@MOLECULE DB04547 104 107 1 SMALL USER_CHARGES @ATOM 1 S1 -2.2710 -17.7884 -6.5090 S.3 1 noname -0.2294 2 C1 -2.0435 -16.0493 -6.3532 C.2 1 noname 0.0185 3 C2 -2.0433 -18.3836 -4.8623 C.2 1 noname 0.0126 4 C3 -1.7796 -15.9116 -4.9583 C.2 1 noname -0.0085 5 C4 -1.7907 -17.1520 -4.2382 C.2 1 noname -0.0148 6 C5 -1.5103 -14.6140 -4.3234 C.2 1 noname -0.0389 7 C6 -1.4947 -13.4228 -5.1471 C.2 1 noname -0.0416 8 C7 -1.2334 -14.4766 -2.9044 C.2 1 noname -0.0416 9 C8 -1.1950 -12.1457 -4.6160 C.2 1 noname -0.0447 10 C9 -0.9308 -13.1990 -2.3366 C.2 1 noname -0.0447 11 C10 -0.9214 -12.0697 -3.2205 C.2 1 noname -0.0399 12 C11 -0.7020 -10.7166 -2.7062 C.3 1 noname 0.0729 13 O1 -1.9457 -10.2800 -2.1377 O.3 1 noname -0.3621 14 C12 -1.8344 -9.0517 -1.4165 C.3 1 noname 0.1500 15 C13 -3.2939 -8.5324 -1.3629 C.2 1 noname 0.0375 16 C14 -1.0954 -9.2492 -0.0498 C.3 1 noname 0.1169 17 O2 -3.9477 -8.2842 -2.4824 O.3 1 noname -0.2563 18 N1 -3.8629 -8.3448 -0.2374 N.2 1 noname -0.2113 19 O3 -1.6476 -10.2794 0.7687 O.3 1 noname -0.3870 20 C15 -0.7625 -7.9380 0.6841 C.3 1 noname 0.1169 21 C16 -5.1575 -7.8841 -0.1898 C.3 1 noname 0.1185 22 O4 -1.8830 -7.1742 1.1156 O.3 1 noname -0.3870 23 C17 0.3847 -8.0462 1.7433 C.3 1 noname 0.1500 24 C18 -5.2388 -6.5196 -0.8770 C.2 1 noname 0.0291 25 C19 -5.5681 -7.7563 1.1740 C.3 1 noname -0.0166 26 O5 0.7556 -6.7603 2.2480 O.3 1 noname -0.3621 27 C20 0.0754 -8.8883 3.0093 C.2 1 noname 0.0375 28 O6 -6.3539 -6.1488 -1.4782 O.3 1 noname -0.2590 29 N2 -4.2295 -5.7406 -0.8689 N.2 1 noname -0.2249 30 C21 -5.4868 -9.1208 1.8612 C.3 1 noname -0.0603 31 C22 -7.0087 -7.2436 1.2269 C.3 1 noname -0.0603 32 C23 1.5100 -5.9763 1.3051 C.3 1 noname 0.0729 33 O7 0.9916 -9.0276 3.9494 O.3 1 noname -0.2563 34 N3 -1.0636 -9.4457 3.1416 N.2 1 noname -0.2113 35 C24 -4.3026 -4.5142 -1.4865 C.3 1 noname 0.0303 36 C25 1.7691 -4.6666 1.9044 C.2 1 noname -0.0399 37 C26 -1.3377 -10.1920 4.2635 C.3 1 noname 0.1185 38 C27 1.1208 -3.4963 1.3757 C.2 1 noname -0.0447 39 C28 2.5977 -4.6590 3.0639 C.2 1 noname -0.0447 40 C29 -0.3450 -11.3522 4.3593 C.2 1 noname 0.0291 41 C30 -2.6683 -10.7088 4.1788 C.3 1 noname -0.0166 42 C31 1.2680 -2.2707 2.0981 C.2 1 noname -0.0416 43 C32 2.7176 -3.4377 3.7629 C.2 1 noname -0.0416 44 O8 0.0014 -11.8287 5.5406 O.3 1 noname -0.2590 45 N4 0.1477 -11.8589 3.2981 N.2 1 noname -0.2249 46 C33 -2.9732 -11.5392 5.4272 C.3 1 noname -0.0603 47 C34 -3.6610 -9.5486 4.0831 C.3 1 noname -0.0603 48 C35 2.0544 -2.2314 3.3142 C.2 1 noname -0.0389 49 C36 1.0399 -12.9017 3.3842 C.3 1 noname 0.0303 50 C37 2.1419 -1.0505 4.1790 C.2 1 noname -0.0085 51 C38 3.2131 -0.8208 5.0951 C.2 1 noname 0.0185 52 C39 1.0958 -0.0663 4.2408 C.2 1 noname -0.0148 53 S2 2.6891 0.6554 5.9000 S.3 1 noname -0.2294 54 C40 1.1079 0.9870 5.1675 C.2 1 noname 0.0126 55 H1 -2.0631 -15.1873 -7.0200 H 1 noname 0.0745 56 H2 -2.0563 -19.3346 -4.3299 H 1 noname 0.0739 57 H3 -1.5979 -17.1589 -3.1654 H 1 noname 0.0637 58 H4 -1.7180 -13.4902 -6.2118 H 1 noname 0.0629 59 H5 -1.2530 -15.3500 -2.2525 H 1 noname 0.0629 60 H6 -1.1758 -11.2611 -5.2525 H 1 noname 0.0626 61 H7 -0.7160 -13.0904 -1.2735 H 1 noname 0.0626 62 H8 0.0153 -10.7863 -1.8884 H 1 noname 0.0618 63 H9 -0.4960 -10.0687 -3.5582 