@MOLECULE 121231153 118 121 1 SMALL USER_CHARGES @ATOM 1 S1 8.5031 -3.5135 -2.1701 S 1 noname -0.0261 2 O1 11.3975 -8.1547 6.1137 O.3 1 noname -0.3881 3 O2 12.0224 -10.7709 5.6217 O.3 1 noname -0.3889 4 O3 9.3732 -6.3546 5.4681 O.2 1 noname -0.2891 5 O4 9.4280 -7.4941 2.8575 O.2 1 noname -0.2873 6 O5 5.6819 -10.3986 2.0628 O.3 1 noname -0.3941 7 O6 3.1332 0.0151 4.6950 O.3 1 noname -0.3876 8 O7 6.9933 -4.0661 5.3055 O.2 1 noname -0.2901 9 O8 4.9910 -7.8126 1.2673 O.2 1 noname -0.2891 10 O9 4.5106 -8.4125 -2.0765 O.3 1 noname -0.3911 11 O10 7.4165 -2.4178 1.0818 O.2 1 noname -0.2899 12 O11 5.1875 -1.2149 0.0049 O.2 1 noname -0.2900 13 O12 1.2201 -1.7820 3.6270 O.3 1 noname -0.3933 14 O13 4.4212 -5.4533 -2.9723 O.2 1 noname -0.2898 15 O14 8.9642 -4.5603 -3.3143 O.2 1 noname -0.1909 16 O15 8.5084 -2.0902 -2.9360 O.2 1 noname -0.1909 17 N1 9.1761 -9.1371 4.2986 N.3 1 noname -0.0516 18 N2 7.3181 -7.0530 6.1772 N.3 1 noname -0.0657 19 N3 7.2851 -7.9960 1.1568 N.3 1 noname -0.0641 20 N4 7.4297 -5.2135 3.3724 N.3 1 noname -0.0662 21 N5 5.7561 -2.9061 2.5399 N.3 1 noname -0.0662 22 N6 3.9014 -3.1607 -0.3143 N.3 1 noname -0.0662 23 N7 4.8946 -5.7961 -0.7251 N.3 1 noname -0.0646 24 N8 10.7788 -2.9664 -1.5077 N.3 1 noname 0.0086 25 C1 9.0222 -8.6916 5.6644 C.3 1 noname 0.1191 26 C2 10.3482 -9.0995 6.3418 C.3 1 noname 0.1056 27 C3 10.6338 -10.4464 5.6417 C.3 1 noname 0.0952 28 C4 10.0400 -10.2747 4.2181 C.3 1 noname 0.0355 29 C5 8.6110 -7.2797 5.8327 C.2 1 noname 0.0506 30 C6 8.7265 -8.4789 3.1674 C.2 1 noname 0.0567 31 C7 7.6602 -8.9520 2.2183 C.3 1 noname 0.1112 32 C8 6.3865 -6.3394 5.3474 C.3 1 noname 0.0850 33 C9 6.4735 -9.6286 2.9596 C.3 1 noname 0.0675 34 C10 8.0153 -4.1504 2.5546 C.3 1 noname 0.0919 35 C11 4.5381 -2.3232 1.9506 C.3 1 noname 0.0906 36 C12 4.0685 -1.0638 2.7616 C.3 1 noname 0.0022 37 C13 5.8959 -6.9019 -0.6926 C.3 1 noname 0.1135 38 C14 6.9084 -5.1299 4.6529 C.2 1 noname 0.0493 39 C15 9.0781 -4.7388 1.4887 C.3 1 noname 0.0000 40 C16 6.0491 -7.5678 0.6537 C.2 1 noname 0.0511 41 C17 3.5594 -1.2674 4.2397 C.3 1 noname 0.0870 42 C18 3.8627 -3.5031 -1.7663 C.3 1 noname 0.0901 43 C19 5.0513 -6.1525 6.1162 C.3 1 noname -0.0408 44 C20 9.9516 -4.0257 0.4100 C.2 1 noname 0.0365 45 C21 7.0229 -3.1485 2.0151 C.2 1 noname 0.0495 46 C22 4.6514 -2.3436 -2.6614 C.3 1 noname -0.0227 47 C23 4.5347 -2.1880 0.4598 C.2 1 noname 0.0494 48 C24 5.8430 -8.0248 -1.8046 