@MOLECULE 112500414 85 91 1 SMALL USER_CHARGES @ATOM 1 S1 1.3238 3.0513 -4.4684 S 1 noname -0.0454 2 S2 -5.0522 1.9931 1.9260 S 1 noname -0.0144 3 S3 -5.6015 -6.6349 -8.9889 S 1 noname -0.0454 4 S4 0.2140 -1.4076 -16.0969 S 1 noname -0.0439 5 O1 -5.4673 6.1041 -1.2663 O.2 1 noname -0.2825 6 O2 1.3018 2.5144 -6.0872 O.3 1 noname -0.1486 7 O3 1.5672 4.6368 -4.4574 O.2 1 noname -0.1687 8 O4 2.5183 2.3118 -3.6951 O.2 1 noname -0.1687 9 O5 -4.9472 1.8046 3.6344 O.3 1 noname -0.1459 10 O6 -6.3766 1.2073 1.4707 O.2 1 noname -0.1645 11 O7 -3.7879 1.1470 1.3923 O.2 1 noname -0.1645 12 O8 -5.5510 -6.6282 -10.6997 O.3 1 noname -0.1486 13 O9 -7.1321 -6.7604 -8.5265 O.2 1 noname -0.1687 14 O10 -4.7535 -7.8886 -8.4579 O.2 1 noname -0.1687 15 O11 0.8658 0.0116 -15.3955 O.3 1 noname -0.1485 16 O12 1.3589 -2.1072 -16.9753 O.2 1 noname -0.1685 17 O13 -1.0224 -0.9939 -17.0311 O.2 1 noname -0.1685 18 N1 -4.1874 2.5942 -0.8250 N.3 1 noname 0.0206 19 N2 -4.8070 3.6314 -0.8790 N.2 1 noname -0.2463 20 N3 -3.0030 -0.0433 -5.2915 N.2 1 noname -0.1740 21 N4 -3.5435 -1.0150 -5.7947 N.2 1 noname -0.1679 22 N5 -2.0042 -3.0051 -10.5550 N.2 1 noname -0.1682 23 N6 -7.2925 8.8154 4.2261 N.3 1 noname -0.1520 24 N7 -1.5325 -2.3467 -11.4662 N.2 1 noname -0.1700 25 C1 -2.6675 2.0963 -2.4390 C.2 1 noname 0.0106 26 C2 -2.3673 1.4534 -3.6557 C.2 1 noname 0.0277 27 C3 -3.9323 1.8711 -1.8686 C.2 1 noname 0.0083 28 C4 -3.3198 0.5433 -4.1856 C.2 1 noname 0.0049 29 C5 -1.1350 1.7686 -4.2787 C.2 1 noname 0.0513 30 C6 -1.7096 2.9539 -1.8373 C.2 1 noname -0.0117 31 C7 -0.2125 2.6561 -3.6904 C.2 1 noname 0.0347 32 C8 -5.9184 5.9578 2.4089 C.2 1 noname 0.0003 33 C9 -3.7336 -2.7410 -7.3804 C.2 1 noname 0.0447 34 C10 -5.8721 6.4464 1.0443 C.2 1 noname -0.0360 35 C11 -3.3130 -3.2721 -8.6310 C.2 1 noname 0.0401 36 C12 -5.1931 4.2534 0.1692 C.2 1 noname 0.1198 37 C13 -5.2090 3.6907 1.4622 C.2 1 noname 0.1468 38 C14 -4.8577 0.9409 -2.3762 C.2 1 noname -0.0267 39 C15 -4.5615 0.2814 -3.5654 C.2 1 noname 0.0010 40 C16 -0.4990 3.2392 -2.4528 C.2 1 noname 0.0297 41 C17 -5.5366 5.5957 -0.1174 C.2 1 noname 0.1044 42 C18 -5.5629 4.5585 2.4886 C.2 1 noname 0.0492 43 C19 -3.1450 -1.5293 -6.9299 C.2 1 noname 0.0383 44 C20 -3.9003 -4.4739 -9.1114 C.2 1 noname 0.0531 45 C21 -2.3395 -2.5625 -9.3819 C.2 1 noname 0.0354 46 C22 -4.8903 -5.1417 -8.3705 C.2 1 noname 0.0350 47 C23 -4.7325 -3.4345 -6.6432 C.2 1 noname -0.0021 48 C24 -6.3652 6.7571 3.4739 C.2 1 noname -0.0422 49 C25 -6.1848 7.8154 0.8676 C.2 1 noname -0.0131 50 C26 -2.1457 -0.8666 -7.6885 C.2 1 noname 0.0155 51 C27 -5.3018 -4.6214 -7.1322 C.2 1 noname 0.0312 52 C28 -1.7412 -1.3815 -8.9021 C.2 