@MOLECULE 118984439 88 89 1 SMALL USER_CHARGES @ATOM 1 O1 1.1982 -1.9904 -11.0642 O.3 1 noname -0.3419 2 O2 4.2904 0.1294 -10.9958 O.3 1 noname -0.3425 3 O3 -0.6873 -3.4073 -10.8748 O.3 1 noname -0.3423 4 O4 0.4673 0.9832 -9.8391 O.3 1 noname -0.3612 5 O5 3.2145 2.1341 -11.1334 O.3 1 noname -0.3664 6 O6 -3.0468 -1.1755 -13.4998 O.3 1 noname -0.3884 7 O7 -3.4884 -4.0135 -12.7523 O.3 1 noname -0.3874 8 O8 3.5651 -0.7688 -13.5742 O.3 1 noname -0.3934 9 O9 0.9494 -5.4466 -12.0648 O.3 1 noname -0.3934 10 O10 4.1707 -0.4346 -5.9561 O.2 1 noname -0.2973 11 O11 -0.8257 1.1637 -6.5526 O.2 1 noname -0.2861 12 O12 -1.2677 4.9903 -8.1210 O.2 1 noname -0.2900 13 O13 -1.2794 8.5371 -7.0772 O.3 1 noname -0.2138 14 O14 0.6028 9.6354 -7.5097 O.2 1 noname -0.2494 15 O15 4.7009 5.2745 -9.8629 O.2 1 noname -0.2985 16 N1 3.5459 0.2031 -8.0206 N.3 1 noname -0.0737 17 N2 -1.1103 0.0992 -11.9486 N.3 1 noname -0.3212 18 N3 0.3352 2.8777 -7.5387 N.3 1 noname -0.0629 19 N4 0.3499 6.2901 -7.1965 N.3 1 noname -0.0657 20 N5 4.7042 7.4499 -9.2991 N.3 1 noname -0.0909 21 C1 1.8898 -0.7085 -10.9393 C.3 1 noname 0.1172 22 C2 1.5958 0.0788 -9.6008 C.3 1 noname 0.1081 23 C3 2.8313 0.8989 -9.0636 C.3 1 noname 0.0937 24 C4 3.4166 -1.0160 -11.1183 C.3 1 noname 0.1127 25 C5 -0.2485 -2.0425 -11.0585 C.3 1 noname 0.1761 26 C6 -0.9470 -1.3175 -12.2481 C.3 1 noname 0.0849 27 C7 3.9049 1.2855 -10.1751 C.3 1 noname 0.1733 28 C8 -2.3523 -1.9111 -12.4906 C.3 1 noname 0.1026 29 C9 -2.2085 -3.3983 -12.8833 C.3 1 noname 0.1102 30 C10 -1.1176 -4.1503 -12.0381 C.3 1 noname 0.1123 31 C11 3.7735 -1.6679 -12.4914 C.3 1 noname 0.0722 32 C12 0.1207 -4.6063 -12.8572 C.3 1 noname 0.0722 33 C13 -0.6178 1.0414 -8.8692 C.3 1 noname 0.1285 34 C14 3.4150 0.2574 -6.6484 C.2 1 noname 0.0386 35 C15 -1.8189 1.8944 -9.3892 C.3 1 noname -0.0301 36 C16 -0.3160 1.6850 -7.5842 C.2 1 noname 0.0549 37 C17 2.4628 1.0357 -5.8603 C.3 1 noname 0.0095 38 C18 0.0969 3.8973 -6.5523 C.3 1 noname 0.0850 39 C19 1.3006 4.0860 -5.5910 C.3 1 noname -0.0408 40 C20 -0.3215 5.1054 -7.3078 C.2 1 noname 0.0495 41 C21 0.4555 7.2963 -8.1940 C.3 1 noname 0.1004 42 C22 1.9569 7.3313 -8.5428 C.3 1 noname -0.0195 43 C23 2.6338 6.0566 -9.1085 C.3 1 noname 0.0230 44 C24 -0.0404 8.5571 -7.5986 C.2 1 noname 0.1440 45 C25 4.0621 6.2563 -9.4341 C.2 1 noname 0.0325 46 H1 1.6131 -0.0755 -11.7829 H 1 noname 0.0661 47 H2 1.3305 -0.6768 -8.8477 H 1 noname 0.0650 48 H3 2.4789 1.8509 -8.6743 H 1 noname 0.0550 49 H4 3.7033 -1.7266 -10.3296 H 1 noname 0.0657 50 H5 -0.5893 -1.5855 -10.1375 H 1 noname 0.0940 51 H6 -0.3458 -1.4236 -13.1551 H 1 noname 0.0544 52 H7 4.8597 1.8317 -9.7356 H 1 noname 0.0938 53 H8 -2.9309 -1.8286 -11.5655 H 1 noname 