C.3 1 noname 0.0755 49 C25 4.3956 -5.0114 -1.8039 C.2 1 noname 0.0501 50 C26 9.7346 -3.4906 -0.9065 C.2 1 noname -0.0236 51 C27 11.3729 -3.9967 0.3621 C.2 1 noname -0.0125 52 C28 2.3453 -2.2387 4.3692 C.3 1 noname 0.0718 53 C29 4.6647 -1.6215 5.2612 C.3 1 noname -0.0337 54 C30 11.7934 -3.3606 -0.8117 C.2 1 noname -0.0484 55 C31 3.8726 -1.0041 -2.8491 C.3 1 noname -0.0608 56 C32 5.0896 -2.7178 -4.0963 C.3 1 noname -0.0608 57 C33 6.5193 -7.6929 -3.1483 C.3 1 noname -0.0369 58 C34 12.4025 -4.5421 1.1541 C.2 1 noname -0.0373 59 C35 13.0768 -3.2701 -1.3101 C.2 1 noname -0.0390 60 C36 6.9942 -3.9351 -1.3195 C.3 1 noname 0.0518 61 C37 13.7432 -4.4553 0.7017 C.2 1 noname -0.0538 62 C38 14.0736 -3.8398 -0.5266 C.2 1 noname -0.0508 63 H1 8.2372 -9.3232 6.1025 H 1 noname 0.0597 64 H2 10.2202 -9.2279 7.4213 H 1 noname 0.0650 65 H3 10.1054 -11.2475 6.1715 H 1 noname 0.0642 66 H4 9.4821 -11.1633 3.9130 H 1 noname 0.0463 67 H5 10.8476 -10.0883 3.5014 H 1 noname 0.0463 68 H6 8.1699 -9.7546 1.6831 H 1 noname 0.0591 69 H7 12.1683 -8.5141 6.6017 H 1 noname 0.2106 70 H8 12.2726 -10.8483 6.5664 H 1 noname 0.2106 71 H9 6.9519 -7.6121 6.8919 H 1 noname 0.1318 72 H10 6.1299 -7.0482 4.5685 H 1 noname 0.0563 73 H11 5.8365 -8.8842 3.4233 H 1 noname 0.0585 74 H12 6.8177 -10.3037 3.7425 H 1 noname 0.0585 75 H13 8.0464 -7.6421 0.6749 H 1 noname 0.1319 76 H14 8.5820 -3.5591 3.2719 H 1 noname 0.0569 77 H15 3.7573 -3.0634 2.1379 H 1 noname 0.0567 78 H16 3.2493 -0.6270 2.1928 H 1 noname 0.0318 79 H17 4.8749 -0.3296 2.7265 H 1 noname 0.0318 80 H18 6.8696 -6.4348 -0.7976 H 1 noname 0.0593 81 H19 8.5917 -5.5715 0.9839 H 1 noname 0.0338 82 H20 9.8188 -5.1879 2.1534 H 1 noname 0.0338 83 H21 2.7340 -3.4555 -2.1579 H 1 noname 0.0569 84 H22 4.3006 -5.6867 5.4776 H 1 noname 0.0251 85 H23 4.6457 -7.1186 6.4412 H 1 noname 0.0251 86 H24 5.1800 -5.5362 7.0060 H 1 noname 0.0251 87 H25 7.4627 -6.1149 3.0122 H 1 noname 0.1319 88 H26 5.5528 -2.0057 -2.1714 H 1 noname 0.0318 89 H27 5.5829 -3.2374 3.4440 H 1 noname 0.1318 90 H28 6.3571 -8.9385 -1.4837 H 1 noname 0.0619 91 H29 3.2943 -3.7012 0.2019 H 1 noname 0.1319 92 H30 4.6280 -5.4796 0.1458 H 1 noname 0.1319 93 H31 2.0281 -2.3424 5.4102 H 1 noname 0.0593 94 H32 2.6109 -3.2333 4.0072 H 1 noname 0.0593 95 H33 4.7620 -2.6892 5.4450 H 1 noname 0.0260 96 H34 4.4683 -1.1073 6.2020 H 1 noname 0.0260 97 H35 5.6096 -1.2258 4.8887 H 1 noname 0.0260 98 H36 