1 noname 0.0153 53 C29 -6.7727 8.0786 3.2263 C.2 1 noname -0.0091 54 C30 -6.6555 8.6111 1.9297 C.2 1 noname -0.0529 55 C31 -1.1943 -2.8820 -12.6005 C.2 1 noname 0.0389 56 C32 -0.7577 -1.9903 -13.5946 C.2 1 noname 0.0743 57 C33 -0.3395 -2.5052 -14.8336 C.2 1 noname 0.0436 58 C34 -1.2265 -4.2799 -12.8385 C.2 1 noname 0.0300 59 C35 -0.3714 -3.8974 -15.0683 C.2 1 noname 0.0330 60 C36 -0.8125 -4.7854 -14.0726 C.2 1 noname -0.0157 61 H1 -0.9004 1.3612 -5.1831 H 1 noname 0.0647 62 H2 -1.8739 3.3921 -0.9362 H 1 noname 0.0630 63 H3 -5.7272 0.7288 -1.8803 H 1 noname 0.0640 64 H4 -5.2442 -0.3653 -3.9602 H 1 noname 0.0646 65 H5 0.1477 3.8894 -1.9849 H 1 noname 0.0640 66 H6 -5.6333 4.1907 3.3879 H 1 noname 0.0647 67 H7 -3.6598 2.4723 -0.0433 H 1 noname 0.1559 68 H8 -3.6187 -4.8794 -10.0157 H 1 noname 0.0647 69 H9 -5.0705 -3.0903 -5.7371 H 1 noname 0.0630 70 H10 -6.4234 6.3763 4.4249 H 1 noname 0.0645 71 H11 -6.0966 8.2513 -0.0546 H 1 noname 0.0631 72 H12 -1.7015 0.0074 -7.3855 H 1 noname 0.0646 73 H13 -6.0159 -5.1009 -6.5765 H 1 noname 0.0640 74 H14 -1.0188 -0.8753 -9.4241 H 1 noname 0.0646 75 H15 -6.9384 9.5801 1.7372 H 1 noname 0.0639 76 H16 -7.5212 9.6971 3.8928 H 1 noname 0.1242 77 H17 -8.0905 8.3814 4.5664 H 1 noname 0.1242 78 H18 -0.7450 -0.9758 -13.4073 H 1 noname 0.0663 79 H19 -1.5401 -4.9418 -12.1218 H 1 noname 0.0645 80 H20 -0.0757 -4.2786 -15.9657 H 1 noname 0.0639 81 H21 -0.8337 -5.7960 -14.2346 H 1 noname 0.0623 82 H22 2.2214 2.4134 -6.4104 H 1 noname 0.2388 83 H23 -4.0053 1.7968 3.9049 H 1 noname 0.2388 84 H24 -5.5197 -7.5506 -11.0292 H 1 noname 0.2388 85 H25 1.5471 -0.2336 -14.7351 H 1 noname 0.2388 @BOND 1 1 6 1 2 1 7 2 3 1 8 2 4 1 31 1 5 2 9 1 6 2 10 2 7 2 11 2 8 2 37 1 9 3 12 1 10 3 13 2 11 3 14 2 12 3 46 1 13 4 15 1 14 4 16 2 15 4 17 2 16 4 57 1 17 5 41 2 18 6 82 1 19 9 83 1 20 12 84 1 21 15 85 1 22 18 19 1 23 18 27 1 24 18 67 1 25 19 36 2 26 20 21 2 27 20 28 1 28 21 43 1 29 22 24 2 30 22 45 1 31 23 53 1 32 23 76 1 33 23 77 1 34 24 55 1 35 25 26 1 36 25 27 2 37 25 30 1 38 26 28 2 39 26 29 1 40 27 38 1 41 28 39 1 42 29 31 2 43 29 61 1 44 30 40 2 45 30 62 1 46 31 40 1 47 32 34 2 48 32 42 1 49 32 48 1 50 33 35 1 51 33 43 2 52 33 47 1 53 34 41 1 54 34 49 1 55 35 44 1 56 35 45 2 57 36 37 1 58 36 41 1 59 37 42 2 60 38 39 2 61 38 63 1 62 39 64 1 63 40 65 1 64 42 66 1 65 43 50 1 66 44 46 2 67 44 68 1 68 45 52 1 69 46 51 1 70 47 51 2 71 47 69 1 72 48 53 2 73 48 70 1 74 49 54 2 75 49 71 1 76 50 52 2 77 50 72 1 78 51 73 1 79 52 74 1 80 53 54 1 81 54 75 1 82 55 56 2 83 55 58 1 84 56 57 1 85 56 78 1 86 57 59 2 87 58 60 2 88 58 79 1 89 59 60 1 90 59 80 1 91 60 81 1 @SUBSTRUCTURE 1 noname 1