@MOLECULE FDBD00824 185 191 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.9339 -0.5526 -0.4548 C.3 1 UNK 0.1269 2 C1 2.4023 -1.8423 -0.1791 C.2 1 UNK 0.3770 3 O 1.4996 -2.8537 0.1247 O.2 1 UNK -0.2394 4 C2 -0.2791 -1.2341 0.0033 C.3 1 UNK 0.0825 5 C3 0.1514 -2.5474 0.2127 C.3 1 UNK 0.3191 6 N 0.6161 -0.2904 -0.3508 N.4 1 UNK 0.2518 7 C4 2.8840 0.5551 -0.8607 C.2 1 UNK 0.0943 8 C5 3.7166 -2.1196 -0.2020 C.2 1 UNK 0.0432 9 C6 2.3424 1.8851 -1.2137 C.2 1 UNK 0.2486 10 C7 4.1964 0.2886 -0.8787 C.2 1 UNK 0.0262 11 C8 4.6799 -1.0547 -0.5250 C.2 1 UNK -0.1072 12 C9 4.1956 -3.5113 0.1012 C.3 1 UNK -0.0319 13 O1 1.1363 2.0358 -1.3229 O.2 1 UNK -0.2702 14 N1 5.0702 1.1957 -1.2051 N.pl3 1 UNK -0.3582 15 C10 -1.6291 -0.9020 0.1625 C.3 1 UNK 0.0871 16 C11 -0.7775 -3.5473 0.5131 C.3 1 UNK 0.0528 17 O2 5.8780 -1.2867 -0.5017 O.co2 1 UNK -0.8274 18 C12 -2.1041 0.5281 0.0340 C.2 1 UNK 0.2225 19 C13 -2.5556 -1.9075 0.4523 C.3 1 UNK -0.0358 20 C14 -2.1328 -3.2283 0.6233 C.3 1 UNK -0.0407 21 C15 -0.3203 -4.9873 0.7220 C.3 1 UNK -0.0535 22 O3 -1.2913 1.4062 -0.2079 O.2 1 UNK -0.2753 23 N2 -3.4130 0.8044 0.1987 N.am 1 UNK -0.3006 24 C16 -3.8399 2.1910 0.1222 C.3 1 UNK 0.1363 25 C17 -3.2989 3.0009 1.2648 C.2 1 UNK 0.2376 26 C18 -5.3704 2.3558 0.0592 C.3 1 UNK 0.1270 27 O4 -5.8360 2.0145 -1.2545 O.3 1 UNK -0.4580 28 C19 -7.0966 2.4006 -1.4971 C.2 1 UNK 0.3284 29 N3 -3.5576 7.2099 0.8213 N.am 1 UNK -0.2884 30 C20 -2.6054 6.8263 -0.1999 C.3 1 UNK 0.0156 31 C21 -4.4365 8.3306 0.5496 C.3 1 UNK 0.1025 32 C22 -2.6748 8.0198 -1.1722 C.3 1 UNK -0.0350 33 C23 -3.6294 9.0596 -0.5449 C.3 1 UNK -0.0243 34 C24 -5.7136 7.7639 -0.0297 C.2 1 UNK 0.2363 35 N4 -6.8083 7.5548 0.7390 N.am 1 UNK -0.2942 36 C25 -7.9685 6.9286 0.1303 C.3 1 UNK 0.0909 37 C26 -6.8086 7.9384 2.1392 C.3 1 UNK 0.0037 38 C27 -7.9291 5.4438 0.3726 C.2 1 UNK 0.2334 39 O5 -7.9950 5.0435 1.5239 O.2 1 UNK -0.2739 40 N5 -7.8294 4.6101 -0.6868 N.am 1 UNK -0.2895 41 C28 -7.7542 5.1711 -2.0252 C.3 1 UNK 0.0041 42 C29 -7.8547 3.1756 -0.4440 C.3 1 UNK 0.1250 43 C30 -9.3099 2.6938 -0.2601 C.3 1 UNK -0.0177 44 C31 -10.1600 2.9892 -1.5112 C.3 1 UNK -0.0605 45 C32 -9.3433 1.1875 0.0609 C.3 1 