@MOLECULE 50316286 72 77 1 SMALL USER_CHARGES @ATOM 1 O1 11.7584 -6.8862 0.7870 O.2 1 noname -0.2329 2 C1 10.6860 -6.3396 1.1243 C.2 1 noname 0.1278 3 O2 9.5093 -6.8311 0.6811 O.3 1 noname -0.1906 4 N1 10.7044 -5.2659 1.9258 N.3 1 noname -0.1112 5 C2 9.4417 -7.4841 -0.5780 C.3 1 noname 0.0467 6 C3 9.5548 -4.6800 2.2874 C.2 1 noname -0.0025 7 C4 8.3781 -5.4907 2.3927 C.2 1 noname -0.0198 8 C5 9.5589 -3.2721 2.5509 C.2 1 noname -0.0198 9 C6 7.1550 -4.8617 2.7740 C.2 1 noname -0.0113 10 C7 8.3340 -2.6629 2.9289 C.2 1 noname -0.0113 11 C8 7.1170 -3.4452 3.0407 C.2 1 noname -0.0162 12 C9 5.8975 -2.8138 3.4204 C.2 1 noname 0.0746 13 N2 5.8955 -1.4632 3.6282 N.2 1 noname -0.2582 14 N3 4.7186 -3.4753 3.6243 N.2 1 noname -0.2426 15 C10 4.8302 -0.7482 4.0525 C.2 1 noname 0.0577 16 C11 3.6130 -2.8057 4.0385 C.2 1 noname 0.1132 17 N4 5.0365 0.5549 4.3234 N.3 1 noname -0.0868 18 C12 3.6335 -1.4436 4.2729 C.2 1 noname -0.0166 19 N5 2.3724 -3.2009 4.3323 N.3 1 noname 0.0477 20 C13 4.7490 1.5453 3.3090 C.3 1 noname 0.0281 21 C14 5.7330 0.8290 5.5558 C.3 1 noname 0.0281 22 C15 2.3947 -1.0478 4.7465 C.2 1 noname 0.0335 23 N6 1.6817 -2.1957 4.7623 N.2 1 noname -0.2883 24 C16 1.9105 -4.5287 4.0865 C.3 1 noname -0.0043 25 C17 5.8555 2.6472 3.2847 C.3 1 noname 0.0599 26 C18 7.1158 1.4056 5.1311 C.3 1 noname 0.0599 27 C19 2.3677 -5.5313 5.2191 C.3 1 noname -0.0195 28 C20 0.3921 -4.5456 3.6745 C.3 1 noname -0.0195 29 O3 7.1084 2.2687 3.9420 O.3 1 noname -0.3786 30 C21 1.2612 -6.5072 5.7494 C.3 1 noname 0.0004 31 C22 -0.5334 -4.7956 4.9007 C.3 1 noname 0.0004 32 N7 -0.1385 -5.9628 5.7571 N.3 1 noname -0.2988 33 C23 -0.5593 -5.7200 7.1360 C.3 1 noname 0.0234 34 C24 -0.5203 -6.9729 7.8846 C.2 1 noname -0.0487 35 C25 -0.8806 -6.9920 9.2269 C.2 1 noname -0.0531 36 C26 -0.1227 -8.1466 7.2549 C.2 1 noname -0.0531 37 C27 -0.8433 -8.1848 9.9396 C.2 1 noname -0.0595 38 C28 -0.0855 -9.3394 7.9676 C.2 1 noname -0.0595 39 C29 -0.4458 -9.3585 9.3099 C.2 1 noname -0.0613 40 H1 11.5847 -4.8983 2.2574 H 1 noname 0.1395 41 H2 9.4498 -8.5638 -0.4282 H 1 noname 0.0536 42 H3 8.5231 -7.1949 -1.0884 H 1 noname 0.0536 43 H4 10.3005 -7.1949 -1.1838 H 1 noname 0.0536 44 H5 8.4126 -6.5606 2.1874 H 1 noname 0.0639 45 H6 10.4701 -2.6799 2.4661 H 1 noname 0.0639 46 H7 6.2501 -5.4631 2.8616 H 1 noname 0.0630 47 H8 8.3280 -1.5923 3.1335 H 1 noname 0.0630 48 H9 4.7941 1.0054 2.3631 H 1 noname 0.0459 49 H10 3.8172 2.0143 3.6249 H 1 noname 0.0459 50 H11 5.1666 1.6106 6.0621 H 1 noname 0.0459 51 H12 5.8880 -0.1339 6.0424 H 1 noname 0.0459 52 H13 2.0564 -0.0543 5.0411 H 1 noname 0.0865 53 H14 2.4650 -4.8141 3.1925 H 1 noname 0.0528 54 H15 6.1314 2.7962 2.2408 H 1 noname 0.0580 55 H16 5.4821 3.4843 3.8745 H 1 noname 0.0580 56 H17 7.4397 2.0630 5.9380 H 1 noname 0.0580 57 H18 7.7319 0.5544 4.8411 H 1 noname 0.0580 58 H19 3.1187 -6.1723 4.7574 H 1 noname 0.0299 59 H20 2.6336 -4.9076 6.0726 H 1 noname 0.0299 60 H21 0.1569 -3.5429 3.3175 H 1 noname 0.0299 61 H22 0.2595 -5.4037 3.0155 H 1 noname 0.0299 62 H23 1.2271 -7.3406 5.0478 H 1 noname 0.0431 63 H24 1.4908 -6.6877 6.7995 H 1 noname 0.0431 64 H25 -0.4281 -3.9246 5.5475 H 1 noname 0.0431 65 H26 -1.5111 -5.0607 4.4984 H 1 noname 0.0431 66 H27 0.1877 -5.0638 7.5825 H 1 noname 0.0481 67 H28 -1.6036 -5.4098 7.0968 H 1 noname 0.0481 68 H29 -1.1923 -6.0716 9.7207 H 1 noname 0.0626 69 H30 0.1598 -8.1316 6.2023 H 1 noname 0.0626 70 H31 -1.1259 -8.1998 10.9922 H 1 noname 0.0622 71 H32 0.2262 -10.2598 7.4738 H 1 noname 0.0622 72 H33 -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 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 19 1 20 16 18 1 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 19 24 1 26 20 25 1 27 21 26 1 28 22 23 2 29 24 27 1 30 24 28 1 31 25 29 1 32 26 29 1 33 27 30 1 34 28 31 1 35 30 32 1 36 31 32 1 37 32 33 1 38 33 34 1 39 34 35 2 40 34 36 1 41 35 37 1 42 36 38 2 43 37 39 2 44 38 39 1 45 4 40 1 46 5 41 1 47 5 42 1 48 5 43 1 49 7 44 1 50 8 45 1 51 9 46 1 52 10 47 1 53 20 48 1 54 20 49 1 55 21 50 1 56 21 51 1 57 22 52 1 58 24 53 1 59 25 54 1 60 25 55 1 61 26 56 1 62 26 57 1 63 27 58 1 64 27 59 1 65 28 60 1 66 28 61 1 67 30 62 1 68 30 63 1 69 31 64 1 70 31 65 1 71 33 66 1 72 33 67 1 73 35 68 1 74 36 69 1 75 37 70 1 76 38 71 1 77 39 72 1 @SUBSTRUCTURE 1 noname 1