@MOLECULE 71417597 70 70 1 SMALL USER_CHARGES @ATOM 1 O1 2.5206 0.0999 -1.6443 O.2 1 noname -0.2899 2 O2 5.3938 1.5443 -3.3905 O.2 1 noname -0.2924 3 O3 1.4137 -1.6746 -6.0145 O.2 1 noname -0.2904 4 O4 4.2358 -4.4334 -2.8645 O.2 1 noname -0.2911 5 N1 4.7394 -0.1098 -1.0901 N.3 1 noname -0.0663 6 N2 3.8672 -2.9246 -1.2146 N.3 1 noname -0.0671 7 N3 2.2935 -2.6271 -4.2364 N.3 1 noname -0.0686 8 N4 -0.6681 -0.7245 -4.2672 N.3 1 noname -0.3203 9 N5 1.2767 -0.7739 1.6450 N.3 1 noname -0.0483 10 N6 7.2018 2.0145 -2.1234 N.3 1 noname -0.0852 11 N7 7.8155 5.1463 3.1940 N.3 1 noname -0.3304 12 N8 -5.6325 -4.8846 -5.5532 N.3 1 noname -0.3304 13 N9 2.0432 0.9320 2.8152 N.2 1 noname -0.2418 14 C1 5.0960 1.2828 -1.0636 C.3 1 noname 0.0875 15 C2 5.7905 1.6187 0.2902 C.3 1 noname -0.0288 16 C3 5.9210 3.1515 0.5177 C.3 1 noname -0.0501 17 C4 3.1347 -1.8891 -0.5374 C.3 1 noname 0.0930 18 C5 6.6922 3.4426 1.8102 C.3 1 noname -0.0408 19 C6 3.4065 -1.9244 0.9963 C.3 1 noname 0.0113 20 C7 3.4523 -0.5806 -1.1600 C.2 1 noname 0.0495 21 C8 -1.1267 -3.0411 -5.1541 C.3 1 noname -0.0294 22 C9 -0.2092 -2.1179 -4.3280 C.3 1 noname 0.0789 23 C10 -2.5206 -3.1612 -4.5285 C.3 1 noname -0.0501 24 C11 5.8994 1.6372 -2.2408 C.2 1 noname 0.0413 25 C12 -3.3948 -4.0388 -5.4043 C.3 1 noname -0.0408 26 C13 7.0534 4.9301 1.9683 C.3 1 noname -0.0076 27 C14 2.5992 -0.9072 1.6920 C.2 1 noname -0.0675 28 C15 1.1910 -2.1376 -4.8735 C.2 1 noname 0.0482 29 C16 3.4844 -3.5726 -2.3582 C.2 1 noname 0.0478 30 C17 2.2058 -3.3609 -3.0222 C.3 1 noname 0.0766 31 C18 -4.7653 -4.0429 -4.7418 C.3 1 noname -0.0076 32 C19 3.0723 0.1578 2.4645 C.2 1 noname 0.0121 33 C20 0.9441 0.3350 2.3326 C.2 1 noname -0.0518 34 H1 4.1889 1.8973 -1.0881 H 1 noname 0.0566 35 H2 5.1497 1.2400 1.0693 H 1 noname 0.0287 36 H3 6.7112 1.0393 0.3777 H 1 noname 0.0287 37 H4 4.9145 3.5674 0.6315 H 1 noname 0.0268 38 H5 6.4253 3.6229 -0.3328 H 1 noname 0.0268 39 H6 2.0562 -2.0522 -0.6059 H 1 noname 0.0570 40 H7 5.4453 -0.7522 -0.9208 H 1 noname 0.1318 41 H8 6.1009 3.1192 2.6668 H 1 noname 0.0279 42 H9 7.6324 2.8910 1.8139 H 1 noname 0.0279 43 H10 3.1609 -2.9122 1.3861 H 1 noname 0.0351 44 H11 4.4650 -1.7496 1.1886 H 1 noname 0.0351 45 H12 -1.2158 -2.6518 -6.1682 H 1 noname 0.0287 46 H13 -0.7092 -4.0469 -5.2017 H 1 noname 0.0287 47 H14 -0.2607 -2.4773 -3.3000 H 1 noname 0.0559 48 H15 -2.9679 -2.1707 -4.4452 H 1 noname 0.0268 49 H16 -2.4662 -3.5695 -3.5194 H 1 noname 0.0268 50 H17 4.7341 -3.1564 -0.8300 H 1 noname 0.1318 51 H18 -3.4729 -3.5976 -6.3979 H 1 noname 0.0279 52 H19 -3.0009 -5.0500 -5.5069 H 1 noname 0.0279 53 H20 6.1402 5.5245 1.9987 H 1 noname 0.0425 54 H21 7.6502 5.2449 1.1123 H 1 noname 0.0425 55 H22 1.5218 -2.8552 -2.3407 H 1 noname 0.0529 56 H23 1.7544 -4.3106 -3.3092 H 1 noname 0.0529 57 H24 -5.1613 -3.0276 -4.7199 H 1 noname 0.0425 58 H25 -4.6970 -4.4589 -3.7366 H 1 noname 0.0425 59 H26 3.1711 -2.4943 -4.6526 H 1 noname 0.1316 60 H27 -0.0143 -0.1747 -3.7061 H 1 noname 0.1191 61 H28 -1.5960 -0.6898 -3.8404 H 1 noname 0.1191 62 H29 0.6546 -1.3658 1.1845 H 1 noname 0.1534 63 H30 4.0399 0.3099 2.7150 H 1 noname 0.0856 64 H31 7.6324 1.9875 -1.2540 H 1 noname 0.1271 65 H32 7.6481 2.4144 -2.8845 H 1 noname 0.1271 66 H33 8.0457 6.1382 3.2815 H 1 noname 0.1184 67 H34 7.2570 4.8539 3.9984 H 1 noname 0.1184 68 H35 -0.0041 0.6581 2.4843 H 1 noname 0.1013 69 H36 -6.5660 -4.9120 -5.1382 H 1 noname 0.1184 70 H37 -5.6913 -4.5015 -6.4989 H 1 noname 0.1184 @BOND 1 1 20 2 2 2 24 2 3 3 28 2 4 4 29 2 5 14 5 1 6 5 20 1 7 5 40 1 8 17 6 1 9 6 29 1 10 6 50 1 11 7 28 1 12 7 30 1 13 7 59 1 14 22 8 1 15 8 60 1 16 8 61 1 17 9 27 1 18 9 33 1 19 9 62 1 20 10 24 1 21 10 64 1 22 10 65 1 23 11 26 1 24 11 66 1 25 11 67 1 26 12 31 1 27 12 69 1 28 12 70 1 29 13 32 1 30 13 33 2 31 14 15 1 32 14 24 1 33 14 34 1 34 15 16 1 35 15 35 1 36 15 36 1 37 16 18 1 38 16 37 1 39 16 38 1 40 17 19 1 41 17 20 1 42 17 39 1 43 18 26 1 44 18 41 1 45 18 42 1 46 19 27 1 47 19 43 1 48 19 44 1 49 21 22 1 50 21 23 1 51 21 45 1 52 21 46 1 53 22 28 1 54 22 47 1 55 23 25 1 56 23 48 1 57 23 49 1 58 25 31 1 59 25 51 1 60 25 52 1 61 26 53 1 62 26 54 1 63 27 32 2 64 29 30 1 65 30 55 1 66 30 56 1 67 31 57 1 68 31 58 1 69 32 63 1 70 33 68 1 @SUBSTRUCTURE 1 noname 1