@MOLECULE FDBD00665 184 184 0 0 0 SMALL USER_CHARGES @ATOM 1 O 19.9375 3.0595 -0.8801 O.2 1 UNK -0.2738 2 O1 24.0912 2.4573 0.8345 O.2 1 UNK -0.2738 3 O2 16.5657 1.2936 1.5877 O.2 1 UNK -0.2738 4 O3 13.1225 0.9150 -1.6879 O.2 1 UNK -0.2738 5 O4 22.3226 -1.3112 -2.0884 O.2 1 UNK -0.2738 6 O5 9.9203 -1.4132 1.0346 O.2 1 UNK -0.2738 7 O6 18.4427 -4.6610 2.1220 O.3 1 UNK -0.3897 8 O7 18.6843 -1.1795 1.0389 O.2 1 UNK -0.2738 9 O8 6.0814 -4.7198 -2.1434 O.3 1 UNK -0.3897 10 O9 16.0227 -1.2132 0.1873 O.2 1 UNK -0.2737 11 O10 6.1168 -1.3398 -1.7112 O.2 1 UNK -0.2737 12 O11 3.5854 -3.8813 1.2912 O.2 1 UNK -0.2738 13 O12 -0.8066 -3.0334 -0.3979 O.2 1 UNK -0.2758 14 N 20.9597 3.6286 1.0593 N.am 1 UNK -0.3025 15 N1 17.5154 2.7853 0.1740 N.am 1 UNK -0.3025 16 N2 22.3860 1.5752 -0.3698 N.am 1 UNK -0.3023 17 N3 14.3156 1.0308 0.2351 N.am 1 UNK -0.3023 18 N4 11.0393 -0.3406 -0.6126 N.am 1 UNK -0.3024 19 N5 20.9890 -0.9567 -0.2953 N.am 1 UNK -0.3023 20 N6 14.8145 -2.4109 1.6829 N.am 1 UNK -0.3136 21 N7 7.8448 -2.0842 -0.4465 N.am 1 UNK -0.3022 22 N8 18.0027 -3.0582 -0.0581 N.am 1 UNK -0.3003 23 N9 4.3171 -3.0287 -0.6720 N.am 1 UNK -0.3003 24 N10 1.0202 -3.7209 0.7538 N.am 1 UNK -0.3038 25 N11 14.3832 5.3802 0.4511 N.4 1 UNK 0.2186 26 N12 25.1283 1.2463 -3.5838 N.4 1 UNK 0.2186 27 N13 19.3307 -5.2693 -1.3301 N.4 1 UNK 0.2186 28 N14 8.4694 0.4340 -3.5502 N.4 1 UNK 0.2186 29 N15 3.4893 -4.0113 -3.2454 N.4 1 UNK 0.2186 30 C 18.6171 3.0398 1.0855 C.3 1 UNK 0.0996 31 C1 22.2283 3.8577 0.3931 C.3 1 UNK 0.0996 32 C2 18.3059 4.3259 1.8782 C.3 1 UNK -0.0236 33 C3 23.0110 4.9582 1.1368 C.3 1 UNK -0.0236 34 C4 17.0518 4.1390 2.7533 C.3 1 UNK -0.0446 35 C5 22.2432 6.2921 1.0626 C.3 1 UNK -0.0446 36 C6 19.8976 3.2410 0.3269 C.2 1 UNK 0.2340 37 C7 15.3624 1.8294 -0.3784 C.3 1 UNK 0.1042 38 C8 22.9931 2.5671 0.3104 C.2 1 UNK 0.2340 39 C9 23.0572 0.2954 -0.5105 C.3 1 UNK 0.1042 40 C10 16.5384 1.9384 0.5517 C.2 1 UNK 0.2341 41 C11 12.2254 -0.1790 0.2109 C.3 1 UNK 0.1008 42 C12 16.6532 5.4900 3.3751 C.3 1 UNK -0.0626 43 C13 17.3420 3.1234 3.8743 C.3 1 UNK -0.0626 44 C14 14.8189 3.2414 -0.6806 C.3 1 UNK 0.0143 45 C15 22.1510 6.7676 -0.4000 C.3 1 UNK -0.0626 46 C16 22.9791 7.3544 1.8998 C.3 1 UNK -0.0626 47 C17 12.8242 -1.5508 0.5771 C.3 1 UNK -0.0103 48 C18 24.3020 0.4400 -1.4121 C.3 1 UNK 0.0143 49 C19 13.2619 0.6394 -0.5069 C.2 1 UNK 0.2340 50 C20 20.0391 -1.9670 -0.7350 C.3 1 UNK 