@MOLECULE 59733611 55 57 1 SMALL USER_CHARGES @ATOM 1 S1 1.1330 0.5043 -2.3981 S.3 1 noname -0.2278 2 O1 2.9528 -0.3927 2.0872 O.3 1 noname -0.2040 3 O2 4.8107 -1.4551 1.0786 O.2 1 noname -0.2513 4 N1 1.8311 -2.7226 4.5807 N.3 1 noname -0.3009 5 C1 4.3135 2.0902 1.1063 C.3 1 noname -0.0250 6 C2 4.1264 3.3915 0.2276 C.3 1 noname -0.0493 7 C3 5.6598 2.0558 1.9263 C.3 1 noname -0.0493 8 C4 4.0175 0.7686 0.2834 C.3 1 noname 0.0737 9 C5 5.0762 4.5918 0.4979 C.3 1 noname -0.0530 10 C6 6.8655 2.7316 1.2136 C.3 1 noname -0.0530 11 C7 6.5676 4.1793 0.7046 C.3 1 noname -0.0533 12 C8 2.7776 0.7567 -0.5809 C.2 1 noname -0.0164 13 C9 4.0111 -0.4983 1.1668 C.2 1 noname 0.1443 14 C10 0.6132 -2.2926 5.2994 C.3 1 noname -0.0017 15 C11 1.8001 -4.0188 3.8003 C.3 1 noname -0.0017 16 C12 0.5512 -3.0758 6.6155 C.3 1 noname -0.0404 17 C13 1.9263 -5.2580 4.7060 C.3 1 noname -0.0404 18 C14 0.4963 -5.4097 5.2604 C.3 1 noname -0.0520 19 C15 0.1233 -4.5654 6.5137 C.3 1 noname -0.0520 20 C16 1.9399 -1.5571 3.7440 C.3 1 noname 0.0224 21 C17 3.2094 -1.4826 2.9140 C.3 1 noname 0.0691 22 C18 1.5439 1.4090 -0.2086 C.2 1 noname -0.0206 23 C19 2.7650 0.1242 -1.8406 C.2 1 noname 0.0164 24 C20 0.4459 1.4408 -1.0657 C.2 1 noname 0.0108 25 H1 3.5261 2.1400 1.8584 H 1 noname 0.0314 26 H2 3.0910 3.7263 0.2899 H 1 noname 0.0270 27 H3 4.3612 3.0757 -0.7889 H 1 noname 0.0270 28 H4 5.5047 2.5224 2.8991 H 1 noname 0.0270 29 H5 5.9124 1.0229 2.1659 H 1 noname 0.0270 30 H6 4.8953 0.6138 -0.3511 H 1 noname 0.0462 31 H7 7.1873 2.1114 0.3770 H 1 noname 0.0266 32 H8 7.7258 2.7473 1.8826 H 1 noname 0.0266 33 H9 4.7269 5.1418 1.3718 H 1 noname 0.0266 34 H10 5.0030 5.3100 -0.3188 H 1 noname 0.0266 35 H11 7.0573 4.9019 1.3572 H 1 noname 0.0266 36 H12 7.0677 4.2435 -0.2618 H 1 noname 0.0266 37 H13 -0.2651 -2.5243 4.6969 H 1 noname 0.0430 38 H14 0.6951 -1.2246 5.5015 H 1 noname 0.0430 39 H15 0.8726 -4.0779 3.2308 H 1 noname 0.0430 40 H16 2.6557 -3.9980 3.1252 H 1 noname 0.0430 41 H17 -0.1027 -2.5570 7.3165 H 1 noname 0.0279 42 H18 1.5604 -3.0337 7.0252 H 1 noname 0.0279 43 H19 2.1747 -6.1283 4.0985 H 1 noname 0.0279 44 H20 2.6759 -5.0727 5.4753 H 1 noname 0.0279 45 H21 -0.2240 -5.2173 4.4652 H 1 noname 0.0267 46 H22 0.3602 -6.4470 5.5664 H 1 noname 0.0267 47 H23 -0.9468 -4.6498 6.7034 H 1 noname 0.0267 48 H24 0.6129 -5.0366 7.3659 H 1 noname 0.0267 49 H25 1.0722 -1.4994 3.0868 H 1 noname 0.0454 50 H26 1.9001 -0.6640 4.3676 H 1 noname 0.0454 51 H27 3.3011 -2.3844 2.3086 H 1 noname 0.0586 52 H28 4.1147 -1.3730 3.5111 H 1 noname 0.0586 53 H29 1.4748 1.8577 0.7048 H 1 noname 0.0634 54 H30 3.5002 -0.4092 -2.3049 H 1 noname 0.0742 55 H31 -0.4722 1.8719 -0.9576 H 1 noname 0.0739 @BOND 1 1 23 1 2 1 24 1 3 2 13 1 4 2 21 1 5 3 13 2 6 4 14 1 7 4 15 1 8 4 20 1 9 5 6 1 10 5 7 1 11 5 8 1 12 5 25 1 13 6 9 1 14 6 26 1 15 6 27 1 16 7 10 1 17 7 28 1 18 7 29 1 19 8 12 1 20 8 13 1 21 8 30 1 22 9 11 1 23 9 33 1 24 9 34 1 25 10 11 1 26 10 31 1 27 10 32 1 28 11 35 1 29 11 36 1 30 12 22 1 31 12 23 2 32 14 16 1 33 14 37 1 34 14 38 1 35 15 17 1 36 15 39 1 37 15 40 1 38 16 19 1 39 16 41 1 40 16 42 1 41 17 18 1 42 17 43 1 43 17 44 1 44 18 19 1 45 18 45 1 46 18 46 1 47 19 47 1 48 19 48 1 49 20 21 1 50 20 49 1 51 20 50 1 52 21 51 1 53 21 52 1 54 22 24 2 55 22 53 1 56 23 54 1 57 24 55 1 @SUBSTRUCTURE 1 noname 1