@MOLECULE 112500392 85 91 1 SMALL USER_CHARGES @ATOM 1 S1 -1.7528 1.8632 3.4122 S 1 noname -0.0144 2 S2 1.8252 -4.2211 4.6982 S 1 noname -0.0455 3 O1 3.3242 1.8745 3.9475 O.2 1 noname -0.2817 4 O2 -2.9816 1.7058 4.5951 O.3 1 noname -0.1459 5 O3 -2.0852 3.0520 2.3954 O.2 1 noname -0.1645 6 O4 -2.0111 0.5266 2.5630 O.2 1 noname -0.1645 7 O5 1.8721 -2.9151 5.8080 O.3 1 noname -0.1486 8 O6 3.1843 -5.0632 4.8195 O.2 1 noname -0.1687 9 O7 0.5676 -5.1564 5.0360 O.2 1 noname -0.1687 10 O8 9.1563 -11.5145 -12.9529 O.2 1 noname -0.2917 11 O9 11.3947 -10.8682 -11.5419 O.3 1 noname -0.2150 12 O10 10.8169 -10.6777 -9.3887 O.2 1 noname -0.2533 13 N1 0.4443 0.2198 2.3017 N.3 1 noname 0.0204 14 N2 1.2577 0.9695 2.8014 N.2 1 noname -0.2463 15 N3 1.8135 -2.6795 -1.8982 N.2 1 noname -0.1746 16 N4 4.1537 4.7391 8.1031 N.3 1 noname -0.1543 17 N5 2.0484 -2.2978 -3.0335 N.2 1 noname -0.1741 18 N6 5.2912 -8.2727 -9.7543 N.3 1 noname 0.0113 19 N7 6.4935 -8.5161 -9.5932 N.2 1 noname -0.2845 20 C1 1.0078 -1.8047 1.5193 C.2 1 noname 0.0053 21 C2 1.4240 -2.5850 0.4131 C.2 1 noname 0.0324 22 C3 0.5576 -0.4976 1.2376 C.2 1 noname 0.0053 23 C4 2.1087 3.0579 5.5680 C.2 1 noname -0.0039 24 C5 0.7631 3.4502 5.9778 C.2 1 noname -0.0302 25 C6 1.1265 -2.3094 2.8458 C.2 1 noname 0.0437 26 C7 1.3350 -2.0253 -0.8909 C.2 1 noname 0.0078 27 C8 1.0161 1.7631 3.7749 C.2 1 noname 0.1204 28 C9 -0.2283 2.1804 4.2223 C.2 1 noname 0.1462 29 C10 1.6635 -3.5874 3.0650 C.2 1 noname 0.0337 30 C11 1.9506 -3.8732 0.6735 C.2 1 noname -0.0037 31 C12 2.1808 2.2018 4.3721 C.2 1 noname 0.1112 32 C13 0.3133 0.0173 -0.0359 C.2 1 noname -0.0270 33 C14 -0.3372 3.0148 5.2904 C.2 1 noname 0.0419 34 C15 2.0714 -4.3760 1.9783 C.2 1 noname 0.0310 35 C16 0.7460 -0.7595 -1.1057 C.2 1 noname 0.0012 36 C17 3.3011 3.5042 6.3209 C.2 1 noname -0.0211 37 C18 0.6445 4.2934 7.1037 C.2 1 noname -0.0347 38 C19 3.0853 4.3294 7.4215 C.2 1 noname -0.0173 39 C20 1.7860 4.7259 7.8095 C.2 1 noname -0.0437 40 C21 3.4664 -4.8598 -5.9204 C.2 1 noname -0.0291 41 C22 2.5072 -3.1219 -3.9255 C.2 1 noname 0.0097 42 C23 3.9318 -5.7659 -6.9083 C.2 1 noname -0.0592 43 C24 3.3133 -3.4621 -6.1624 C.2 1 noname -0.0321 44 C25 3.1193 -5.3417 -4.6344 C.2 1 noname -0.0321 45 C26 2.8406 -2.5960 -5.1797 C.2 1 noname -0.0018 46 C27 2.6526 -4.4979 -3.6559 C.2 1 noname -0.0018 47 C28 4.0633 -7.1650 -6.6441 C.2 1 noname -0.0444 48 C29 4.2714 -5.3005 -8.2088 C.2 1 noname -0.0444 49 C30 4.7875 -7.5161 -8.8622 C.2 1 noname -0.0201 50 C31 4.4814 -8.0538 -7.6152 C.2 1 noname -0.0457 51 C32 4.6915 -6.1702 -9.1976 C.2 1 noname -0.0457 52 C33 7.1424 -9.1769 -10.4668 C.2 1 noname 