@MOLECULE DB02243 83 86 1 SMALL USER_CHARGES @ATOM 1 S1 1.0336 -0.7404 -3.4599 S 1 noname -0.0779 2 O1 2.4975 -0.8259 -4.1210 O.2 1 noname -0.2029 3 O2 -0.0071 -0.3441 -4.6179 O.2 1 noname -0.2029 4 C1 1.0367 0.4727 -2.1655 C.2 1 noname 0.0141 5 C2 0.5675 -2.2861 -2.8148 C.2 1 noname 0.0922 6 C3 1.3979 0.0749 -0.8320 C.2 1 noname 0.0098 7 C4 0.6673 1.8239 -2.4722 C.2 1 noname 0.0098 8 C5 1.1670 -3.3979 -3.2190 C.2 1 noname 0.0058 9 C6 1.3787 1.0425 0.2183 C.2 1 noname -0.0377 10 C7 0.6480 2.7975 -1.4260 C.2 1 noname -0.0377 11 C8 0.8093 -4.6694 -2.6680 C.3 1 noname 0.0719 12 C9 1.0020 2.3877 -0.1001 C.2 1 noname -0.0298 13 N1 1.3088 -5.6515 -3.4758 N.2 1 noname -0.2171 14 C10 1.4297 -4.9059 -1.2794 C.3 1 noname -0.0271 15 C11 0.5092 -6.3654 -4.1624 C.2 1 noname 0.0326 16 C12 1.0037 -6.2798 -0.7579 C.3 1 noname -0.0538 17 O3 -0.7791 -6.0779 -4.1619 O.3 1 noname -0.2583 18 C13 0.9790 -7.4686 -4.9312 C.3 1 noname 0.1215 19 C14 1.6204 -6.5149 0.6224 C.3 1 noname -0.0653 20 N2 -0.1712 -8.1559 -5.1437 N.2 1 noname -0.2151 21 C15 1.6471 -7.0699 -6.2732 C.3 1 noname 0.0027 22 C16 -0.4045 -9.3790 -4.7887 C.2 1 noname -0.0499 23 C17 2.1795 -8.1261 -7.1763 C.2 1 noname -0.0538 24 O4 0.5587 -10.0758 -4.2150 O.3 1 noname -0.2551 25 N3 -1.5798 -9.9483 -4.9848 N.3 1 noname -0.0808 26 C18 2.7673 -7.6579 -8.3887 C.2 1 noname -0.0565 27 C19 2.1133 -9.5481 -6.8947 C.2 1 noname -0.0565 28 C20 -1.6554 -11.3841 -4.7973 C.3 1 noname 0.0079 29 C21 -2.7547 -9.1486 -5.3066 C.3 1 noname 0.0079 30 C22 3.2860 -8.5970 -9.3465 C.2 1 noname -0.0604 31 C23 2.6154 -10.4893 -7.8336 C.2 1 noname -0.0604 32 C24 -3.0766 -11.9086 -4.4140 C.3 1 noname -0.0241 33 C25 -3.8455 -9.3312 -4.2274 C.3 1 noname -0.0241 34 C26 3.1935 -9.9892 -9.0479 C.2 1 noname -0.0616 35 C27 -4.0087 -10.8182 -3.7341 C.3 1 noname 0.0123 36 N4 -4.0378 -10.8289 -2.2584 N.3 1 noname -0.2956 37 C28 -4.9091 -11.9530 -1.7542 C.3 1 noname 0.0222 38 C29 -2.7313 -10.4066 -1.6051 C.3 1 noname 0.0222 39 C30 -4.4076 -12.4159 -0.3550 C.3 1 noname 0.0595 40 C31 -2.0635 -11.6866 -1.0403 C.3 1 noname 0.0595 41 O5 -2.9569 -12.5833 -0.2936 O.3 1 noname -0.3786 42 H1 -0.1784 -2.5898 -2.0803 H 1 noname 0.0783 43 H2 1.6847 -0.9547 -0.6185 H 1 noname 0.0639 44 H3 0.4038 2.1081 -3.4910 H 1 noname 0.0639 45 H4 1.9333 -3.2702 -3.9836 H 1 noname 0.0608 46 H5 1.6448 0.7614 1.2372 H 1 noname 0.0623 47 H6 0.3693 3.8304 -1.6347 H 1 noname 0.0623 48 H7 -0.2798 -4.7082 -2.6901 H 1 noname 0.0597 49 H8 0.9840 3.1292 0.6986 H 1 noname 0.0622 50 H9 2.5101 -4.9451 -1.4180 H 1 noname 0.0291 51 H10 