@MOLECULE 91810672 72 75 1 SMALL USER_CHARGES @ATOM 1 S1 1.5208 -0.1533 16.1306 S.3 1 noname -0.2065 2 O1 10.0144 8.7524 9.3247 O.3 1 noname -0.3331 3 O2 9.1887 7.9063 7.3132 O.3 1 noname -0.3404 4 O3 6.5041 7.7255 11.3309 O.3 1 noname -0.3873 5 O4 6.4682 9.1807 8.8014 O.3 1 noname -0.3849 6 O5 9.1974 8.0524 12.5801 O.3 1 noname -0.3869 7 O6 11.6822 6.3770 9.0921 O.3 1 noname -0.2098 8 O7 9.8158 5.4958 9.9935 O.2 1 noname -0.2442 9 O8 3.3770 1.0524 12.6034 O.2 1 noname -0.2741 10 N1 7.8366 5.5891 7.2141 N.3 1 noname -0.3134 11 N2 2.9712 0.5643 10.3895 N.3 1 noname -0.1397 12 N3 1.2215 1.2426 14.2228 N.2 1 noname -0.2310 13 N4 1.1065 2.6469 16.2286 N.3 1 noname -0.0911 14 C1 7.6508 8.3207 10.7415 C.3 1 noname 0.1139 15 C2 7.5087 8.2979 9.1942 C.3 1 noname 0.1334 16 C3 8.9180 7.6154 11.2582 C.3 1 noname 0.1186 17 C4 8.8288 8.7007 8.4771 C.3 1 noname 0.1877 18 C5 10.1749 7.7841 10.3857 C.3 1 noname 0.1743 19 C6 8.3205 7.7997 6.1512 C.3 1 noname 0.0983 20 C7 10.5475 6.4933 9.8142 C.2 1 noname 0.1515 21 C8 7.3017 6.6549 6.3653 C.3 1 noname 0.0260 22 C9 7.7845 9.1559 5.7570 C.2 1 noname -0.0418 23 C10 6.6676 4.9360 7.7560 C.3 1 noname -0.0006 24 C11 8.7349 10.1020 5.2264 C.2 1 noname -0.0486 25 C12 6.4177 9.5718 5.9933 C.2 1 noname -0.0486 26 C13 7.1743 3.5645 8.2106 C.3 1 noname 0.0124 27 C14 8.3377 11.4452 4.9353 C.2 1 noname -0.0582 28 C15 6.0128 10.9179 5.7114 C.2 1 noname -0.0582 29 C16 6.0874 2.7593 8.7632 C.2 1 noname -0.0568 30 C17 6.9863 11.8284 5.1917 C.2 1 noname -0.0610 31 C18 5.2916 1.9360 7.9003 C.2 1 noname -0.0556 32 C19 5.9067 2.8677 10.1774 C.2 1 noname -0.0556 33 C20 4.2298 1.1973 8.4965 C.2 1 noname -0.0372 34 C21 4.8527 2.1361 10.7562 C.2 1 noname -0.0372 35 C22 4.0197 1.3075 9.9074 C.2 1 noname -0.0288 36 C23 2.6415 0.4778 11.7721 C.2 1 noname 0.1317 37 C24 1.4247 -0.2898 12.2755 C.3 1 noname 0.0649 38 C25 1.4148 -0.0304 13.7277 C.2 1 noname 0.0355 39 C26 1.6338 -1.0875 14.6319 C.2 1 noname 0.0181 40 C27 1.2466 1.4971 15.5548 C.2 1 noname 0.0922 41 H1 7.6921 9.3623 11.0600 H 1 noname 0.0658 42 H2 7.2980 7.2664 8.9117 H 1 noname 0.0682 43 H3 8.7101 6.5455 11.2698 H 1 noname 0.0662 44 H4 8.6844 9.7428 8.1938 H 1 noname 0.0952 45 H5 11.0245 8.0585 11.0109 H 1 noname 0.0743 46 H6 8.9452 7.4142 5.3286 H 1 noname 0.0669 47 H7 6.3935 7.0562 6.8150 H 1 noname 0.0458 48 H8 6.9820 6.2491 5.4055 H 1 noname 0.0458 49 H9 5.7043 8.2275 11.0689 H 1 noname 0.2106 50 H10 5.6251 8.8948 9.2111 H 1 noname 0.2108 51 H11 8.4408 7.8335 13.1633 H 1 noname 0.2107 52 H12 8.3612 4.9267 6.6392 H 1 noname 0.1223 53 H13 5.9257 4.8064 6.9681 H 1 noname 0.0431 54 H14 6.1755 5.5207 8.5333 H 1 noname 0.0431 55 H15 9.6978 9.8111 5.0573 H 1 noname 0.0626 56 H16 5.7402 8.9043 6.3619 H 1 noname 0.0626 57 H17 7.6188 3.0423 7.3634 H 1 noname 0.0329 58 H18 7.9018 3.7708 8.9956 H 1 noname 0.0329 59 H19 11.7388 5.7153 8.3715 H 1 noname 0.2214 60 H20 9.0055 12.1147 4.5529 H 1 noname 0.0622 61 H21 5.0526 11.2196 5.8774 H 1 noname 0.0622 62 H22 6.7040 12.7889 4.9967 H 1 noname 0.0622 63 H23 5.4785 1.8815 6.8991 H 1 noname 0.0626 64 H24 6.5188 3.4532 10.7456 H 1 noname 0.0626 65 H25 3.6297 0.6001 7.9276 H 1 noname 0.0639 66 H26 4.6774 2.1884 11.7596 H 1 noname 0.0639 67 H27 2.4264 0.0724 9.7553 H 1 noname 0.1371 68 H28 0.5222 0.1247 11.8262 H 1 noname 0.0427 69 H29 1.5526 -1.3355 11.9959 H 1 noname 0.0427 70 H30 1.8042 -2.0806 14.4728 H 1 noname 0.0759 71 H31 1.1775 2.4745 17.1805 H 1 noname 0.1266 72 H32 0.2379 3.0321 16.0336 H 1 noname 0.1266 @BOND 1 1 39 1 2 1 40 1 3 2 17 1 4 2 18 1 5 17 3 1 6 19 3 1 7 14 4 1 8 4 49 1 9 15 5 1 10 5 50 1 11 16 6 1 12 6 51 1 13 7 20 1 14 7 59 1 15 8 20 2 16 9 36 2 17 10 21 1 18 10 23 1 19 10 52 1 20 11 35 1 21 11 36 1 22 11 67 1 23 12 38 1 24 12 40 2 25 13 40 1 26 13 71 1 27 13 72 1 28 14 15 1 29 14 16 1 30 14 41 1 31 15 17 1 32 15 42 1 33 16 18 1 34 16 43 1 35 17 44 1 36 18 20 1 37 18 45 1 38 19 21 1 39 19 22 1 40 19 46 1 41 21 47 1 42 21 48 1 43 22 24 2 44 22 25 1 45 23 26 1 46 23 53 1 47 23 54 1 48 24 27 1 49 24 55 1 50 25 28 2 51 25 56 1 52 26 29 1 53 26 57 1 54 26 58 1 55 27 30 2 56 27 60 1 57 28 30 1 58 28 61 1 59 29 31 2 60 29 32 1 61 30 62 1 62 31 33 1 63 31 63 1 64 32 34 2 65 32 64 1 66 33 35 2 67 33 65 1 68 34 35 1 69 34 66 1 70 36 37 1 71 37 38 1 72 37 68 1 73 37 69 1 74 38 39 2 75 39 70 1 @SUBSTRUCTURE 1 noname 1