36 1 22 11 81 1 23 11 82 1 24 12 38 1 25 12 39 2 26 13 39 1 27 13 83 1 28 13 84 1 29 14 39 1 30 14 85 1 31 14 86 1 32 15 16 1 33 15 22 1 34 15 40 1 35 16 18 1 36 16 41 1 37 16 42 1 38 17 18 1 39 17 43 1 40 17 44 1 41 18 45 1 42 18 46 1 43 19 20 1 44 19 21 1 45 19 47 1 46 21 26 1 47 21 27 1 48 21 48 1 49 23 24 1 50 23 25 1 51 23 50 1 52 24 28 1 53 24 30 1 54 24 51 1 55 26 52 1 56 26 53 1 57 26 54 1 58 27 55 1 59 27 56 1 60 27 57 1 61 28 32 1 62 28 59 1 63 28 60 1 64 29 34 1 65 29 36 1 66 29 65 1 67 30 62 1 68 30 63 1 69 30 64 1 70 31 33 1 71 32 66 1 72 32 67 1 73 32 68 1 74 33 35 1 75 33 69 1 76 34 70 1 77 34 71 1 78 34 72 1 79 35 37 1 80 35 73 1 81 35 74 1 82 37 38 1 83 37 75 1 84 37 76 1 85 38 79 1 86 38 80 1 @SUBSTRUCTURE 1 noname 1