0.9928 -4.1671 -0.6076 H 1 noname 0.0291 52 H11 -0.0766 -6.2420 -0.6176 H 1 noname 0.0264 53 H12 1.4407 -7.0201 -1.4280 H 1 noname 0.0264 54 H13 -1.0911 -6.0083 -3.2566 H 1 noname 0.2196 55 H14 1.6806 -8.0690 -4.3522 H 1 noname 0.0645 56 H15 1.7024 -7.5862 0.8060 H 1 noname 0.0230 57 H16 2.6116 -6.0630 0.6593 H 1 noname 0.0230 58 H17 0.9864 -6.0630 1.3853 H 1 noname 0.0230 59 H18 0.8581 -6.6025 -6.8625 H 1 noname 0.0343 60 H19 2.5330 -6.4978 -5.9975 H 1 noname 0.0343 61 H20 0.4735 -10.0142 -3.2608 H 1 noname 0.2209 62 H21 2.8198 -6.5866 -8.5826 H 1 noname 0.0625 63 H22 1.6800 -9.9147 -5.9642 H 1 noname 0.0625 64 H23 -1.4141 -11.7961 -5.7772 H 1 noname 0.0436 65 H24 -1.0008 -11.5790 -3.9479 H 1 noname 0.0436 66 H25 -2.4214 -8.1116 -5.2659 H 1 noname 0.0436 67 H26 -3.1413 -9.5606 -6.2387 H 1 noname 0.0436 68 H27 3.7397 -8.2606 -10.2788 H 1 noname 0.0622 69 H28 2.5589 -11.5585 -7.6293 H 1 noname 0.0622 70 H29 -3.5551 -12.1685 -5.3582 H 1 noname 0.0296 71 H30 -2.9092 -12.6762 -3.6584 H 1 noname 0.0296 72 H31 -3.5002 -8.7607 -3.3652 H 1 noname 0.0296 73 H32 -4.7841 -9.0676 -4.7149 H 1 noname 0.0296 74 H33 3.5805 -10.7004 -9.7776 H 1 noname 0.0622 75 H34 -4.9990 -11.1768 -4.0150 H 1 noname 0.0468 76 H35 -5.9039 -11.5289 -1.6177 H 1 noname 0.0454 77 H36 -4.7611 -12.7848 -2.4428 H 1 noname 0.0454 78 H37 -2.0893 -10.0234 -2.3982 H 1 noname 0.0454 79 H38 -2.9908 -9.7704 -0.7589 H 1 noname 0.0454 80 H39 -4.6252 -11.6113 0.3474 H 1 noname 0.0579 81 H40 -4.8107 -13.4139 -0.1825 H 1 noname 0.0579 82 H41 -1.7435 -12.2754 -1.8999 H 1 noname 0.0579 83 H42 -1.3317 -11.3560 -0.3032 H 1 noname 0.0579 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 6 9 1 9 7 10 2 10 8 11 1 11 9 12 2 12 10 12 1 13 11 13 1 14 11 14 1 15 13 15 2 16 14 16 1 17 15 17 1 18 15 18 1 19 16 19 1 20 18 20 1 21 18 21 1 22 20 22 2 23 21 23 1 24 22 24 1 25 22 25 1 26 23 26 2 27 23 27 1 28 25 28 1 29 25 29 1 30 26 30 1 31 27 31 2 32 28 32 1 33 29 33 1 34 30 34 2 35 31 34 1 36 32 35 1 37 33 35 1 38 35 36 1 39 36 37 1 40 36 38 1 41 37 39 1 42 38 40 1 43 39 41 1 44 40 41 1 45 5 42 1 46 6 43 1 47 7 44 1 48 8 45 1 49 9 46 1 50 10 47 1 51 11 48 1 52 12 49 1 53 14 50 1 54 14 51 1 55 16 52 1 56 16 53 1 57 17 54 1 58 18 55 1 59 19 56 1 60 19 57 1 61 19 58 1 62 21 59 1 63 21 60 1 64 24 61 1 65 26 62 1 66 27 63 1 67 28 64 1 68 28 65 1 69 29 66 1 70 29 67 1 71 30 68 1 72 31 69 1 73 32 70 1 74 32 71 1 75 33 72 1 76 33 73 1 77 34 74 1 78 35 75 1 79 37 76 1 80 37 77 1 81 38 78 1 82 38 79 1 83 39 80 1 84 39 81 1 85 40 82 1 86 40 83 1 @SUBSTRUCTURE 1 noname 1