@MOLECULE 91864508 80 84 1 SMALL USER_CHARGES @ATOM 1 S1 1.7677 0.1341 1.8763 S.3 1 noname -0.1351 2 S2 5.0169 5.7022 3.2662 S.3 1 noname -0.1186 3 O1 -1.8782 1.3451 -0.5498 O.2 1 noname -0.2823 4 O2 -1.9792 -1.3231 -1.5313 O.3 1 noname -0.2142 5 O3 -2.4664 -2.5793 0.2253 O.2 1 noname -0.2529 6 O4 2.6724 3.4560 0.4151 O.2 1 noname -0.2766 7 O5 -0.7746 4.4685 2.4717 O.3 1 noname -0.1792 8 O6 -2.7269 2.3253 2.1599 O.3 1 noname -0.2090 9 O7 -3.2135 3.0356 4.2410 O.2 1 noname -0.2432 10 N1 -0.0926 -0.0943 0.0915 N.3 1 noname 0.0606 11 N2 0.3013 -4.4843 0.5737 N.3 1 noname -0.0860 12 N3 0.5233 2.8566 0.7353 N.3 1 noname -0.0523 13 N4 1.1143 -4.7296 -0.4237 N.3 1 noname -0.0658 14 N5 1.9046 -6.3348 -1.6514 N.2 1 noname -0.2451 15 N6 -0.3848 -7.8348 0.1015 N.3 1 noname -0.0014 16 N7 0.2894 -9.3031 1.8226 N.3 1 noname -0.1299 17 N8 0.4182 4.9285 2.6314 N.2 1 noname -0.1468 18 N9 -1.6117 -8.1699 2.0000 N.2 1 noname -0.2689 19 N10 -2.7079 -11.3619 -2.6212 N.3 1 noname -0.3304 20 N11 2.6113 6.3639 3.4089 N.2 1 noname -0.1708 21 N12 3.9201 4.8543 2.2824 N.2 1 noname -0.1512 22 N13 3.9841 7.6956 4.8538 N.3 1 noname -0.0786 23 C1 1.1990 0.5029 0.1776 C.3 1 noname 0.0924 24 C2 0.5372 1.8428 -0.2456 C.3 1 noname 0.1144 25 C3 -0.6923 1.0505 -0.2738 C.2 1 noname 0.0861 26 C4 -0.4840 -1.3585 0.3579 C.2 1 noname 0.0352 27 C5 0.2918 -2.0909 1.1968 C.2 1 noname 0.0183 28 C6 1.4631 -1.6701 1.9596 C.3 1 noname 0.0194 29 C7 0.1198 -3.4485 1.5386 C.3 1 noname 0.0423 30 C8 1.0718 -5.9970 -0.7312 C.2 1 noname -0.0354 31 C9 2.0412 -4.0151 -1.2147 C.3 1 noname 0.0402 32 C10 0.1344 -6.5978 0.0344 C.2 1 noname -0.0381 33 C11 -0.3247 -5.5990 0.8016 C.2 1 noname -0.0696 34 C12 -1.6564 -1.7896 -0.2941 C.2 1 noname 0.1013 35 C13 2.5875 -5.1896 -2.0668 C.3 1 noname 0.0556 36 C14 1.5882 3.6605 1.0157 C.2 1 noname 0.0797 37 C15 -1.0214 -8.3188 -1.1057 C.3 1 noname 0.0118 38 C16 1.5166 4.6602 2.0108 C.2 1 noname 0.1441 39 C17 -1.5708 -9.7538 -1.1754 C.3 1 noname -0.0271 40 C18 -0.5525 -8.4215 1.3095 C.2 1 noname -0.1156 41 C19 -2.1857 -9.9980 -2.5550 C.3 1 noname -0.0064 42 C20 2.6628 5.3181 2.5168 C.2 1 noname 0.1205 43 C21 -1.0298 3.4598 3.4857 C.3 1 noname 0.1776 44 C22 3.7858 6.7365 3.9365 C.2 1 noname 0.1412 45 C23 -0.8996 4.0884 4.8745 C.3 1 noname -0.0236 46 C24 -0.0143 2.3244 3.3426 C.3 1 noname -0.0236 47 C25 -2.3795 2.9298 3.3159 C.2 1 noname 0.1528 48 H1 1.8873 0.1210 -0.5776 H 1 noname 0.0615 49 H2 0.8112 2.1974 -1.2468 H 1 noname 0.0592 50 H3 1.3461 -1.9711 3.0007 H 1 noname 0.0428 51 H4 2.3095 -2.2344 1.5681 H 1 noname 0.0428 52 H5 -0.8415 -3.5791 2.0354 H 1 noname 0.0498 53 H6 0.9215 -3.6601 2.2461 H 1 noname 0.0498 54 H7 -0.3264 2.9805 1.1862 H 1 noname 0.1323 55 H8 1.5069 -3.3167 -1.8587 H 1 noname 0.0470 56 H9 2.7615 -3.5028 -0.5768 H 1 noname 0.0470 57 H10 -1.0644 -5.7334 1.4447 H 1 noname 0.0785 58 H11 2.3771 -5.0031 -3.1199 H 1 noname 0.0529 59 H12 3.6549 -5.3488 -1.9137 H 1 noname 0.0529 60 H13 -1.7968 -7.6175 -1.4139 H 1 noname 0.0440 61 H14 -0.3108 -8.1817 -1.9208 H 1 noname 0.0440 62 H15 -2.3337 -9.8884 -0.4086 H 1 noname 0.0293 63 H16 -0.7592 -10.4620 -1.0088 H 1 noname 0.0293 64 H17 -2.5095 -1.8776 -2.1411 H 1 noname 0.2217 65 H18 -2.9972 -9.2897 -2.7216 H 1 noname 0.0426 66 H19 -1.4228 -9.8634 -3.3218 H 1 noname 0.0426 67 H20 1.0214 -9.4495 1.2032 H 1 noname 0.1267 68 H21 -0.1745 -10.1405 1.9786 H 1 noname 0.1267 69 H22 -1.7320 -8.5728 2.8351 H 1 noname 0.1898 70 H23 -3.1186 -11.5251 -3.5427 H 1 noname 0.1184 71 H24 -3.4232 -11.4881 -1.9023 H 1 noname 0.1184 72 H25 -0.2058 1.5676 4.1033 H 1 noname 0.0266 73 H26 -1.0911 3.3316 5.6353 H 1 noname 0.0266 74 H27 -1.6231 4.8972 4.9765 H 1 noname 0.0266 75 H28 0.1081 4.4841 5.0013 H 1 noname 0.0266 76 H29 -0.1070 1.8766 2.3531 H 1 noname 0.0266 77 H30 0.9934 2.7201 3.4693 H 1 noname 0.0266 78 H31 3.1394 8.1260 5.0593 H 1 noname 0.1266 79 H32 4.3505 7.3008 5.6604 H 1 noname 0.1266 80 H33 -3.4016 1.6145 2.1620 H 1 noname 0.2214 @BOND 1 1 23 1 2 1 28 1 3 2 21 1 4 2 44 1 5 3 25 2 6 4 34 1 7 4 64 1 8 5 34 2 9 6 36 2 10 7 17 1 11 7 43 1 12 8 47 1 13 8 80 1 14 9 47 2 15 10 23 1 16 10 25 1 17 10 26 1 18 11 13 1 19 11 29 1 20 11 33 1 21 24 12 1 22 12 36 1 23 12 54 1 24 13 30 1 25 13 31 1 26 14 30 2 27 14 35 1 28 15 32 1 29 15 37 1 30 15 40 1 31 16 40 1 32 16 67 1 33 16 68 1 34 17 38 2 35 18 40 2 36 18 69 1 37 19 41 1 38 19 70 1 39 19 71 1 40 20 42 1 41 20 44 2 42 21 42 2 43 22 44 1 44 22 78 1 45 22 79 1 46 23 24 1 47 23 48 1 48 24 25 1 49 24 49 1 50 26 27 2 51 26 34 1 52 27 28 1 53 27 29 1 54 28 50 1 55 28 51 1 56 29 52 1 57 29 53 1 58 30 32 1 59 31 35 1 60 31 55 1 61 31 56 1 62 32 33 2 63 33 57 1 64 35 58 1 65 35 59 1 66 36 38 1 67 37 39 1 68 37 60 1 69 37 61 1 70 38 42 1 71 39 41 1 72 39 62 1 73 39 63 1 74 41 65 1 75 41 66 1 76 43 45 1 77 43 46 1 78 43 47 1 79 45 73 1 80 45 74 1 81 45 75 1 82 46 72 1 83 46 76 1 84 46 77 1 @SUBSTRUCTURE 1 noname 1