UNK -0.0605 46 O6 -5.7183 7.4835 -1.2184 O.2 1 UNK -0.2736 47 O7 -7.6191 2.1201 -2.5632 O.2 1 UNK -0.2487 48 C33 -6.0409 1.4771 1.1356 C.3 1 UNK -0.0254 49 O8 -4.4089 6.8166 2.8828 O.2 1 UNK -0.2735 50 O9 -2.8707 2.4627 2.2733 O.2 1 UNK -0.2736 51 N6 -3.3325 4.3301 1.0717 N.am 1 UNK -0.3021 52 C34 -3.6715 6.4965 1.9655 C.2 1 UNK 0.2368 53 C35 -2.8871 5.2236 2.1234 C.3 1 UNK 0.1019 54 C36 -0.9086 6.7794 2.6206 C.3 1 UNK -0.0605 55 C37 -1.3485 5.3591 2.2137 C.3 1 UNK -0.0197 56 C38 -0.6473 4.9331 0.9096 C.3 1 UNK -0.0605 57 N7 3.1987 2.9074 -1.3972 N.am 1 UNK -0.2970 58 C39 2.6885 4.2419 -1.6588 C.3 1 UNK 0.1366 59 C40 3.8101 5.0691 -2.2226 C.2 1 UNK 0.2376 60 C41 2.1421 4.8572 -0.3497 C.3 1 UNK 0.1270 61 O10 3.0852 4.6558 0.7116 O.3 1 UNK -0.4580 62 C42 2.8061 3.5532 1.4177 C.2 1 UNK 0.3284 63 N8 5.0993 8.0980 -1.2322 N.am 1 UNK -0.2884 64 C43 3.7260 8.5326 -1.1003 C.3 1 UNK 0.0156 65 C44 6.0107 8.3743 -0.1375 C.3 1 UNK 0.1025 66 C45 3.7941 9.4447 0.1394 C.3 1 UNK -0.0350 67 C46 5.2859 9.5680 0.5184 C.3 1 UNK -0.0243 68 C47 6.0277 7.2028 0.8205 C.2 1 UNK 0.2363 69 N9 6.9876 6.2499 0.7467 N.am 1 UNK -0.2942 70 C48 6.9829 5.1764 1.7253 C.3 1 UNK 0.0909 71 C49 8.0205 6.3263 -0.2698 C.3 1 UNK 0.0037 72 C50 5.8370 4.2262 1.5075 C.2 1 UNK 0.2334 73 O11 5.7552 3.6467 0.4365 O.2 1 UNK -0.2739 74 N10 4.9538 4.0526 2.5189 N.am 1 UNK -0.2895 75 C51 5.1198 4.8184 3.7413 C.3 1 UNK 0.0041 76 C52 3.8690 3.0920 2.3764 C.3 1 UNK 0.1250 77 C53 4.3774 1.6823 2.0002 C.3 1 UNK -0.0177 78 C54 5.6186 1.3168 2.8366 C.3 1 UNK -0.0605 79 C55 3.2787 0.6329 2.2561 C.3 1 UNK -0.0605 80 O12 5.1480 7.1469 1.6661 O.2 1 UNK -0.2736 81 O13 1.7569 2.9353 1.3182 O.2 1 UNK -0.2487 82 C56 1.8173 6.3534 -0.5139 C.3 1 UNK -0.0254 83 O14 6.6693 7.0973 -2.5169 O.2 1 UNK -0.2735 84 O15 4.9635 4.6892 -2.0954 O.2 1 UNK -0.2736 85 N11 3.4679 6.2077 -2.8584 N.am 1 UNK -0.3021 86 C57 5.5108 7.4331 -2.3363 C.2 1 UNK 0.2368 87 C58 4.5177 7.0524 -3.4037 C.3 1 UNK 0.1019 88 C59 5.0211 9.3410 -4.4218 C.3 1 UNK -0.0605 89 C60 3.9823 8.2122 -4.2742 C.3 1 UNK -0.0197 90 C61 2.6481 8.7774 -3.7503 C.3 1 UNK -0.0605 91 H 2.9006 -0.8152 -0.8308 H 1 UNK 0.1048 92 H1 -1.2974 -0.9307 -0.1230 H 1 UNK 0.0954 93 H2 -0.0062 -3.4703 -0.3053 H 1 UNK 0.1492 94 H3 0.5283 0.4574 0.3373 H 1 UNK 0.2033 95 H4 0.3592 -0.1083 -1.3210 H 1 UNK 0.2033 96 H5 3.3554 -4.1400 0.3105 H 1 UNK 0.0280 97 H6 4.8442 -3.4879 0.9519 H 1 UNK 0.0280 98 H7 4.7282 -3.8970 -0.7429 H 1 UNK 0.0280 99 H8 4.7719 2.1025 -1.4459 H 1 UNK 0.1423 100 H9 6.0297 0.9753 -1.2113 H 1 UNK 0.1423 101 H10 -0.9281 -0.2621 -0.3314 H 1 UNK 0.0453 102 H11 0.2794 -3.5076 0.3511 H 1 UNK 0.0392 103 H12 -3.2642 -1.9129 -0.3494 H 1 UNK 0.0275 104 H13 -2.9094 -1.6382 1.4255 H 1 UNK 0.0275 105 H14 -2.4418 -3.5272 1.6031 H 1 UNK 0.0271 106 H15 -2.5738 -3.7374 -0.2081 H 1 UNK 0.0271 107 H16 -1.1651 -5.5984 0.9624 H 1 UNK 0.0235 108 H17 0.3865 -5.0242 1.5244 H 1 UNK 0.0235 109 H18 0.1384 -5.3495 -0.1743 H 1 UNK 0.0235 110 H19 -4.0634 0.0847 0.3666 H 1 UNK 0.1496 111 H20 -3.4359 2.5578 -0.7982 H 1 UNK 0.0632 112 H21 -5.6315 3.3746 0.2563 H 1 UNK 0.0755 113 H22 -2.8975 5.9162 -0.6809 H 1 UNK 0.0465 114 H23 -1.6226 6.6360 0.1781 H 1 UNK 0.0465 115 H24 -4.6983 8.9510 1.3812 H 1 UNK 0.0597 116 H25 -3.0526 7.6994 -2.1206 H 1 UNK 0.0281 117 H26 -1.7036 8.4401 -1.3302 H 1 UNK 0.0281 118 H27 -3.0670 9.8614 -0.1139 H 1 UNK 0.0288 119 H28 -4.2803 9.4753 -1.2855 H 1 UNK 0.0288 120 H29 -7.9630 7.1174 -0.9229 H 1 UNK 0.0560 121 H30 -8.8586 7.3348 0.5635 H 1 UNK 0.0560 122 H31 -5.8662 8.3798 2.3883 H 1 UNK 0.0429 123 H32 -6.9682 7.0719 2.7464 H 1 UNK 0.0429 124 H33 -7.5916 8.6462 2.3149 H 1 UNK 0.0429 125 H34 -7.7481 6.2393 -1.9643 H 1 UNK 0.0429 126 H35 -8.6020 4.8511 -2.5942 H 1 UNK 0.0429 127 H36 -6.8572 4.8359 -2.5026 H 1 UNK 0.0429 128 H37 -7.3347 2.9780 0.4700 H 1 UNK 0.0619 129 H38 -9.7304 3.2336 0.5626 H 1 UNK 0.0319 130 H39 -9.7578 2.4590 -2.3490 H 1 UNK 0.0233 131 H40 -10.1444 4.0399 -1.7131 H 1 UNK 0.0233 132 H41 -11.1681 2.6739 -1.3401 H 1 UNK 0.0233 133 H42 -8.9244 0.6392 -0.7569 H 1 UNK 0.0233 134 H43 -10.3558 0.8783 0.2163 H 1 UNK 0.0233 135 H44 -8.7729 0.9988 0.9463 H 1 UNK 0.0233 136 H45 -5.7954 0.4503 0.9615 H 1 UNK 0.0266 137 H46 -7.1024 1.6030 1.0884 H 1 UNK 0.0266 138 H47 -5.6899 1.7686 2.1034 H 1 UNK 0.0266 139 H48 -3.6587 4.6966 0.2182 H 1 UNK 0.1495 