4.9424 -10.8137 2.5539 H 1 noname 0.2101 99 H37 10.8074 -2.5434 -2.3834 H 1 noname 0.1537 100 H38 5.5898 -1.8661 -4.5572 H 1 noname 0.0234 101 H39 4.2128 -2.9866 -4.6854 H 1 noname 0.0234 102 H40 5.7749 -3.5645 -4.0577 H 1 noname 0.0234 103 H41 4.4715 -0.3162 -3.4458 H 1 noname 0.0234 104 H42 2.9293 -1.2006 -3.3587 H 1 noname 0.0234 105 H43 3.6730 -0.5602 -1.8738 H 1 noname 0.0234 106 H44 7.5511 -7.3897 -2.9706 H 1 noname 0.0257 107 H45 5.9805 -6.8801 -3.6352 H 1 noname 0.0257 108 H46 6.5049 -8.5740 -3.7898 H 1 noname 0.0257 109 H47 2.4137 0.3445 4.1169 H 1 noname 0.2109 110 H48 12.1830 -5.0239 2.0173 H 1 noname 0.0629 111 H49 13.2422 -2.8535 -2.2320 H 1 noname 0.0642 112 H50 4.0989 -8.7624 -1.2589 H 1 noname 0.2105 113 H51 6.1394 -3.6347 -1.9255 H 1 noname 0.0430 114 H52 6.9603 -5.0116 -1.1518 H 1 noname 0.0430 115 H53 6.9603 -3.4169 -0.3612 H 1 noname 0.0430 116 H54 14.4837 -4.8750 1.2449 H 1 noname 0.0622 117 H55 15.0177 -3.8206 -0.8853 H 1 noname 0.0623 118 H56 0.4802 -2.4158 3.7325 H 1 noname 0.2101 @BOND 1 1 15 2 2 1 16 2 3 1 50 1 4 1 60 1 5 26 2 1 6 2 69 1 7 27 3 1 8 3 70 1 9 4 29 2 10 5 30 2 11 6 33 1 12 6 98 1 13 41 7 1 14 7 109 1 15 8 38 2 16 9 40 2 17 48 10 1 18 10 112 1 19 11 45 2 20 12 47 2 21 13 52 1 22 13 118 1 23 14 49 2 24 17 25 1 25 17 28 1 26 17 30 1 27 18 29 1 28 18 32 1 29 18 71 1 30 19 31 1 31 19 40 1 32 19 75 1 33 20 34 1 34 20 38 1 35 20 87 1 36 21 35 1 37 21 45 1 38 21 89 1 39 22 42 1 40 22 47 1 41 22 91 1 42 23 37 1 43 23 49 1 44 23 92 1 45 24 50 1 46 24 54 1 47 24 99 1 48 25 26 1 49 25 29 1 50 25 63 1 51 26 27 1 52 26 64 1 53 27 28 1 54 27 65 1 55 28 66 1 56 28 67 1 57 30 31 1 58 31 33 1 59 31 68 1 60 32 38 1 61 32 43 1 62 32 72 1 63 33 73 1 64 33 74 1 65 34 39 1 66 34 45 1 67 34 76 1 68 35 36 1 69 35 47 1 70 35 77 1 71 36 41 1 72 36 78 1 73 36 79 1 74 37 40 1 75 37 48 1 76 37 80 1 77 39 44 1 78 39 81 1 79 39 82 1 80 41 52 1 81 41 53 1 82 42 46 1 83 42 49 1 84 42 83 1 85 43 84 1 86 43 85 1 87 43 86 1 88 44 50 2 89 44 51 1 90 46 55 1 91 46 56 1 92 46 88 1 93 48 57 1 94 48 90 1 95 51 54 1 96 51 58 2 97 52 93 1 98 52 94 1 99 53 95 1 100 53 96 1 101 53 97 1 102 54 59 2 103 55 103 1 104 55 104 1 105 55 105 1 106 56 100 1 107 56 101 1 108 56 102 1 109 57 106 1 110 57 107 1 111 57 108 1 112 58 61 1 113 58 110 1 114 59 62 1 115 59 111 1 116 60 113 1 117 60 114 1 118 60 115 1 119 61 62 2 120 61 116 1 121 62 117 1 @SUBSTRUCTURE 1 noname 1