@MOLECULE 35576 75 80 1 SMALL USER_CHARGES @ATOM 1 O1 11.7584 -6.8862 0.7870 O.2 1 noname -0.2326 2 C1 10.6860 -6.3396 1.1243 C.2 1 noname 0.1286 3 O2 9.5093 -6.8311 0.6811 O.3 1 noname -0.1885 4 N1 10.7044 -5.2659 1.9258 N.3 1 noname -0.1111 5 C2 9.4417 -7.4841 -0.5780 C.3 1 noname 0.0549 6 C3 9.5548 -4.6800 2.2874 C.2 1 noname -0.0025 7 C4 8.0053 -7.9420 -0.8385 C.3 1 noname -0.0409 8 C5 8.3781 -5.4907 2.3927 C.2 1 noname -0.0198 9 C6 9.5589 -3.2721 2.5509 C.2 1 noname -0.0198 10 C7 7.1550 -4.8617 2.7740 C.2 1 noname -0.0113 11 C8 8.3340 -2.6629 2.9289 C.2 1 noname -0.0113 12 C9 7.1170 -3.4452 3.0407 C.2 1 noname -0.0162 13 C10 5.8975 -2.8138 3.4204 C.2 1 noname 0.0746 14 N2 5.8955 -1.4632 3.6282 N.2 1 noname -0.2582 15 N3 4.7186 -3.4753 3.6243 N.2 1 noname -0.2426 16 C11 4.8302 -0.7482 4.0525 C.2 1 noname 0.0577 17 C12 3.6130 -2.8057 4.0385 C.2 1 noname 0.1132 18 N4 5.0365 0.5549 4.3234 N.3 1 noname -0.0868 19 C13 3.6335 -1.4436 4.2729 C.2 1 noname -0.0166 20 N5 2.3724 -3.2009 4.3323 N.3 1 noname 0.0477 21 C14 4.7490 1.5453 3.3090 C.3 1 noname 0.0281 22 C15 5.7330 0.8290 5.5558 C.3 1 noname 0.0281 23 C16 2.3947 -1.0478 4.7465 C.2 1 noname 0.0335 24 N6 1.6817 -2.1957 4.7623 N.2 1 noname -0.2883 25 C17 1.9105 -4.5287 4.0865 C.3 1 noname -0.0043 26 C18 5.8555 2.6472 3.2847 C.3 1 noname 0.0599 27 C19 7.1158 1.4056 5.1311 C.3 1 noname 0.0599 28 C20 2.3677 -5.5313 5.2191 C.3 1 noname -0.0195 29 C21 0.3921 -4.5456 3.6745 C.3 1 noname -0.0195 30 O3 7.1084 2.2687 3.9420 O.3 1 noname -0.3786 31 C22 1.2612 -6.5072 5.7494 C.3 1 noname 0.0004 32 C23 -0.5334 -4.7956 4.9007 C.3 1 noname 0.0004 33 N7 -0.1385 -5.9628 5.7571 N.3 1 noname -0.2988 34 C24 -0.5593 -5.7200 7.1360 C.3 1 noname 0.0234 35 C25 -0.5203 -6.9729 7.8846 C.2 1 noname -0.0487 36 C26 -0.8806 -6.9920 9.2269 C.2 1 noname -0.0531 37 C27 -0.1227 -8.1466 7.2549 C.2 1 noname -0.0531 38 C28 -0.8433 -8.1848 9.9396 C.2 1 noname -0.0595 39 C29 -0.0855 -9.3394 7.9676 C.2 1 noname -0.0595 40 C30 -0.4458 -9.3585 9.3099 C.2 1 noname -0.0613 41 H1 11.5847 -4.8983 2.2574 H 1 noname 0.1395 42 H2 9.6919 -6.7211 -1.3151 H 1 noname 0.0570 43 H3 10.0664 -8.3719 -0.4790 H 1 noname 0.0570 44 H4 7.4974 -8.1039 0.1122 H 1 noname 0.0254 45 H5 7.4773 -7.1762 -1.4067 