140 H49 -3.0953 4.8238 3.0938 H 1 UNK 0.0597 141 H50 -1.4036 7.0602 3.5267 H 1 UNK 0.0233 142 H51 -1.1673 7.4690 1.8444 H 1 UNK 0.0233 143 H52 0.1504 6.7948 2.7731 H 1 UNK 0.0233 144 H53 -1.0419 4.6864 2.9873 H 1 UNK 0.0318 145 H54 -0.9372 5.5913 0.1173 H 1 UNK 0.0233 146 H55 -0.9310 3.9313 0.6629 H 1 UNK 0.0233 147 H56 0.4133 4.9809 1.0429 H 1 UNK 0.0233 148 H57 4.1697 2.7507 -1.3541 H 1 UNK 0.1499 149 H58 1.8840 4.2101 -2.3636 H 1 UNK 0.0632 150 H59 1.2260 4.3611 -0.1056 H 1 UNK 0.0755 151 H60 3.0701 7.7032 -0.9367 H 1 UNK 0.0465 152 H61 3.3427 9.0195 -1.9726 H 1 UNK 0.0465 153 H62 7.0268 8.5527 -0.4214 H 1 UNK 0.0597 154 H63 3.2431 9.0105 0.9473 H 1 UNK 0.0281 155 H64 3.3685 10.4048 -0.0654 H 1 UNK 0.0281 156 H65 5.6851 10.4896 0.1494 H 1 UNK 0.0288 157 H66 5.4149 9.5598 1.5806 H 1 UNK 0.0288 158 H67 6.8998 5.6005 2.7041 H 1 UNK 0.0560 159 H68 7.8950 4.6268 1.6202 H 1 UNK 0.0560 160 H69 7.8489 7.1819 -0.8890 H 1 UNK 0.0429 161 H70 7.9963 5.4409 -0.8701 H 1 UNK 0.0429 162 H71 8.9778 6.4124 0.2003 H 1 UNK 0.0429 163 H72 5.9684 5.4631 3.6458 H 1 UNK 0.0429 164 H73 5.2704 4.1501 4.5632 H 1 UNK 0.0429 165 H74 4.2430 5.4063 3.9157 H 1 UNK 0.0429 166 H75 3.4155 3.0253 3.3432 H 1 UNK 0.0619 167 H76 4.6353 1.6888 0.9618 H 1 UNK 0.0319 168 H77 5.3599 1.3105 3.8748 H 1 UNK 0.0233 169 H78 6.3893 2.0390 2.6655 H 1 UNK 0.0233 170 H79 5.9686 0.3470 2.5504 H 1 UNK 0.0233 171 H80 3.0238 0.6296 3.2953 H 1 UNK 0.0233 172 H81 3.6371 -0.3349 1.9737 H 1 UNK 0.0233 173 H82 2.4122 0.8753 1.6770 H 1 UNK 0.0233 174 H83 2.7113 6.8876 -0.7596 H 1 UNK 0.0266 175 H84 1.4149 6.7336 0.4017 H 1 UNK 0.0266 176 H85 1.1001 6.4787 -1.2980 H 1 UNK 0.0266 177 H86 2.5217 6.4631 -2.9519 H 1 UNK 0.1495 178 H87 5.0758 6.4775 -4.1129 H 1 UNK 0.0597 179 H88 5.9411 8.9337 -4.7860 H 1 UNK 0.0233 180 H89 5.1865 9.8002 -3.4696 H 1 UNK 0.0233 181 H90 4.6569 10.0728 -5.1123 H 1 UNK 0.0233 182 H91 3.7972 7.7941 -5.2416 H 1 UNK 0.0318 183 H92 2.7979 9.2048 -2.7809 H 1 UNK 0.0233 184 H93 1.9278 7.9888 -3.6849 H 1 UNK 0.0233 185 H94 2.2920 9.5310 -4.4212 H 1 UNK 0.0233 @BOND 1 1 2 1 2 2 3 2 3 6 4 1 4 3 5 1 5 4 5 1 6 1 6 1 7 7 1 1 8 2 8 0 9 9 7 1 10 7 10 2 11 11 8 2 12 