0.0647 54 H9 -1.9439 -3.4381 -13.9419 H 1 noname 0.0656 55 H10 -1.5811 -5.0557 -11.6397 H 1 noname 0.0657 56 H11 3.1924 -2.5730 -12.6819 H 1 noname 0.0591 57 H12 4.8279 -1.9490 -12.5007 H 1 noname 0.0591 58 H13 4.2445 -0.4003 -8.3221 H 1 noname 0.1316 59 H14 -0.1928 -5.1701 -13.7353 H 1 noname 0.0591 60 H15 0.7152 -3.7536 -13.1885 H 1 noname 0.0591 61 H16 -1.0245 0.0389 -8.7173 H 1 noname 0.0698 62 H17 -1.6487 0.5031 -12.7198 H 1 noname 0.1189 63 H18 -1.7197 0.1113 -11.1469 H 1 noname 0.1189 64 H19 3.9002 2.4117 -11.7759 H 1 noname 0.2133 65 H20 -3.9224 -1.6079 -13.5741 H 1 noname 0.2106 66 H21 -3.3420 -4.9329 -13.0508 H 1 noname 0.2106 67 H22 -2.6726 1.8991 -8.6871 H 1 noname 0.0262 68 H23 -2.2508 1.6279 -10.3210 H 1 noname 0.0262 69 H24 -1.4559 2.9150 -9.5110 H 1 noname 0.0262 70 H25 3.7991 -1.2119 -14.4164 H 1 noname 0.2101 71 H26 1.7269 -5.7283 -12.5906 H 1 noname 0.2101 72 H27 1.8425 0.3611 -5.2702 H 1 noname 0.0324 73 H28 1.8302 1.6200 -6.5285 H 1 noname 0.0324 74 H29 3.0052 1.7067 -5.1942 H 1 noname 0.0324 75 H30 0.8949 3.1034 -8.3115 H 1 noname 0.1319 76 H31 -0.7532 3.6446 -5.9219 H 1 noname 0.0563 77 H32 1.0683 4.8668 -4.8668 H 1 noname 0.0251 78 H33 1.4970 3.1509 -5.0666 H 1 noname 0.0251 79 H34 2.1821 4.3730 -6.1644 H 1 noname 0.0251 80 H35 0.9064 6.4062 -6.4105 H 1 noname 0.1319 81 H36 -0.1121 7.0748 -9.1087 H 1 noname 0.0578 82 H37 2.1564 8.1733 -9.2056 H 1 noname 0.0293 83 H38 2.4970 7.5651 -7.6253 H 1 noname 0.0293 84 H39 2.1004 5.7273 -10.0002 H 1 noname 0.0361 85 H40 2.5174 5.2073 -8.4353 H 1 noname 0.0361 86 H41 -1.6474 9.3628 -6.6922 H 1 noname 0.2213 87 H42 4.2173 8.2189 -8.9584 H 1 noname 0.1271 88 H43 5.6369 7.5528 -9.5382 H 1 noname 0.1271 @BOND 1 21 1 1 2 25 1 1 3 2 24 1 4 2 27 1 5 3 25 1 6 3 30 1 7 22 4 1 8 33 4 1 9 27 5 1 10 5 64 1 11 28 6 1 12 6 65 1 13 29 7 1 14 7 66 1 15 8 31 1 16 8 70 1 17 9 32 1 18 9 71 1 19 10 34 2 20 11 36 2 21 12 40 2 22 13 44 1 23 13 86 1 24 14 44 2 25 15 45 2 26 23 16 1 27 16 34 1 28 16 58 1 29 26 17 1 30 17 62 1 31 17 63 1 32 18 36 1 33 38 18 1 34 18 75 1 35 19 40 1 36 41 19 1 37 19 80 1 38 20 45 1 39 20 87 1 40 20 88 1 41 21 22 1 42 21 24 1 43 21 46 1 44 22 23 1 45 22 47 1 46 23 27 1 47 23 48 1 48 24 31 1 49 24 49 1 50 25 26 1 51 25 50 1 52 26 28 1 53 26 51 1 54 27 52 1 55 28 29 1 56 28 53 1 57 29 30 1 58 29 54 1 59 30 32 1 60 30 55 1 61 31 56 1 62 31 57 1 63 32 59 1 64 32 60 1 65 33 35 1 66 33 36 1 67 33 61 1 68 34 37 1 69 35 67 1 70 35 68 1 71 35 69 1 72 37 72 1 73 37 73 1 74 37 74 1 75 38 39 1 76 38 40 1 77 38 76 1 78 39 77 1 79 39 78 1 80 39 79 1 81 41 42 1 82 41 44 1 83 41 81 1 84 42 43 1 85 42 82 1 86 42 83 1 87 43 45 1 88 43 84 1 89 43 85 1 @SUBSTRUCTURE 1 noname 1