@MOLECULE 91827005 141 149 1 SMALL USER_CHARGES @ATOM 1 O1 0.2260 10.4581 -3.6692 O.3 1 noname -0.3487 2 O2 1.6891 9.1792 -5.0770 O.3 1 noname -0.3419 3 O3 -0.9040 7.7693 -7.1688 O.3 1 noname -0.3894 4 O4 -8.0412 12.9954 -7.6919 O.3 1 noname -0.3459 5 O5 -9.0510 12.3876 -9.7884 O.3 1 noname -0.3413 6 O6 -7.4833 15.4882 -9.9378 O.3 1 noname -0.3384 7 O7 -5.5091 13.9219 -11.8109 O.3 1 noname -0.3408 8 O8 -7.3965 11.7305 -12.7909 O.3 1 noname -0.3874 9 O9 -7.1919 17.7618 -9.6603 O.3 1 noname -0.3413 10 O10 -8.9224 9.5633 -8.9386 O.3 1 noname -0.3934 11 O11 -3.1255 14.6169 -11.7184 O.3 1 noname -0.3413 12 O12 -4.8447 17.0847 -11.8296 O.3 1 noname -0.3849 13 O13 -8.4230 17.7216 -12.2654 O.3 1 noname -0.3873 14 O14 -4.2103 12.3429 -9.4810 O.3 1 noname -0.3849 15 O15 -2.4073 11.8903 -12.6195 O.3 1 noname -0.3873 16 O16 -5.8714 20.5081 -9.0170 O.3 1 noname -0.3934 17 O17 -0.8914 12.8328 -9.4772 O.3 1 noname -0.3874 18 O18 -1.1472 16.7927 -11.6907 O.3 1 noname -0.3934 19 C1 -1.6119 10.6855 -5.1360 C.3 1 noname 0.0080 20 C2 -2.8477 11.4280 -5.8096 C.3 1 noname -0.0208 21 C3 -2.0406 9.2020 -4.8283 C.3 1 noname -0.0221 22 C4 -4.2022 11.2997 -4.9165 C.3 1 noname -0.0296 23 C5 -0.6926 8.4368 -4.7279 C.3 1 noname 0.0451 24 C6 0.3255 9.6175 -4.8496 C.3 1 noname 0.1753 25 C7 -0.2648 10.5327 -5.9211 C.3 1 noname 0.0105 26 C8 -5.5310 11.9474 -5.5934 C.3 1 noname -0.0256 27 C9 -0.9217 11.3197 -3.8776 C.3 1 noname 0.0568 28 C10 -3.1268 9.1435 -3.7231 C.3 1 noname -0.0489 29 C11 -2.6060 12.9807 -5.9845 C.3 1 noname -0.0466 30 C12 -5.2293 13.5250 -5.8109 C.3 1 noname -0.0281 31 C13 -4.4103 9.8855 -4.2205 C.3 1 noname -0.0491 32 C14 -0.4781 7.3458 -5.8641 C.3 1 noname 0.0731 33 C15 -3.8251 13.8327 -6.4741 C.3 1 noname -0.0487 34 C16 -2.8276 10.8004 -7.2424 C.3 1 noname -0.0587 35 C17 -6.4508 14.5350 -6.1812 C.3 1 noname -0.0056 36 C18 -6.8200 11.9496 -4.6513 C.3 1 noname -0.0448 37 C19 -5.9747 10.9764 -6.7527 C.3 1 noname -0.0591 38 C20 1.0233 6.9801 -5.9927 C.3 1 noname 0.0063 39 C21 -7.8238 13.7450 -6.4411 C.3 1 noname 0.0663 40 C22 -8.0461 12.7944 -5.1934 C.3 1 noname -0.0255 41 C23 1.9225 8.2393 -6.1633 C.3 1 noname 0.0821 42 C24 -1.2987 6.0578 -5.5971 C.3 1 noname -0.0355 43 C25 -6.7278 15.6387 -5.0587 C.3 1 noname -0.0571 44 C26 -6.1290 15.5170 -7.3435 C.3 1 noname -0.0571 45 C27 3.3487 7.8820 -6.2003 C.2 1 noname -0.0643 46 C28 -8.3906 13.4413 -9.0437 C.3 1 noname 0.1871 47 C29 4.3823 8.7403 -6.3646 C.2 1 noname -0.0705 48 C30 -7.2093 14.0450 -9.8764 C.3 1 noname 0.1405 49 C31 5.7549 8.2908 -6.3695 C.3 1 noname -0.0441 50 C32 4.2488 10.1659 -6.5483 C.3 1 noname -0.0441 51 C33 -6.8344 13.4885 -11.2677 C.3 1 noname 0.1206 52 C34 -8.2805 11.3817 -10.4903 C.3 1 noname 0.1124 53 C35 -7.1526 11.9641 -11.4064 C.3 1 noname 0.1116 54 C36 -7.8270 10.2381 -9.5418 C.3 1 noname 0.0722 55 C37 -6.5488 16.5801 -10.1793 C.3 1 noname 0.1870 56 C38 -4.2369 13.9346 -11.0698 C.3 1 noname 0.1869 57 C39 -6.2433 16.8484 -11.6529 C.3 1 noname 0.1334 58 C40 -7.0749 18.0857 -11.9534 C.3 1 noname 0.1134 59 C41 -6.9704 18.8746 -10.5918 C.3 1 noname 0.1125 60 C42 -3.8115 12.4776 -10.7923 C.3 1 noname 0.1334 61 C43 -2.3925 12.0400 -11.1935 C.3 1 noname 0.1134 62 C44 -1.8474 14.5404 -10.9949 C.3 1 noname 0.1124 63 C45 -5.7634 19.9311 -10.3126 C.3 1 noname 0.0722 64 C46 -1.3135 13.0712 -10.8203 C.3 1 noname 0.1112 65 C47 -0.8112 15.4141 -11.7324 C.3 1 noname 0.0722 66 H1 -2.5658 8.7235 -5.6468 H 1 noname 0.0315 67 H2 -3.9889 11.9088 -4.0141 H 1 noname 0.0314 68 H3 -0.5900 7.9774 -3.7414 H 1 noname 0.0390 69 H4 -0.2909 10.0359 -6.8817 H 1 noname 0.0328 70 H5 0.2910 11.4629 -6.0768 H 1 noname 0.0328 71 H6 -0.5580 12.3365 -4.0688 H 1 noname 0.0573 72 H7 -1.5584 11.3905 -2.9966 H 1 noname 0.0573 73 H8 -3.3719 8.0984 -3.5128 H 1 noname 0.0270 74 H9 -2.7833 9.5735 -2.7871 H 1 noname 0.0270 75 H10 -1.7683 13.1442 -6.6750 H 1 noname 0.0272 76 H11 -2.2903 13.4231 -5.0361 H 1 noname 0.0272 77 H12 -4.9838 13.8619 -4.7942 H 1 noname 0.0315 78 H13 -4.8989 9.1832 -4.8911 H 1 noname 0.0270 79 H14 -5.0751 9.9979 -3.3536 H 1 noname 0.0270 80 H15 -3.8658 13.8091 -7.5593 H 1 noname 0.0270 81 H16 -3.5446 14.8662 -6.2342 H 1 noname 0.0270 82 H17 -3.5091 11.3471 -7.7399 H 1 noname 0.0236 83 H18 -1.9170 10.9763 -7.8083 H 1 noname 0.0236 84 H19 -3.1454 9.7759 -7.3622 H 1 noname 0.0236 85 H20 -7.1855 10.9275 -4.4812 H 1 noname 0.0273 86 H21 -6.5604 12.2935 -3.6370 H 1 noname 0.0273 87 H22 -6.9321 11.1874 -7.0991 H 1 