10 11 1 13 8 12 1 14 9 13 2 15 10 14 1 16 4 15 1 17 5 16 1 18 11 17 0 19 15 18 1 20 15 19 1 21 16 20 1 22 19 20 1 23 16 21 1 24 18 22 2 25 18 23 am 26 23 24 1 27 24 25 1 28 25 51 am 29 24 26 1 30 26 48 1 31 26 27 1 32 27 28 1 33 52 29 am 34 29 30 1 35 29 31 1 36 30 32 1 37 31 33 1 38 33 32 1 39 31 34 1 40 34 35 am 41 36 35 1 42 35 37 1 43 38 36 1 44 38 39 2 45 40 38 am 46 40 41 1 47 28 42 1 48 42 40 1 49 42 43 1 50 43 44 1 51 43 45 1 52 34 46 2 53 28 47 2 54 52 49 2 55 25 50 2 56 53 52 1 57 51 53 1 58 53 55 1 59 55 54 1 60 55 56 1 61 57 9 am 62 58 57 1 63 58 59 1 64 59 85 am 65 60 58 1 66 60 82 1 67 61 60 1 68 62 61 1 69 63 86 am 70 63 64 1 71 65 63 1 72 66 64 1 73 65 67 1 74 67 66 1 75 68 65 1 76 69 68 am 77 70 69 1 78 69 71 1 79 72 70 1 80 72 73 2 81 74 72 am 82 74 75 1 83 76 62 1 84 76 74 1 85 76 77 1 86 77 78 1 87 77 79 1 88 68 80 2 89 62 81 2 90 86 83 2 91 59 84 2 92 86 87 1 93 87 85 1 94 87 89 1 95 89 88 1 96 89 90 1 97 1 91 1 98 4 92 1 99 5 93 1 100 6 94 1 101 6 95 1 102 12 96 1 103 12 97 1 104 12 98 1 105 14 99 1 106 14 100 1 107 15 101 1 108 16 102 1 109 19 103 1 110 19 104 1 111 20 105 1 112 20 106 1 113 21 107 1 114 21 108 1 115 21 109 1 116 23 110 1 117 24 111 1 118 26 112 1 119 30 113 1 120 30 114 1 121 31 115 1 122 32 116 1 123 32 117 1 124 33 118 1 125 33 119 1 126 36 120 1 127 36 121 1 128 37 122 1 129 37 123 1 130 37 124 1 131 41 125 1 132 41 126 1 133 41 127 1 134 42 128 1 135 43 129 1 136 44 130 1 137 44 131 1 138 44 132 1 139 45 133 1 140 45 134 1 141 45 135 1 142 48 136 1 143 48 137 1 144 48 138 1 145 51 139 1 146 53 140 1 147 54 141 1 148 54 142 1 149 54 143 1 150 55 144 1 151 56 145 1 152 56 146 1 153 56 147 1 154 57 148 1 155 58 149 1 156 60 150 1 157 64 151 1 158 64 152 1 159 65 153 1 160 66 154 1 161 66 155 1 162 67 156 1 163 67 157 1 164 70 158 1 165 70 159 1 166 71 160 1 167 71 161 1 168 71 162 1 169 75 163 1 170 75 164 1 171 75 165 1 172 76 166 1 173 77 167 1 174 78 168 1 175 78 169 1 176 78 170 1 177 79 171 1 178 79 172 1 179 79 173 1 180 82 174 1 181 82 175 1 182 82 176 1 183 85 177 1 184 87 178 1 185 88 179 1 186 88 180 1 187 88 181 1 188 89 182 1 189 90 183 1 190 90 184 1 191 90 185 1