@MOLECULE 121232594 139 144 1 SMALL USER_CHARGES @ATOM 1 O1 -13.5072 -12.0479 4.1650 O.3 1 noname -0.3429 2 O2 -10.8785 -10.7095 2.5821 O.3 1 noname -0.3380 3 O3 -12.6073 -13.5177 5.5233 O.3 1 noname -0.3433 4 O4 -9.0371 -9.9131 1.1391 O.3 1 noname -0.3453 5 O5 -10.9672 -14.1041 2.4916 O.3 1 noname -0.3460 6 O6 -12.1670 -10.8423 8.3189 O.3 1 noname -0.3413 7 O7 -9.0814 -8.1288 3.5019 O.3 1 noname -0.3924 8 O8 -10.1622 -15.4898 0.6190 O.3 1 noname -0.3469 9 O9 -12.5038 -8.5645 7.8153 O.3 1 noname -0.3633 10 O10 -11.2430 -9.8601 11.0684 O.3 1 noname -0.3906 11 O11 -10.6859 -18.8554 -0.0745 O.3 1 noname -0.3786 12 O12 -2.5811 -10.1020 0.1684 O.2 1 noname -0.2989 13 O13 0.4318 -12.9958 -1.8595 O.3 1 noname -0.2181 14 O14 0.0951 -15.1167 -1.5082 O.2 1 noname -0.2549 15 C1 -13.8534 -13.3561 4.7924 C.3 1 noname 0.1741 16 C2 -11.8282 -11.6266 1.9529 C.3 1 noname 0.1214 17 C3 -13.2809 -11.7750 2.7180 C.3 1 noname 0.0925 18 C4 -14.8607 -13.4239 6.0228 C.3 1 noname 0.0130 19 C5 -14.4264 -14.4204 3.7394 C.3 1 noname 0.0106 20 C6 -10.9129 -12.8870 1.6704 C.3 1 noname 0.0972 21 C7 -9.4680 -10.8514 2.1959 C.3 1 noname 0.1745 22 C8 -12.6581 -12.7958 6.8130 C.3 1 noname 0.0881 23 C9 -14.3976 -12.5538 1.9626 C.3 1 noname -0.0232 24 C10 -9.4659 -12.3349 1.7557 C.3 1 noname 0.0310 25 C11 -14.1172 -12.9206 7.2791 C.3 1 noname -0.0163 26 C12 -14.2081 -14.0323 2.2658 C.3 1 noname -0.0430 27 C13 -12.2740 -11.2688 6.9234 C.3 1 noname 0.0900 28 C14 -8.5290 -10.6061 3.4319 C.3 1 noname 0.0280 29 C15 -12.1011 -10.8418 0.5989 C.3 1 noname -0.0305 30 C16 -8.0589 -9.1245 3.5578 C.3 1 noname 0.0643 31 C17 -11.0303 -10.8479 6.0957 C.3 1 noname -0.0147 32 C18 -7.6073 -9.5008 1.0372 C.3 1 noname 0.0720 33 C19 -7.0992 -8.7883 2.3811 C.3 1 noname 0.0092 34 C20 -15.4738 -14.8062 6.4724 C.3 1 noname -0.0573 35 C21 -13.8838 -15.8578 3.9601 C.3 1 noname -0.0574 36 C22 -9.8178 -10.5033 7.0260 C.3 1 noname -0.0403 37 C23 -10.1512 -9.4261 8.1094 C.3 1 noname 0.0127 38 C24 -11.6683 -9.4863 8.5250 C.3 1 noname 0.1918 39 C25 -6.7627 -10.6855 0.4564 C.3 1 noname 0.0014 40 C26 -10.1448 -15.2441 2.0513 C.3 1 noname 0.1584 41 C27 -11.4337 -9.6655 5.1635 C.3 1 noname -0.0599 42 C28 -5.6256 -8.9238 2.8989 C.3 1 noname -0.0575 43 C29 -9.6165 -8.0076 7.7282 C.3 1 noname -0.0573 44 C30 -11.8707 -9.0804 10.0299 C.3 1 noname 0.0974 45 C31 -10.3136 -16.5257 2.9098 C.3 1 noname 0.0009 46 C32 -7.2435 -11.1258 -0.9694 C.3 1 noname -0.0565 47 C33 -5.3054 -10.4883 0.4061 C.2 1 noname -0.0392 48 C34 -10.2192 -17.8417 2.1183 C.3 1 noname -0.0194 49 C35 -11.0358 -16.4800 0.0331 C.3 1 noname 0.0841 50 C36 -11.1221 -17.8266 0.8387 C.3 1 noname 0.0834 51 C37 -4.3704 -11.3809 0.8285 C.2 1 noname 0.0237 52 C38 -12.4036 -15.9015 -0.4162 C.3 1 noname -0.0360 53 C39 -2.9902 -11.0533 0.8689 C.2 1 noname 0.0971 54 C40 -4.7705 -12.7255 1.2274 C.3 1 noname -0.0366 55 C41 -1.9273 -11.7648 1.6639 C.3 1 noname 0.0199 56 C42 -10.9661 -20.2218 0.2445 