0.0171 53 C34 8.4173 -9.4919 -10.1355 C.2 1 noname 0.0552 54 C35 6.5627 -9.5993 -11.6376 C.2 1 noname 0.0143 55 C36 9.1634 -10.2783 -10.9563 C.2 1 noname 0.1143 56 C37 7.2426 -10.3987 -12.4721 C.2 1 noname 0.0462 57 C38 8.5562 -10.7568 -12.1500 C.2 1 noname 0.1052 58 C39 10.4640 -10.6049 -10.5917 C.2 1 noname 0.1192 59 H1 0.8345 -1.7569 3.6716 H 1 noname 0.0646 60 H2 2.2597 -4.4673 -0.0926 H 1 noname 0.0630 61 H3 -1.2242 3.3336 5.5917 H 1 noname 0.0647 62 H4 -0.1055 0.9474 -0.1729 H 1 noname 0.0640 63 H5 2.4582 -5.3128 2.1364 H 1 noname 0.0640 64 H6 0.6454 -0.3560 -2.0289 H 1 noname 0.0646 65 H7 -0.2067 -0.1073 2.8926 H 1 noname 0.1559 66 H8 4.2178 3.1902 6.0069 H 1 noname 0.0647 67 H9 -0.2793 4.6004 7.4213 H 1 noname 0.0629 68 H10 1.6685 5.3382 8.6191 H 1 noname 0.0639 69 H11 3.8706 5.3031 8.8397 H 1 noname 0.1242 70 H12 4.6306 3.9690 8.4502 H 1 noname 0.1242 71 H13 3.5299 -3.0149 -7.0471 H 1 noname 0.0629 72 H14 3.1780 -6.3095 -4.3375 H 1 noname 0.0629 73 H15 2.7412 -1.5953 -5.3816 H 1 noname 0.0646 74 H16 2.4185 -4.9112 -2.7494 H 1 noname 0.0646 75 H17 3.8732 -7.6129 -5.7552 H 1 noname 0.0629 76 H18 4.2363 -4.3299 -8.4981 H 1 noname 0.0629 77 H19 4.5819 -9.0560 -7.4082 H 1 noname 0.0640 78 H20 4.9484 -5.8248 -10.1294 H 1 noname 0.0640 79 H21 5.1561 -7.8757 -10.6290 H 1 noname 0.1559 80 H22 8.7895 -9.1530 -9.2724 H 1 noname 0.0655 81 H23 5.6337 -9.3321 -11.8804 H 1 noname 0.0647 82 H24 6.7826 -10.7052 -13.2988 H 1 noname 0.0664 83 H25 -3.1578 0.7557 4.7586 H 1 noname 0.2388 84 H26 1.9104 -3.2649 6.7227 H 1 noname 0.2388 85 H27 12.1773 -11.4285 -11.3460 H 1 noname 0.2216 @BOND 1 1 4 1 2 1 5 2 3 1 6 2 4 1 28 1 5 2 7 1 6 2 8 2 7 2 9 2 8 2 29 1 9 3 31 2 10 4 83 1 11 7 84 1 12 10 57 2 13 11 58 1 14 11 85 1 15 12 58 2 16 13 14 1 17 13 22 1 18 13 65 1 19 14 27 2 20 15 17 2 21 15 26 1 22 16 38 1 23 16 69 1 24 16 70 1 25 17 41 1 26 18 19 1 27 18 49 1 28 18 79 1 29 19 52 2 30 20 21 1 31 20 22 2 32 20 25 1 33 21 26 2 34 21 30 1 35 22 32 1 36 23 24 2 37 23 31 1 38 23 36 1 39 24 33 1 40 24 37 1 41 25 29 2 42 25 59 1 43 26 35 1 44 27 28 1 45 27 31 1 46 28 33 2 47 29 34 1 48 30 34 2 49 30 60 1 50 32 35 2 51 32 62 1 52 33 61 1 53 34 63 1 54 35 64 1 55 36 38 2 56 36 66 1 57 37 39 2 58 37 67 1 59 38 39 1 60 39 68 1 61 40 42 1 62 40 43 2 63 40 44 1 64 41 45 2 65 41 46 1 66 42 47 2 67 42 48 1 68 43 45 1 69 43 71 1 70 44 46 2 71 44 72 1 72 45 73 1 73 46 74 1 74 47 50 1 75 47 75 1 76 48 51 2 77 48 76 1 78 49 50 2 79 49 51 1 80 50 77 1 81 51 78 1 82 52 53 1 83 52 54 1 84 53 55 2 85 53 80 1 86 54 56 2 87 54 81 1 88 55 57 1 89 55 58 1 90 56 57 1 91 56 82 1 @SUBSTRUCTURE 1 noname 1