@MOLECULE DB06810 152 159 1 SMALL USER_CHARGES @ATOM 1 O1 5.0923 -9.1133 -0.3950 O.2 1 noname -0.2845 2 C1 4.1185 -8.6453 0.1997 C.2 1 noname 0.1191 3 C2 4.2250 -8.5967 1.5873 C.2 1 noname 0.0193 4 C3 2.8960 -8.3843 -0.5559 C.3 1 noname 0.1297 5 C4 5.5156 -8.6223 2.1701 C.2 1 noname 0.0586 6 C5 3.0563 -8.6759 2.3959 C.2 1 noname 0.0031 7 O2 3.0192 -8.0854 -2.0097 O.3 1 noname -0.3406 8 C6 1.6292 -8.0632 0.3131 C.3 1 noname 0.0303 9 O3 6.6306 -8.3609 1.4307 O.3 1 noname -0.2732 10 C7 5.6602 -9.0441 3.5070 C.2 1 noname -0.0011 11 C8 3.1770 -9.1470 3.7201 C.2 1 noname -0.0405 12 C9 1.7099 -8.4081 1.8302 C.3 1 noname -0.0183 13 C10 4.1145 -7.3148 -2.6502 C.3 1 noname 0.1614 14 C11 0.8288 -6.7355 0.1460 C.3 1 noname 0.1243 15 C12 6.9630 -9.1756 4.0864 C.2 1 noname 0.0219 16 C13 4.4696 -9.4038 4.2301 C.2 1 noname -0.0130 17 O4 3.7279 -6.9934 -4.0142 O.3 1 noname -0.3467 18 C14 5.5595 -7.8988 -2.5973 C.3 1 noname 0.0276 19 O5 0.5264 -6.4454 -1.2201 O.3 1 noname -0.3730 20 C15 1.2813 -5.5005 0.8951 C.2 1 noname 0.1761 21 O6 8.0943 -8.7292 3.4571 O.3 1 noname -0.2796 22 C16 7.0288 -9.8452 5.3778 C.2 1 noname 0.0077 23 C17 4.6346 -10.0586 5.5112 C.2 1 noname -0.0240 24 C18 4.6222 -7.1785 -5.1694 C.3 1 noname 0.0864 25 C19 5.6142 -9.0382 -3.6242 C.3 1 noname 0.0940 26 C20 -0.2554 -7.4978 -1.7657 C.3 1 noname 0.0366 27 O7 0.5438 -5.0710 1.8144 O.2 1 noname -0.2771 28 C21 2.4893 -4.6611 0.6866 C.3 1 noname 0.1405 29 C22 5.9031 -10.3637 6.1444 C.2 1 noname 0.0065 30 C23 8.3837 -9.9731 5.9503 C.3 1 noname 0.0217 31 C24 5.5966 -8.4105 -5.0448 C.3 1 noname 0.1065 32 C25 3.7975 -7.3522 -6.4438 C.3 1 noname -0.0359 33 O8 4.5361 -9.9856 -3.3820 O.3 1 noname -0.3462 34 O9 3.3443 -4.8108 1.8295 O.3 1 noname -0.3824 35 C26 3.2453 -4.8691 -0.6320 C.3 1 noname 0.0844 36 O10 6.0105 -11.0389 7.3240 O.3 1 noname -0.2524 37 O11 6.9412 -8.0527 -5.3376 O.3 1 noname -0.3876 38 C27 4.3835 -11.1429 -4.2362 C.3 1 noname 0.1609 39 O12 4.2731 -5.8308 -0.3784 O.3 1 noname -0.3901 40 C28 3.8802 -3.5476 -1.0697 C.3 1 noname -0.0359 41 C29 5.7953 -12.4592 7.2234 C.3 1 noname 0.1664 42 O13 3.0593 -11.7148 -3.9355 O.3 1 noname -0.3467 43 C30 5.5881 -12.1252 -4.0366 C.3 1 noname 0.0276 44 O14 5.8575 -12.8003 8.6365 O.3 1 noname -0.3463 45 C31 6.8370 -13.1887 6.2996 C.3 1 noname 0.0280 46 C32 2.8886 -13.1367 -4.2033 C.3 1 noname 0.0864 47 C33 5.1965 -13.1914 -2.9720 C.3 1 noname 0.0940 48 C34 6.2937 -14.1278 9.0174 C.3 1 noname 0.0864 49 C35 8.0504 -13.6362 7.1511 C.3 1 noname 0.0940 50 C36 3.9290 -14.0112 -3.4003 C.3 1 noname 0.1065 51 C37 1.4127 -13.5481 -4.0732 C.3 1 noname -0.0359 52 O15 4.8389 -12.5873 -1.7181 O.3 1 noname -0.3462 53 C38 7.6389 -14.5326 8.3549 C.3 1 noname 0.1065 54 C39 6.5135 -14.1234 10.5310 C.3 1 noname -0.0359 55 O16 8.8149 -12.4952 7.6247 O.3 1 noname -0.3462 56 O17 3.3878 -14.6595 -2.2411 O.3 1 noname -0.3876 57 C40 5.8053 -11.8918 -0.9366 C.3 1 noname 0.1611 58 O18 7.7147 -15.8955 7.9717 O.3 1 noname -0.3876 59 C41 10.0691 -12.8096 8.2863 C.3 1 noname 0.1609 60 O19 7.0727 -12.5958 -0.8187 O.3 1 noname -0.3467 61 C42 4.9807 -11.7942 0.3781 C.3 1 noname 0.0297 62 O20 10.6178 -11.5636 8.8314 O.3 1 noname -0.3467 63 C43 11.0212 -13.5942 7.3097 C.3 1 noname 0.0272 64 C44 7.8892 -12.2072 0.3074 C.3 1 noname 0.0866 65 C45 5.5979 -12.5592 1.5621 C.3 1 noname 0.0952 66 C46 12.0608 -11.5126 9.0317 C.3 1 noname 0.0864 67 C47 12.0115 -12.6150 6.6509 C.3 1 noname 0.0873 68 C48 7.1634 -12.4995 1.6550 C.3 1 noname 0.1086 69 C49 9.2043 -12.9923 0.2835 C.3 1 noname -0.0359 70 O21 4.9680 -12.0585 2.7320 O.3 1 noname -0.3870 71 C50 5.1344 -14.0203 1.4694 C.3 1 noname -0.0332 72 C51 12.8534 -11.8725 7.7285 C.3 1 noname 0.1061 73 C52 12.4747 -10.1121 9.4908 C.3 1 noname -0.0359 74 O22 11.2879 -11.6719 5.8632 O.3 1 noname -0.3900 75 O23 7.6088 -11.5095 2.5645 O.3 1 noname -0.3873 76 O24 13.9617 -12.7004 8.0599 O.3 1 noname -0.3876 77 H1 2.6835 -9.3496 -1.0155 H 1 noname 0.0695 78 H2 1.0233 -8.7960 -0.2197 H 1 noname 0.0369 79 H3 7.3703 -8.1875 2.0176 H 1 noname 0.2182 80 H4 2.2918 -9.3087 4.3353 H 1 noname 0.0632 81 H5 1.1778 -9.3513 1.9540 H 1 noname 0.0321 82 H6 1.3717 -7.5179 2.3605 H 1 noname 0.0321 83 H7 4.1474 -6.4009 -2.0571 H 1 noname 0.0923 84 H8 -0.1394 -6.9369 0.6043 H 1 noname 0.0691 85 H9 6.2418 -7.1225 -2.9434 H 1 noname 0.0346 86 H10 5.6980 -8.3472 -1.6135 H 1 noname 0.0346 87 H11 8.7456 -8.4722 4.1139 H 1 noname 0.2182 88 H12 3.7279 -10.3459 6.0435 H 1 noname 0.0656 89 H13 5.1898 -6.2480 -5.1736 H 1 noname 0.0629 90 H14 6.4968 -9.6672 -3.5079 H 1 noname 0.0634 91 H15 -0.6909 -8.0840 -0.9565 H 1 noname 0.0529 92 H16 -1.0521 -7.0779 -2.3796 H 1 noname 0.0529 93 H17 0.3767 -8.1393 -2.3796 H 1 noname 0.0529 94 H18 2.1416 -3.6285 0.6583 H 