H 1 noname 0.0254 46 H6 8.0179 -8.8721 -1.4067 H 1 noname 0.0254 47 H7 8.4126 -6.5606 2.1874 H 1 noname 0.0639 48 H8 10.4701 -2.6799 2.4661 H 1 noname 0.0639 49 H9 6.2501 -5.4631 2.8616 H 1 noname 0.0630 50 H10 8.3280 -1.5923 3.1335 H 1 noname 0.0630 51 H11 4.7941 1.0054 2.3631 H 1 noname 0.0459 52 H12 3.8172 2.0143 3.6249 H 1 noname 0.0459 53 H13 5.1666 1.6106 6.0621 H 1 noname 0.0459 54 H14 5.8880 -0.1339 6.0424 H 1 noname 0.0459 55 H15 2.0564 -0.0543 5.0411 H 1 noname 0.0865 56 H16 2.4650 -4.8141 3.1925 H 1 noname 0.0528 57 H17 6.1314 2.7962 2.2408 H 1 noname 0.0580 58 H18 5.4821 3.4843 3.8745 H 1 noname 0.0580 59 H19 7.4397 2.0630 5.9380 H 1 noname 0.0580 60 H20 7.7319 0.5544 4.8411 H 1 noname 0.0580 61 H21 3.1187 -6.1723 4.7574 H 1 noname 0.0299 62 H22 2.6336 -4.9076 6.0726 H 1 noname 0.0299 63 H23 0.1569 -3.5429 3.3175 H 1 noname 0.0299 64 H24 0.2595 -5.4037 3.0155 H 1 noname 0.0299 65 H25 1.2271 -7.3406 5.0478 H 1 noname 0.0431 66 H26 1.4908 -6.6877 6.7995 H 1 noname 0.0431 67 H27 -0.4281 -3.9246 5.5475 H 1 noname 0.0431 68 H28 -1.5111 -5.0607 4.4984 H 1 noname 0.0431 69 H29 0.1877 -5.0638 7.5825 H 1 noname 0.0481 70 H30 -1.6036 -5.4098 7.0968 H 1 noname 0.0481 71 H31 -1.1923 -6.0716 9.7207 H 1 noname 0.0626 72 H32 0.1598 -8.1316 6.2023 H 1 noname 0.0626 73 H33 -1.1259 -8.1998 10.9922 H 1 noname 0.0622 74 H34 0.2262 -10.2598 7.4738 H 1 noname 0.0622 75 H35 -0.4166 -10.2939 9.8688 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 2 8 6 9 1 9 8 10 1 10 9 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 20 1 21 17 19 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 20 25 1 27 21 26 1 28 22 27 1 29 23 24 2 30 25 28 1 31 25 29 1 32 26 30 1 33 27 30 1 34 28 31 1 35 29 32 1 36 31 33 1 37 32 33 1 38 33 34 1 39 34 35 1 40 35 36 2 41 35 37 1 42 36 38 1 43 37 39 2 44 38 40 2 45 39 40 1 46 4 41 1 47 5 42 1 48 5 43 1 49 7 44 1 50 7 45 1 51 7 46 1 52 8 47 1 53 9 48 1 54 10 49 1 55 11 50 1 56 21 51 1 57 21 52 1 58 22 53 1 59 22 54 1 60 23 55 1 61 25 56 1 62 26 57 1 63 26 58 1 64 27 59 1 65 27 60 1 66 28 61 1 67 28 62 1 68 29 63 1 69 29 64 1 70 31 65 1 71 31 66 1 72 32 67 1 73 32 68 1 74 34 69 1 75 34 70 1 76 36 71 1 77 37 72 1 78 38 73 1 79 39 74 1 80 40 75 1 @SUBSTRUCTURE 1 noname 1