C.3 1 noname 0.0361 57 C43 -0.8787 -12.5671 0.8139 C.3 1 noname -0.0315 58 C44 -1.1627 -10.7582 2.5914 C.3 1 noname -0.0552 59 C45 -1.3572 -13.6004 -0.2596 C.3 1 noname 0.0428 60 C46 -1.9220 -14.9284 0.3315 C.3 1 noname -0.0531 61 C47 -0.2719 -13.9538 -1.2173 C.2 1 noname 0.1363 62 H1 -13.6511 -10.7489 2.6868 H 1 noname 0.0635 63 H2 -15.6999 -12.7680 5.7777 H 1 noname 0.0356 64 H3 -15.5246 -14.4477 3.7875 H 1 noname 0.0355 65 H4 -11.1176 -13.2081 0.6409 H 1 noname 0.0637 66 H5 -11.9948 -13.3433 7.4926 H 1 noname 0.0632 67 H6 -15.3933 -12.2430 2.3036 H 1 noname 0.0294 68 H7 -14.3694 -12.4125 0.8833 H 1 noname 0.0294 69 H8 -8.8837 -12.8856 2.4908 H 1 noname 0.0349 70 H9 -8.9918 -12.4950 0.7961 H 1 noname 0.0349 71 H10 -14.5917 -11.9915 7.6073 H 1 noname 0.0298 72 H11 -14.1419 -13.5872 8.1477 H 1 noname 0.0298 73 H12 -14.8469 -14.6250 1.6040 H 1 noname 0.0272 74 H13 -13.1967 -14.2569 2.0225 H 1 noname 0.0272 75 H14 -13.1398 -10.7199 6.5386 H 1 noname 0.0634 76 H15 -8.9836 -10.9721 4.3331 H 1 noname 0.0348 77 H16 -7.6213 -11.2091 3.3381 H 1 noname 0.0348 78 H17 -12.7257 -11.3966 -0.0953 H 1 noname 0.0262 79 H18 -12.5864 -9.8848 0.8012 H 1 noname 0.0262 80 H19 -11.1880 -10.6213 0.0474 H 1 noname 0.0262 81 H20 -7.5740 -9.0108 4.5334 H 1 noname 0.0605 82 H21 -7.5755 -8.7287 0.2614 H 1 noname 0.0614 83 H22 -10.7373 -11.6899 5.4610 H 1 noname 0.0327 84 H23 -7.1746 -7.7108 2.1888 H 1 noname 0.0353 85 H24 -16.1405 -14.6675 7.3203 H 1 noname 0.0235 86 H25 -16.0780 -15.2945 5.7111 H 1 noname 0.0235 87 H26 -14.6813 -15.4919 6.7905 H 1 noname 0.0235 88 H27 -14.0254 -16.5043 3.0870 H 1 noname 0.0235 89 H28 -14.3093 -16.4059 4.7973 H 1 noname 0.0235 90 H29 -12.8463 -15.6960 4.1766 H 1 noname 0.0235 91 H30 -9.5120 -11.4329 7.5255 H 1 noname 0.0275 92 H31 -8.9500 -10.1870 6.4464 H 1 noname 0.0275 93 H32 -9.5690 -9.7185 8.9881 H 1 noname 0.0356 94 H33 -6.9872 -11.4834 1.1460 H 1 noname 0.0370 95 H34 -9.1063 -14.9556 2.2117 H 1 noname 0.0922 96 H35 -10.6199 -9.4274 4.5417 H 1 noname 0.0234 97 H36 -12.2852 -9.9173 4.5406 H 1 noname 0.0234 98 H37 -11.6879 -8.7513 5.6679 H 1 noname 0.0234 99 H38 -4.9031 -8.5573 2.1713 H 1 noname 0.0235 100 H39 -5.4762 -8.3117 3.7954 H 1 noname 0.0235 101 H40 -5.3927 -9.9557 3.1693 H 1 noname 0.0235 102 H41 -9.3797 -8.0136 4.4278 H 1 noname 0.2104 103 H42 -9.8394 -7.2927 8.5189 H 1 noname 0.0235 104 H43 -10.0502 -7.6377 6.7996 H 1 noname 0.0235 105 H44 -8.5313 -8.0309 7.5989 H 1 noname 0.0235 106 H45 -12.9342 -9.0971 10.2449 H 1 noname 0.0620 107 H46 -11.5440 -8.0489 10.1643 H 1 noname 0.0620 108 H47 -11.3094 -16.5700 3.3044 H 1 noname 0.0319 109 H48 -9.5913 -16.5304 3.7478 H 1 noname 0.0319 110 H49 -6.6736 -11.9924 -1.3175 H 1 noname 0.0237 111 H50 -8.2980 -11.4122 -0.9939 H 1 noname 0.0237 112 H51 -7.1205 -10.3141 -1.6910 H 1 noname 0.0237 113 H52 -5.0339 -9.6020 0.0475 H 1 noname 0.0583 114 H53 -10.5608 -18.6421 2.7820 H 1 noname 0.0296 115 H54 -9.1766 -18.0575 1.8529 H 1 noname 0.0296 116 H55 -12.1439 -7.6736 8.0003 H 1 noname 0.2137 117 H56 -10.5228 -16.6990 -0.9104 H 1 noname 0.0628 118 H57 -12.1724 -18.0071 1.1241 H 1 noname 0.0630 119 H58 -11.5131 -9.4106 11.8978 H 1 noname 0.2102 120 H59 -13.0322 -16.6635 -0.8945 H 1 noname 0.0258 121 H60 -12.9335 -15.5311 0.4384 H 1 noname 0.0258 122 H61 -12.2507 -15.0872 -1.1306 H 1 noname 0.0258 123 H62 -4.9678 -12.7933 2.2910 H 1 noname 0.0281 124 H63 -5.6540 -13.1003 0.7344 H 1 noname 0.0281 125 H64 -4.0647 -13.4372 0.9333 H 1 noname 0.0281 126 H65 -2.4014 -12.4794 2.3357 H 1 noname 0.0383 127 H66 -10.4966 -20.8106 -0.5401 H 1 noname 0.0529 128 H67 -12.0416 -20.4068 0.2298 H 1 noname 0.0529 129 H68 -10.5373 -20.5240 1.2025 H 1 noname 0.0529 130 H69 -0.2752 -11.8126 0.3037 H 1 noname 0.0282 131 H70 -0.2035 -13.1024 1.4906 H 1 noname 0.0282 132 H71 -0.3992 -11.2701 3.1815 H 1 noname 0.0238 133 H72 -1.8383 -10.2642 3.2887 H 1 noname 0.0238 134 H73 -0.6520 -9.9855 2.0096 H 1 noname 0.0238 135 H74 -2.1397 -13.1199 -0.8326 H 1 noname 0.0406 136 H75 -2.4911 -15.4702 -0.4342 H 1 noname 0.0238 137 H76 -2.5082 -14.8416 1.2331 H 1 noname 0.0238 138 H77 -1.0598 -15.5320 0.6149 H 1 noname 0.0238 139 H78 1.1824 -13.2609 -2.4398 H 1 noname 0.2213 @BOND 1 15 1 1 2 1 17 1 3 2 16 1 4 2 21 1 5 3 15 1 6 3 22 1 7 21 4 1 8 4 32 1 9 20 5 1 10 40 5 1 11 6 27 1 12 6 38 1 13 30 7 1 14 7 102 1 15 8 40 1 16 8 49 1 17 38 9 1 18 9 116 1 19 10 44 1 20 10 119 1 21 50 11 1 22 11 56 1 23 12 53 2 24 13 61 1 25 13 139 1 26 14 61 2 27 15 18 1 28 15 19 1 29 16 17 1 30 16 20 1 31 16 29 1 32 17 23 1 33 17 62 1 34 18 25 1 35 18 34 1 36 18 63 1 37 19 26 1 38 19 35 1 39 19 64 1 40 20 24 1 41 20 65 1 42 21 24 1 43 21 28 1 44 22 25 1 45 22 27 1 46 22 66 1 47 23 26 1 48 23 67 1 49 23 68 1 50 24 69 1 51 24 70 1 52 25 71 1 53 25 72 1 54 26 73 1 55 26 74 1 56 27 31 1 57 27 75 1 58 28 30 1 59 28 76 1 60 28 77 1 61 29 78 1 62 29 79 1 63 29 80 1 64 30 33 1 65 30 81 1 66 31 36 1 67 31 41 1 68 31 83 1 69 32 33 1 70 32 39 1 71 32 82 1 72 33 42 1 73 33 84 1 74 34 85 1 75 34 86 1 76 34 87 1 77 35 88 1 78 35 89 1 79 35 90 1 80 36 37 1 81 36 91 1 82 36 92 1 83 37 38 1 84 37 43 1 85 37 93 1 86 38 44 1 87 39 46 1 88 39 47 1 89 39 94 1 90 40 45 1 91 40 95 1 92 41 96 1 93 41 97 1 94 41 98 1 95 42 99 1 96 42 100 1 97 42 101 1 98 43 103 1 99 43 104 1 100 43 105 1 101 44 106 1 102 44 107 1 103 45 48 1 104 45 108 1 105 45 109 1 106 46 110 1 107 46 111 1 108 46 112 1 109 47 51 2 110 47 113 1 111 48 50 1 112 48 114 1 113 48 115 1 114 49 50 1 115 49 52 1 116 49 117 1 117 50 118 1 118 51 53 1 119 51 54 1 120 52 120 1 121 52 121 1 122 52 122 1 123 53 55 1 124 54 123 1 125 54 124 1 126 54 125 1 127 55 57 1 128 55 58 1 129 55 126 1 130 56 127 1 131 56 128 1 132 56 129 1 133 57 59 1 134 57 130 1 135 57 131 1 136 58 132 1 137 58 133 1 138 58 134 1 139 59 60 1 140 59 61 1 141 59 135 1 142 60 136 1 143 60 137 1 144 60 138 1 @SUBSTRUCTURE 1 noname 1