H 1 noname 0.0618 64 H10 -1.1935 -8.3536 -1.9551 H 1 noname 0.0722 65 H11 -0.1344 -9.7288 -0.2359 H 1 noname 0.0661 66 H12 -4.1920 -9.1130 -2.9007 H 1 noname 0.2196 67 H13 -1.5262 -10.0529 1.6936 H 1 noname 0.2107 68 H14 -0.4435 -7.2555 -0.1036 H 1 noname 0.0661 69 H15 -5.7606 -8.6593 -0.6624 H 1 noname 0.0644 70 H16 -1.9083 -7.1570 2.0751 H 1 noname 0.2107 71 H17 1.2236 -8.4727 1.1933 H 1 noname 0.0722 72 H18 -4.8786 -7.0441 1.6273 H 1 noname 0.0324 73 H19 -7.0154 -5.9288 -0.8182 H 1 noname 0.2196 74 H20 -5.4950 -8.9841 2.9425 H 1 noname 0.0234 75 H21 -6.3422 -9.7282 1.5653 H 1 noname 0.0234 76 H22 -4.5654 -9.6223 1.5653 H 1 noname 0.0234 77 H23 -7.3173 -7.1338 2.2665 H 1 noname 0.0234 78 H24 -7.0692 -6.2775 0.7260 H 1 noname 0.0234 79 H25 -7.6660 -7.9544 0.7260 H 1 noname 0.0234 80 H26 2.4724 -6.4728 1.1816 H 1 noname 0.0618 81 H27 0.8646 -5.8161 0.4414 H 1 noname 0.0618 82 H28 1.1470 -9.9614 4.1089 H 1 noname 0.2196 83 H29 -4.3493 -3.7294 -0.7315 H 1 noname 0.0478 84 H30 -3.4197 -4.3676 -2.1088 H 1 noname 0.0478 85 H31 -5.1966 -4.4735 -2.1088 H 1 noname 0.0478 86 H32 -1.2897 -9.4925 5.0981 H 1 noname 0.0644 87 H33 0.5364 -3.5370 0.4565 H 1 noname 0.0626 88 H34 3.1201 -5.5534 3.4033 H 1 noname 0.0626 89 H35 -2.6923 -11.3243 3.2796 H 1 noname 0.0324 90 H36 0.7826 -1.3697 1.7231 H 1 noname 0.0629 91 H37 3.3320 -3.4259 4.6631 H 1 noname 0.0629 92 H38 -0.0066 -12.7883 5.5134 H 1 noname 0.2196 93 H39 -2.9133 -12.5995 5.1819 H 1 noname 0.0234 94 H40 -2.2473 -11.3048 6.2058 H 1 noname 0.0234 95 H41 -3.9764 -11.3048 5.7834 H 1 noname 0.0234 96 H42 -3.9386 -9.2241 5.0860 H 1 noname 0.0234 97 H43 -3.1996 -8.7189 3.5475 H 1 noname 0.0234 98 H44 -4.5521 -9.8760 3.5475 H 1 noname 0.0234 99 H45 1.2338 -13.1283 4.4326 H 1 noname 0.0478 100 H46 0.6203 -13.7802 2.8941 H 1 noname 0.0478 101 H47 1.9728 -12.6231 2.8941 H 1 noname 0.0478 102 H48 4.0707 -1.4909 5.1548 H 1 noname 0.0745 103 H49 0.2530 -0.1214 3.5518 H 1 noname 0.0637 104 H50 0.2942 1.7053 5.2682 H 1 noname 0.0739 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 3 5 2 5 4 6 1 6 4 5 1 7 6 7 2 8 6 8 1 9 7 9 1 10 8 10 2 11 9 11 2 12 10 11 1 13 11 12 1 14 12 13 1 15 14 13 1 16 14 15 1 17 14 16 1 18 15 17 1 19 15 18 2 20 16 19 1 21 16 20 1 22 21 18 1 23 20 22 1 24 20 23 1 25 21 24 1 26 21 25 1 27 23 26 1 28 23 27 1 29 24 28 1 30 24 29 2 31 25 30 1 32 25 31 1 33 26 32 1 34 27 33 1 35 27 34 2 36 29 35 1 37 32 36 1 38 37 34 1 39 36 38 2 40 36 39 1 41 37 40 1 42 37 41 1 43 38 42 1 44 39 43 2 45 40 44 1 46 40 45 2 47 41 46 1 48 41 47 1 49 42 48 2 50 43 48 1 51 45 49 1 52 48 50 1 53 50 51 2 54 50 52 1 55 51 53 1 56 52 54 2 57 53 54 1 58 2 55 1 59 3 56 1 60 5 57 1 61 7 58 1 62 8 59 1 63 9 60 1 64 10 61 1 65 12 62 1 66 12 63 1 67 14 64 1 68 16 65 1 69 17 66 1 70 19 67 1 71 20 68 1 72 21 69 1 73 22 70 1 74 23 71 1 75 25 72 1 76 28 73 1 77 30 74 1 78 30 75 1 79 30 76 1 80 31 77 1 81 31 78 1 82 31 79 1 83 32 80 1 84 32 81 1 85 33 82 1 86 35 83 1 87 35 84 1 88 35 85 1 89 37 86 1 90 38 87 1 91 39 88 1 92 41 89 1 93 42 90 1 94 43 91 1 95 44 92 1 96 46 93 1 97 46 94 1 98 46 95 1 99 47 96 1 100 47 97 1 101 47 98 1 102 49 99 1 103 49 100 1 104 49 101 1 105 51 102 1 106 52 103 1 107 54 104 1 @SUBSTRUCTURE 1 noname 1