@MOLECULE 91810675 72 75 1 SMALL USER_CHARGES @ATOM 1 S1 0.9829 -0.1532 2.1716 S.3 1 noname -0.2009 2 O1 5.1907 -1.3081 -0.6479 O.3 1 noname -0.3435 3 O2 4.9637 1.8385 -3.4333 O.3 1 noname -0.3873 4 O3 2.5756 0.5534 -2.4224 O.3 1 noname -0.3860 5 O4 7.3372 0.0717 -2.9357 O.3 1 noname -0.3869 6 O5 6.7181 -0.3295 1.6380 O.3 1 noname -0.2098 7 O6 6.5800 1.5441 0.3958 O.2 1 noname -0.2442 8 O7 0.7403 13.8140 3.7591 O.3 1 noname -0.3870 9 O8 0.7428 3.8760 0.7925 O.2 1 noname -0.2741 10 N1 3.3586 -0.5019 0.6029 N.3 1 noname -0.0616 11 N2 1.5373 0.9324 0.0553 N.2 1 noname -0.2264 12 N3 0.1300 11.8386 1.8160 N.3 1 noname -0.3134 13 N4 -0.4352 4.6826 -0.9380 N.3 1 noname -0.1397 14 C1 4.9882 0.6155 -2.7121 C.3 1 noname 0.1128 15 C2 3.8017 0.5825 -1.7067 C.3 1 noname 0.1225 16 C3 6.3486 0.4672 -1.9962 C.3 1 noname 0.1185 17 C4 3.8762 -0.6669 -0.7357 C.3 1 noname 0.1436 18 C5 6.3885 -0.4874 -0.7686 C.3 1 noname 0.1733 19 C6 6.5671 0.2954 0.4509 C.2 1 noname 0.1514 20 C7 2.1554 0.0528 0.8731 C.2 1 noname 0.0951 21 C8 0.3043 1.3622 0.3645 C.2 1 noname 0.0368 22 C9 -0.3046 0.8852 1.5320 C.2 1 noname 0.0220 23 C10 -0.3118 2.2868 -0.5791 C.3 1 noname 0.0649 24 C11 -0.2074 10.4657 1.4437 C.3 1 noname -0.0006 25 C12 0.8522 9.9228 0.4827 C.3 1 noname 0.0124 26 C13 -0.8825 12.3573 2.7343 C.3 1 noname 0.0256 27 C14 -0.5295 13.7942 3.1239 C.3 1 noname 0.0915 28 C15 0.5154 8.5517 0.1110 C.2 1 noname -0.0568 29 C16 0.0251 3.6579 -0.2074 C.2 1 noname 0.1317 30 C17 -1.5406 14.3122 4.0409 C.2 1 noname -0.0419 31 C18 -0.1260 5.9410 -0.5969 C.2 1 noname -0.0288 32 C19 -0.2828 8.3092 -1.0009 C.2 1 noname -0.0556 33 C20 0.9928 7.4889 0.8689 C.2 1 noname -0.0556 34 C21 -0.6035 7.0038 -1.3548 C.2 1 noname -0.0372 35 C22 0.6721 6.1835 0.5150 C.2 1 noname -0.0372 36 C23 -1.4326 15.6068 4.5352 C.2 1 noname -0.0487 37 C24 -2.6112 13.5107 4.4197 C.2 1 noname -0.0487 38 C25 -2.3952 16.1000 5.4083 C.2 1 noname -0.0583 39 C26 -3.5738 14.0038 5.2928 C.2 1 noname -0.0583 40 C27 -3.4658 15.2985 5.7871 C.2 1 noname -0.0610 41 H1 4.8724 -0.2083 -3.4164 H 1 noname 0.0657 42 H2 3.8906 1.4725 -1.0838 H 1 noname 0.0671 43 H3 6.6073 1.4505 -1.6035 H 1 noname 0.0662 44 H4 3.2098 -1.4076 -1.2007 H 1 noname 0.0810 45 H5 7.2728 -1.1227 -0.8185 H 1 noname 0.0743 46 H6 3.4461 -1.3370 1.0886 H 1 noname 0.1332 47 H7 5.7112 1.8592 -4.0667 H 1 noname 0.2106 48 H8 2.5059 1.3536 -2.9838 H 1 noname 0.2107 49 H9 7.4103 0.7507 -3.6385 H 1 noname 0.2107 50 H10 6.4088 0.1020 2.4617 H 1 noname 0.2214 51 H11 -1.2316 1.0808 1.9098 H 1 noname 0.0759 52 H12 -1.3942 2.1601 -0.5579 H 1 noname 0.0427 53 H13 0.0585 2.0813 -1.5835 H 1 noname 0.0427 54 H14 -1.1821 10.4504 0.9561 H 1 noname 0.0431 55 H15 -0.2390 9.8439 2.3385 H 1 noname 0.0431 56 H16 0.8838 10.5445 -0.4120 H 1 noname 0.0329 57 H17 1.8269 9.9380 0.9704 H 1 noname 0.0329 58 H18 -1.8572 12.3421 2.2467 H 1 noname 0.0458 59 H19 -0.9141 11.7356 3.6291 H 1 noname 0.0458 60 H20 -0.4979 14.4159 2.2291 H 1 noname 0.0665 61 H21 0.1596 12.4216 0.9771 H 1 noname 0.1223 62 H22 -0.6332 9.0892 -1.5571 H 1 noname 0.0626 63 H23 1.5785 7.6668 1.6848 H 1 noname 0.0626 64 H24 -0.9922 4.5133 -1.7139 H 1 noname 0.1371 65 H25 -1.1892 6.8259 -2.1707 H 1 noname 0.0639 66 H26 1.0225 5.4036 1.0712 H 1 noname 0.0639 67 H27 -0.6469 16.1950 4.2573 H 1 noname 0.0626 68 H28 -2.6905 12.5607 4.0570 H 1 noname 0.0626 69 H29 0.7119 13.2550 4.5636 H 1 noname 0.2109 70 H30 -2.3159 17.0500 5.7711 H 1 noname 0.0622 71 H31 -4.3595 13.4157 5.5707 H 1 noname 0.0622 72 H32 -4.1722 15.6604 6.4278 H 1 noname 0.0622 @BOND 1 1 20 1 2 1 22 1 3 2 17 1 4 2 18 1 5 14 3 1 6 3 47 1 7 15 4 1 8 4 48 1 9 16 5 1 10 5 49 1 11 6 19 1 12 6 50 1 13 7 19 2 14 27 8 1 15 8 69 1 16 9 29 2 17 17 10 1 18 10 20 1 19 10 46 1 20 11 20 2 21 11 21 1 22 12 24 1 23 12 26 1 24 12 61 1 25 13 29 1 26 13 31 1 27 13 64 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 19 1 37 18 45 1 38 21 22 2 39 21 23 1 40 22 51 1 41 23 29 1 42 23 52 1 43 23 53 1 44 24 25 1 45 24 54 1 46 24 55 1 47 25 28 1 48 25 56 1 49 25 57 1 50 26 27 1 51 26 58 1 52 26 59 1 53 27 30 1 54 27 60 1 55 28 32 2 56 28 33 1 57 30 36 2 58 30 37 1 59 31 34 2 60 31 35 1 61 32 34 1 62 32 62 1 63 33 35 2 64 33 63 1 65 34 65 1 66 35 66 1 67 36 38 1 68 36 67 1 69 37 39 2 70 37 68 1 71 38 40 2 72 38 70 1 73 39 40 1 74 39 71 1 75 40 72 1 @SUBSTRUCTURE 1 noname 1