noname 0.0236 88 H23 -5.3900 10.9320 -7.6337 H 1 noname 0.0236 89 H24 -6.1903 9.9838 -6.4030 H 1 noname 0.0236 90 H25 1.1608 6.3171 -6.8544 H 1 noname 0.0326 91 H26 1.3314 6.4285 -5.1009 H 1 noname 0.0326 92 H27 -8.6752 14.4321 -6.4321 H 1 noname 0.0609 93 H28 -8.8944 12.1314 -5.3819 H 1 noname 0.0293 94 H29 -8.3779 13.4261 -4.3647 H 1 noname 0.0293 95 H30 1.6828 8.6990 -7.1294 H 1 noname 0.0650 96 H31 -1.0382 5.6419 -4.6243 H 1 noname 0.0260 97 H32 -1.0852 5.3083 -6.3633 H 1 noname 0.0260 98 H33 -2.3694 6.2639 -5.6207 H 1 noname 0.0260 99 H34 -7.0669 16.0257 -7.6380 H 1 noname 0.0237 100 H35 -5.6272 14.9607 -8.1009 H 1 noname 0.0237 101 H36 -5.3936 16.3152 -7.1656 H 1 noname 0.0237 102 H37 -7.5930 16.2678 -5.3446 H 1 noname 0.0237 103 H38 -5.8744 16.3404 -4.9797 H 1 noname 0.0237 104 H39 -6.9441 15.1600 -4.1036 H 1 noname 0.0237 105 H40 -0.7424 7.0502 -7.8146 H 1 noname 0.2108 106 H41 3.5561 6.9061 -6.0972 H 1 noname 0.0602 107 H42 -9.1777 14.1740 -8.8982 H 1 noname 0.0951 108 H43 -6.3599 13.6543 -9.3567 H 1 noname 0.0687 109 H44 5.9002 7.5759 -7.1793 H 1 noname 0.0276 110 H45 6.4163 9.1448 -6.5155 H 1 noname 0.0276 111 H46 5.9839 7.8125 -5.4172 H 1 noname 0.0276 112 H47 3.6617 10.3633 -7.4451 H 1 noname 0.0276 113 H48 3.7467 10.5983 -5.6828 H 1 noname 0.0276 114 H49 5.2373 10.6126 -6.6555 H 1 noname 0.0276 115 H50 -7.5594 13.9767 -11.9180 H 1 noname 0.0662 116 H51 -8.9753 10.8818 -11.1657 H 1 noname 0.0657 117 H52 -6.2980 11.3608 -11.2087 H 1 noname 0.0657 118 H53 -7.2217 9.5227 -10.0987 H 1 noname 0.0591 119 H54 -7.1803 10.6624 -8.7738 H 1 noname 0.0591 120 H55 -5.6085 16.4944 -9.6459 H 1 noname 0.0951 121 H56 -6.5999 11.9718 -13.3082 H 1 noname 0.2106 122 H57 -4.3807 14.5272 -10.1519 H 1 noname 0.0951 123 H58 -6.5526 16.0328 -12.2886 H 1 noname 0.0682 124 H59 -6.6423 18.6428 -12.7755 H 1 noname 0.0658 125 H60 -8.5861 8.8539 -8.3520 H 1 noname 0.2101 126 H61 -7.8681 19.4884 -10.5133 H 1 noname 0.0657 127 H62 -4.3753 11.7501 -11.3126 H 1 noname 0.0682 128 H63 -2.1579 11.0569 -10.7702 H 1 noname 0.0658 129 H64 -4.6593 17.2555 -12.7766 H 1 noname 0.2108 130 H65 -1.9673 14.9763 -9.9952 H 1 noname 0.0657 131 H66 -5.7895 20.7196 -11.0647 H 1 noname 0.0591 132 H67 -4.8117 19.4041 -10.3794 H 1 noname 0.0591 133 H68 -0.4412 12.8480 -11.4513 H 1 noname 0.0657 134 H69 -8.9438 18.5296 -12.4560 H 1 noname 0.2106 135 H70 -5.1770 12.4903 -9.4168 H 1 noname 0.2108 136 H71 -0.7354 15.0898 -12.7702 H 1 noname 0.0591 137 H72 0.1509 15.3085 -11.2311 H 1 noname 0.0591 138 H73 -1.5202 11.6105 -12.9279 H 1 noname 0.2106 139 H74 -5.1337 21.1380 -8.8774 H 1 noname 0.2101 140 H75 -0.2034 13.4855 -9.2302 H 1 noname 0.2106 141 H76 -0.4657 17.3096 -12.1689 H 1 noname 0.2101 @BOND 1 1 24 1 2 1 27 1 3 24 2 1 4 2 41 1 5 32 3 1 6 3 105 1 7 39 4 1 8 46 4 1 9 5 46 1 10 5 52 1 11 48 6 1 12 55 6 1 13 51 7 1 14 56 7 1 15 53 8 1 16 8 121 1 17 9 55 1 18 9 59 1 19 10 54 1 20 10 125 1 21 11 56 1 22 11 62 1 23 57 12 1 24 12 129 1 25 58 13 1 26 13 134 1 27 60 14 1 28 14 135 1 29 61 15 1 30 15 138 1 31 16 63 1 32 16 139 1 33 64 17 1 34 17 140 1 35 18 65 1 36 18 141 1 37 19 20 1 38 19 21 1 39 19 25 1 40 19 27 1 41 20 22 1 42 20 29 1 43 20 34 1 44 21 23 1 45 21 28 1 46 21 66 1 47 22 26 1 48 22 31 1 49 22 67 1 50 23 24 1 51 23 32 1 52 23 68 1 53 24 25 1 54 25 69 1 55 25 70 1 56 26 30 1 57 26 36 1 58 26 37 1 59 27 71 1 60 27 72 1 61 28 31 1 62 28 73 1 63 28 74 1 64 29 33 1 65 29 75 1 66 29 76 1 67 30 33 1 68 30 35 1 69 30 77 1 70 31 78 1 71 31 79 1 72 32 38 1 73 32 42 1 74 33 80 1 75 33 81 1 76 34 82 1 77 34 83 1 78 34 84 1 79 35 39 1 80 35 43 1 81 35 44 1 82 36 40 1 83 36 85 1 84 36 86 1 85 37 87 1 86 37 88 1 87 37 89 1 88 38 41 1 89 38 90 1 90 38 91 1 91 39 40 1 92 39 92 1 93 40 93 1 94 40 94 1 95 41 45 1 96 41 95 1 97 42 96 1 98 42 97 1 99 42 98 1 100 43 102 1 101 43 103 1 102 43 104 1 103 44 99 1 104 44 100 1 105 44 101 1 106 45 47 2 107 45 106 1 108 46 48 1 109 46 107 1 110 47 49 1 111 47 50 1 112 48 51 1 113 48 108 1 114 49 109 1 115 49 110 1 116 49 111 1 117 50 112 1 118 50 113 1 119 50 114 1 120 51 53 1 121 51 115 1 122 52 53 1 123 52 54 1 124 52 116 1 125 53 117 1 126 54 118 1 127 54 119 1 128 55 57 1 129 55 120 1 130 56 60 1 131 56 122 1 132 57 58 1 133 57 123 1 134 58 59 1 135 58 124 1 136 59 63 1 137 59 126 1 138 60 61 1 139 60 127 1 140 61 64 1 141 61 128 1 142 62 64 1 143 62 65 1 144 62 130 1 145 63 131 1 146 63 132 1 147 64 133 1 148 65 136 1 149 65 137 1 @SUBSTRUCTURE 1 noname 1