@MOLECULE DB03031 83 87 1 SMALL USER_CHARGES @ATOM 1 S1 -11.1907 -5.9381 -7.1154 S 1 noname -0.1149 2 O1 -12.3303 -4.8785 -6.7886 O.2 1 noname -0.1979 3 O2 -11.7678 -7.0532 -8.0909 O.2 1 noname -0.1979 4 N1 -10.6528 -6.6794 -5.6453 N.3 1 noname -0.0008 5 C1 -9.8602 -5.1374 -7.8779 C.2 1 noname 0.0314 6 C2 -11.7356 -7.4829 -5.0801 C.3 1 noname 0.0134 7 C3 -9.2774 -4.0293 -7.2742 C.2 1 noname 0.0114 8 C4 -9.3739 -5.6022 -9.0943 C.2 1 noname 0.0166 9 C5 -11.2604 -8.1377 -3.7815 C.3 1 noname -0.0393 10 C6 -8.2084 -3.3859 -7.8868 C.2 1 noname -0.0294 11 C7 -9.7637 -3.5645 -6.0578 C.2 1 noname -0.0610 12 C8 -8.3049 -4.9588 -9.7069 C.2 1 noname -0.0301 13 C9 -12.3936 -8.9786 -3.1900 C.3 1 noname -0.0520 14 C10 -7.6257 -2.2777 -7.2831 C.2 1 noname -0.0186 15 C11 -7.7221 -3.8507 -9.1032 C.2 1 noname -0.0160 16 C12 -9.1810 -2.4563 -5.4540 C.2 1 noname -0.0574 17 C13 -11.9184 -9.6334 -1.8914 C.3 1 noname -0.0532 18 N2 -6.5951 -1.6575 -7.8737 N.3 1 noname -0.1356 19 C14 -8.1120 -1.8129 -6.0667 C.2 1 noname -0.0631 20 C15 -13.0515 -10.4742 -1.3000 C.3 1 noname -0.0532 21 C16 -5.3856 -2.2364 -7.4375 C.3 1 noname -0.0087 22 C17 -6.6115 -0.2896 -7.5321 C.3 1 noname -0.0087 23 C18 -12.5764 -11.1290 -0.0013 C.3 1 noname -0.0521 24 C19 -13.7095 -11.9699 0.5901 C.3 1 noname -0.0402 25 C20 -13.2343 -12.6247 1.8887 C.3 1 noname 0.0027 26 N3 -14.2786 -13.3996 2.4338 N.3 1 noname -0.0784 27 C21 -14.0887 -14.0691 3.5790 C.2 1 noname 0.0403 28 O3 -12.9858 -14.0067 4.1639 O.2 1 noname -0.2947 29 C22 -15.2225 -14.9105 4.1708 C.3 1 noname 0.0447 30 C23 -15.6688 -16.0438 3.1652 C.3 1 noname -0.0364 31 C24 -14.6373 -15.5552 5.4769 C.3 1 noname -0.0364 32 C25 -16.4839 -14.0278 4.5213 C.3 1 noname -0.0364 33 C26 -16.7927 -16.9464 3.8293 C.3 1 noname -0.0399 34 C27 -15.6969 -16.4739 6.1738 C.3 1 noname -0.0399 35 C28 -17.5751 -14.8851 5.2611 C.3 1 noname -0.0399 36 C29 -16.1589 -17.5776 5.1347 C.3 1 noname -0.0475 37 C30 -18.0154 -16.0268 4.2656 C.3 1 noname -0.0475 38 C31 -16.9241 -15.5467 6.5308 C.3 1 noname -0.0475 39 H1 -9.7715 -6.6455 -5.1532 H 1 noname 0.1442 40 H2 -12.5283 -6.7802 -4.8232 H 1 noname 0.0442 41 H3 -11.9255 -8.2794 -5.7996 H 1 noname 0.0442 42 H4 -9.8309 -6.4712 -9.5677 H 1 noname 0.0639 43 H5 -10.4629 -8.8299 -4.0516 H 1 noname 0.0280 44 H6 -11.0657 -7.3307 -3.0752 H 1 noname 0.0280 45 H7 -10.6021 -4.0690 -5.5773 H 1 noname 0.0629 46 H8 -7.9235 -5.3233 -10.6608 H 1 noname 0.0623 47 H9 -13.1911 -8.2864 -2.9199 H 1 noname 0.0267 48 H10 -12.5883 -9.7856 -3.8964 H 1 noname 0.0267 49 H11 -6.8838 -3.3462 -9.5836 H 1 noname 0.0629 50 H12 -9.5623 -2.0918 -4.5002 H 1 noname 