1 noname 0.0711 95 H19 8.3203 -9.9671 7.0385 H 1 noname 0.0281 96 H20 8.8318 -10.9093 5.6176 H 1 noname 0.0281 97 H21 8.9991 -9.1373 5.6176 H 1 noname 0.0281 98 H22 5.3038 -9.1371 -5.8026 H 1 noname 0.0655 99 H23 3.6648 -8.4145 -6.6488 H 1 noname 0.0258 100 H24 2.8225 -6.8830 -6.3123 H 1 noname 0.0258 101 H25 4.3168 -6.8830 -7.2794 H 1 noname 0.0258 102 H26 3.4784 -5.7443 2.0088 H 1 noname 0.2111 103 H27 2.6116 -5.2660 -1.4250 H 1 noname 0.0629 104 H28 7.4240 -7.9242 -4.5178 H 1 noname 0.2106 105 H29 4.3578 -10.8365 -5.2820 H 1 noname 0.0923 106 H30 4.3859 -5.9364 0.5690 H 1 noname 0.2105 107 H31 4.1583 -2.9688 -0.1890 H 1 noname 0.0258 108 H32 4.7695 -3.7517 -1.6660 H 1 noname 0.0258 109 H33 3.1651 -2.9809 -1.6660 H 1 noname 0.0258 110 H34 4.8282 -12.7155 6.7909 H 1 noname 0.0927 111 H35 5.7263 -12.6562 -4.9784 H 1 noname 0.0346 112 H36 6.4073 -11.5437 -3.6136 H 1 noname 0.0346 113 H37 6.3601 -14.0989 5.9360 H 1 noname 0.0346 114 H38 7.2103 -12.4488 5.5916 H 1 noname 0.0346 115 H39 3.1218 -13.2567 -5.2612 H 1 noname 0.0629 116 H40 6.0826 -13.8025 -2.8004 H 1 noname 0.0634 117 H41 5.4918 -14.7863 8.6835 H 1 noname 0.0629 118 H42 8.7306 -14.1831 6.4982 H 1 noname 0.0634 119 H43 4.1838 -14.8590 -4.0363 H 1 noname 0.0655 120 H44 1.1477 -13.6219 -3.0184 H 1 noname 0.0258 121 H45 0.7831 -12.7996 -4.5544 H 1 noname 0.0258 122 H46 1.2610 -14.5142 -4.5544 H 1 noname 0.0258 123 H47 8.3793 -14.4795 9.1531 H 1 noname 0.0655 124 H48 6.5661 -15.1500 10.8935 H 1 noname 0.0258 125 H49 7.4462 -13.6085 10.7611 H 1 noname 0.0258 126 H50 5.6847 -13.6085 11.0170 H 1 noname 0.0258 127 H51 3.4401 -15.6115 -2.3532 H 1 noname 0.2106 128 H52 6.1741 -10.9743 -1.3952 H 1 noname 0.0923 129 H53 7.7454 -16.4474 8.7566 H 1 noname 0.2106 130 H54 9.8720 -13.4301 9.1604 H 1 noname 0.0923 131 H55 4.9986 -10.7432 0.6667 H 1 noname 0.0349 132 H56 4.0302 -12.2872 0.1739 H 1 noname 0.0349 133 H57 11.6189 -14.2710 7.9202 H 1 noname 0.0346 134 H58 10.4002 -13.9898 6.5060 H 1 noname 0.0346 135 H59 8.0547 -11.1394 0.1635 H 1 noname 0.0629 136 H60 12.2378 -12.2522 9.8126 H 1 noname 0.0629 137 H61 12.6583 -13.1390 5.9473 H 1 noname 0.0630 138 H62 7.4726 -13.4582 2.0714 H 1 noname 0.0658 139 H63 9.5300 -13.1867 1.3054 H 1 noname 0.0258 140 H64 9.0532 -13.9385 -0.2359 H 1 noname 0.0258 141 H65 9.9656 -12.4102 -0.2359 H 1 noname 0.0258 142 H66 4.6747 -12.7926 3.2767 H 1 noname 0.2109 143 H67 5.0060 -14.4251 2.4733 H 1 noname 0.0260 144 H68 4.1858 -14.0674 0.9346 H 1 noname 0.0260 145 H69 5.8825 -14.6056 0.9346 H 1 noname 0.0260 146 H70 13.2537 -10.9516 7.3044 H 1 noname 0.0655 147 H71 12.4855 -10.0752 10.5801 H 1 noname 0.0258 148 H72 13.4700 -9.8841 9.1095 H 1 noname 0.0258 149 H73 11.7630 -9.3797 9.1095 H 1 noname 0.0258 150 H74 10.8212 -11.0635 6.4408 H 1 noname 0.2105 151 H75 7.4710 -11.8159 3.4638 H 1 noname 0.2107 152 H76 14.0420 -12.7604 9.0147 H 1 noname 0.2106 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 2 11 6 12 1 12 13 7 1 13 8 14 1 14 8 12 1 15 10 15 2 16 10 16 1 17 11 16 1 18 13 17 1 19 13 18 1 20 14 19 1 21 14 20 1 22 15 21 1 23 15 22 1 24 16 23 2 25 17 24 1 26 18 25 1 27 19 26 1 28 20 27 2 29 20 28 1 30 22 29 2 31 22 30 1 32 23 29 1 33 24 31 1 34 24 32 1 35 25 33 1 36 25 31 1 37 28 34 1 38 28 35 1 39 29 36 1 40 31 37 1 41 38 33 1 42 35 39 1 43 35 40 1 44 41 36 1 45 38 42 1 46 38 43 1 47 41 44 1 48 41 45 1 49 42 46 1 50 43 47 1 51 44 48 1 52 45 49 1 53 46 50 1 54 46 51 1 55 47 52 1 56 47 50 1 57 48 53 1 58 48 54 1 59 49 55 1 60 49 53 1 61 50 56 1 62 57 52 1 63 53 58 1 64 59 55 1 65 57 60 1 66 57 61 1 67 59 62 1 68 59 63 1 69 60 64 1 70 61 65 1 71 62 66 1 72 63 67 1 73 64 68 1 74 64 69 1 75 65 70 1 76 65 71 1 77 65 68 1 78 66 72 1 79 66 73 1 80 67 74 1 81 67 72 1 82 68 75 1 83 72 76 1 84 4 77 1 85 8 78 1 86 9 79 1 87 11 80 1 88 12 81 1 89 12 82 1 90 13 83 1 91 14 84 1 92 18 85 1 93 18 86 1 94 21 87 1 95 23 88 1 96 24 89 1 97 25 90 1 98 26 91 1 99 26 92 1 100 26 93 1 101 28 94 1 102 30 95 1 103 30 96 1 104 30 97 1 105 31 98 1 106 32 99 1 107 32 100 1 108 32 101 1 109 34 102 1 110 35 103 1 111 37 104 1 112 38 105 1 113 39 106 1 114 40 107 1 115 40 108 1 116 40 109 1 117 41 110 1 118 43 111 1 119 43 112 1 120 45 113 1 121 45 114 1 122 46 115 1 123 47 116 1 124 48 117 1 125 49 118 1 126 50 119 1 127 51 120 1 128 51 121 1 129 51 122 1 130 53 123 1 131 54 124 1 132 54 125 1 133 54 126 1 134 56 127 1 135 57 128 1 136 58 129 1 137 59 130 1 138 61 131 1 139 61 132 1 140 63 133 1 141 63 134 1 142 64 135 1 143 66 136 1 144 67 137 1 145 68 138 1 146 69 139 1 147 69 140 1 148 69 141 1 149 70 142 1 150 71 143 1 151 71 144 1 152 71 145 1 153 72 146 1 154 73 147 1 155 73 148 1 156 73 149 1 157 74 150 1 158 75 151 1 159 76 152 1 @SUBSTRUCTURE 1 noname 1