0.0623 51 H13 -11.1209 -10.3255 -2.1615 H 1 noname 0.0266 52 H14 -11.7237 -8.8264 -1.1851 H 1 noname 0.0266 53 H15 -7.6550 -0.9439 -5.5932 H 1 noname 0.0639 54 H16 -13.8491 -9.7821 -1.0299 H 1 noname 0.0266 55 H17 -13.2463 -11.2812 -2.0063 H 1 noname 0.0266 56 H18 -5.3607 -2.2483 -6.3478 H 1 noname 0.0398 57 H19 -5.3148 -3.2569 -7.8137 H 1 noname 0.0398 58 H20 -4.5464 -1.6514 -7.8137 H 1 noname 0.0398 59 H21 -6.6127 -0.1860 -6.4471 H 1 noname 0.0398 60 H22 -5.7273 0.1980 -7.9426 H 1 noname 0.0398 61 H23 -7.5071 0.1767 -7.9426 H 1 noname 0.0398 62 H24 -11.7788 -11.8212 -0.2714 H 1 noname 0.0267 63 H25 -12.3816 -10.3221 0.7050 H 1 noname 0.0267 64 H26 -14.5070 -11.2777 0.8602 H 1 noname 0.0279 65 H27 -13.9042 -12.7769 -0.1162 H 1 noname 0.0279 66 H28 -12.4459 -13.3358 1.6420 H 1 noname 0.0432 67 H29 -13.0487 -11.8366 2.6185 H 1 noname 0.0432 68 H30 -15.1843 -13.4770 1.9935 H 1 noname 0.1309 69 H31 -16.1308 -15.5413 2.3153 H 1 noname 0.0280 70 H32 -14.8003 -16.6846 3.0131 H 1 noname 0.0280 71 H33 -13.8235 -16.2082 5.1617 H 1 noname 0.0280 72 H34 -14.4412 -14.7338 6.1661 H 1 noname 0.0280 73 H35 -16.1481 -13.2744 5.2339 H 1 noname 0.0280 74 H36 -16.9233 -13.7222 3.5717 H 1 noname 0.0280 75 H37 -17.1372 -17.7133 3.1355 H 1 noname 0.0303 76 H38 -15.2903 -16.9533 7.0643 H 1 noname 0.0303 77 H39 -18.4221 -14.2696 5.5641 H 1 noname 0.0303 78 H40 -16.9589 -18.1363 5.6204 H 1 noname 0.0272 79 H41 -15.2526 -18.0911 4.8137 H 1 noname 0.0272 80 H42 -18.3584 -15.5229 3.3620 H 1 noname 0.0272 81 H43 -18.6974 -16.6675 4.8246 H 1 noname 0.0272 82 H44 -17.6865 -16.2016 6.9527 H 1 noname 0.0272 83 H45 -16.5215 -14.7259 7.1244 H 1 noname 0.0272 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 1 7 5 8 2 8 6 9 1 9 7 10 1 10 7 11 2 11 8 12 1 12 9 13 1 13 10 14 2 14 10 15 1 15 11 16 1 16 12 15 2 17 13 17 1 18 14 18 1 19 14 19 1 20 16 19 2 21 17 20 1 22 18 21 1 23 18 22 1 24 20 23 1 25 23 24 1 26 24 25 1 27 25 26 1 28 26 27 1 29 27 28 2 30 27 29 1 31 29 30 1 32 29 31 1 33 29 32 1 34 33 30 1 35 34 31 1 36 35 32 1 37 33 36 1 38 33 37 1 39 34 38 1 40 34 36 1 41 35 37 1 42 35 38 1 43 4 39 1 44 6 40 1 45 6 41 1 46 8 42 1 47 9 43 1 48 9 44 1 49 11 45 1 50 12 46 1 51 13 47 1 52 13 48 1 53 15 49 1 54 16 50 1 55 17 51 1 56 17 52 1 57 19 53 1 58 20 54 1 59 20 55 1 60 21 56 1 61 21 57 1 62 21 58 1 63 22 59 1 64 22 60 1 65 22 61 1 66 23 62 1 67 23 63 1 68 24 64 1 69 24 65 1 70 25 66 1 71 25 67 1 72 26 68 1 73 30 69 1 74 30 70 1 75 31 71 1 76 31 72 1 77 32 73 1 78 32 74 1 79 33 75 1 80 34 76 1 81 35 77 1 82 36 78 1 83 36 79 1 84 37 80 1 85 37 81 1 86 38 82 1 87 38 83 1 @SUBSTRUCTURE 1 noname 1