0.1042 51 C21 8.7668 -1.1113 -1.0056 C.3 1 UNK 0.1042 52 C22 22.0902 -0.7290 -1.0402 C.2 1 UNK 0.2341 53 C23 13.7857 -1.3931 1.7699 C.3 1 UNK 0.0138 54 C24 -4.6275 -5.2742 0.5974 C.3 1 UNK -0.0441 55 C25 -3.0913 -5.1635 0.6180 C.3 1 UNK -0.0500 56 C26 16.8650 -3.3435 0.8055 C.3 1 UNK 0.1252 57 C27 14.3446 3.9209 0.6191 C.3 1 UNK -0.0332 58 C28 9.9605 -0.9675 -0.1013 C.2 1 UNK 0.2341 59 C29 -2.6677 -3.9209 1.4237 C.3 1 UNK -0.0446 60 C30 20.7316 -3.3444 -0.7128 C.3 1 UNK 0.0143 61 C31 5.7080 -3.1872 -0.2835 C.3 1 UNK 0.1252 62 C32 9.2067 -1.6096 -2.3966 C.3 1 UNK 0.0143 63 C33 23.9284 1.1154 -2.7456 C.3 1 UNK -0.0332 64 C34 18.8393 -2.0235 0.1715 C.2 1 UNK 0.2342 65 C35 -5.1432 -5.5700 2.0202 C.3 1 UNK -0.0533 66 C36 17.3185 -3.7821 2.2174 C.3 1 UNK 0.0792 67 C37 1.9334 -3.3084 -0.2991 C.3 1 UNK 0.1041 68 C38 15.8658 -2.2189 0.8611 C.2 1 UNK 0.2359 69 C39 -1.1614 -4.0042 1.7395 C.3 1 UNK 0.0240 70 C40 6.5714 -2.1135 -0.8837 C.2 1 UNK 0.2365 71 C41 6.2442 -4.5625 -0.7311 C.3 1 UNK 0.0792 72 C42 -5.0403 -6.4130 -0.3540 C.3 1 UNK -0.0624 73 C43 20.1977 -4.2107 -1.8685 C.3 1 UNK -0.0332 74 C44 1.7291 -4.2018 -1.5387 C.3 1 UNK 0.0143 75 C45 3.3535 -3.4320 0.1798 C.2 1 UNK 0.2342 76 C46 9.6369 -0.4130 -3.2658 C.3 1 UNK -0.0332 77 C47 -0.3050 -3.5377 0.5950 C.2 1 UNK 0.2136 78 C48 -6.6825 -5.5237 2.0465 C.3 1 UNK -0.0650 79 C49 17.6441 -2.5951 3.1441 C.3 1 UNK -0.0367 80 C50 5.5126 -5.6990 0.0070 C.3 1 UNK -0.0367 81 C51 2.2016 -3.4588 -2.8019 C.3 1 UNK -0.0332 82 H 18.2244 -5.4028 1.5364 H 1 UNK 0.2099 83 H1 6.5436 -4.0021 -2.6041 H 1 UNK 0.2099 84 H2 20.8765 3.7546 2.0322 H 1 UNK 0.1495 85 H3 17.4832 3.2250 -0.7063 H 1 UNK 0.1495 86 H4 21.4965 1.7167 -0.7673 H 1 UNK 0.1495 87 H5 14.3758 0.7779 1.1847 H 1 UNK 0.1495 88 H6 11.0234 0.0041 -1.5346 H 1 UNK 0.1495 89 H7 20.8307 -0.4476 0.5323 H 1 UNK 0.1495 90 H8 14.7461 -3.2340 2.2186 H 1 UNK 0.1487 91 H9 8.1477 -2.7159 0.2452 H 1 UNK 0.1495 92 H10 18.1673 -3.6394 -0.8355 H 1 UNK 0.1496 93 H11 4.0824 -2.6335 -1.5426 H 1 UNK 0.1496 94 H12 1.3680 -4.1317 1.5781 H 1 UNK 0.1495 95 H13 14.0693 5.8299 1.3111 H 1 UNK 0.1994 96 H14 13.7693 5.6503 -0.3174 H 1 UNK 0.1994 97 H15 15.3377 5.6734 0.2429 H 1 UNK 0.1994 98 H16 24.8795 1.6935 -4.4661 H 1 UNK 0.1994 99 H17 25.5163 0.3213 -3.7690 H 1 UNK 0.1994 100 H18 25.8220 1.8149 -3.0981 H 1 UNK 0.1994 101 H19 18.9778 -5.8423 -2.0966 H 1 UNK 0.1994 102 H20 18.5469 -4.8467 -0.8327 H 1 UNK 0.1994 103 H21 19.8660 -5.8532 -0.6876 H 1 UNK 0.1994 104 H22 8.7559 1.2258 -4.1258 H 1 UNK 0.1994 105 H23 8.0757 0.7758 -2.6735 H 1 UNK 0.1994 106 H24 7.7666 -0.1119 -4.0486 H 1 UNK 0.1994 107 H25 3.8008 -3.5181 -4.0821 H 1 UNK 0.1994 108 H26 3.3791 -5.0031 -3.4566 H 1 UNK 0.1994 109 H27 4.1817 -3.8962 -2.5053 H 1 UNK 0.1994 110 H28 18.7311 2.2012 1.7403 H 1 UNK 0.0594 111 H29 22.0674 4.1999 -0.6079 H 1 UNK 0.0594 112 H30 18.1381 5.1292 1.1916 H 1 UNK 0.0290 113 H31 19.1378 4.5469 2.5137 H 1 UNK 0.0290 114 H32 23.9728 5.0772 0.6832 H 1 UNK 0.0290 115 H33 23.1261 4.6756 2.1624 H 1 UNK 0.0290 116 H34 16.2505 3.7733 2.1459 H 1 UNK 0.0296 117 H35 21.2553 6.1489 1.4479 H 1 UNK 0.0296 118 H36 15.6749 1.3586 -1.2870 H 1 UNK 0.0596 119 H37 23.3977 -0.0405 0.4467 H 1 UNK 0.0596 120 H38 11.9346 0.3286 1.1068 H 1 UNK 0.0595 121 H39 17.4558 5.8539 3.9820 H 1 UNK 0.0232 122 H40 15.7795 5.3607 3.9791 H 1 UNK 0.0232 123 H41 16.4473 6.1942 2.5963 H 1 UNK 0.0232 124 H42 18.1430 3.4850 4.4846 H 1 UNK 0.0232 125 H43 17.6187 2.1845 3.4421 H 1 UNK 0.0232 126 H44 16.4658 2.9951 4.4750 H 1 UNK 0.0232 127 H45 13.9956 3.1650 -1.3598 H 1 UNK 0.0340 128 H46 15.5997 3.8293 -1.1161 H 1 UNK 0.0340 129 H47 23.1365 6.9125 -0.7907 H 1 UNK 0.0232 130 H48 21.6115 7.6907 -0.4416 H 1 UNK 0.0232 131 H49 21.6410 6.0298 -0.9834 H 1 UNK 0.0232 132 H50 23.9661 7.4941 1.5109 H 1 UNK 0.0232 133 H51 23.0395 7.0279 2.9170 H 1 UNK 0.0232 134 H52 22.4431 8.2793 1.8533 H 1 UNK 0.0232 135 H53 13.3599 -1.9412 -0.2629 H 1 UNK 0.0303 136 H54 12.0355 -2.2232 0.8430 H 1 UNK 0.0303 137 H55 24.7075 -0.5301 -1.6104 H 1 UNK 0.0340 138 H56 25.0251 1.0467 -0.9081 H 1 UNK 0.0340 139 H57 19.7119 -1.7132 -1.7216 H 1 UNK 0.0596 140 H58 8.2941 -0.1555 -1.0948 H 1 UNK 0.0596 141 H59 14.2369 -0.4233 1.7415 H 1 UNK 0.0463 142 H60 13.2456 -1.5017 2.6872 H 1 UNK 0.0463 143 H61 -5.0509 -4.3528 0.2560 H 1 UNK 0.0298 144 H62 -2.7280 -5.0773 -0.3847 H 1 UNK 0.0268 145 H63 -2.6805 -6.0385 1.0767 H 1 UNK 0.0268 146 H64 16.3511 -4.1688 0.3586 H 1 UNK 0.0621 147 H65 13.3433 3.6134 0.8375 H 1 UNK 0.0814 148 H66 14.9886 3.6375 1.4253 H 1 UNK 0.0814 149 H67 -3.2224 -3.8821 2.3378 H 1 UNK 0.0270 150 H68 -2.8643 -3.0392 0.8503 H 1 UNK 0.0270 151 H69 20.5288 -3.8298 0.2190 H 1 UNK 0.0340 152 H70 21.7874 -3.2128 -0.8263 H 1 UNK 0.0340 153 H71 5.7473 -3.1113 0.7831 H 1 UNK 0.0621 154 H72 8.3900 -2.1157 -2.8676 H 1 UNK 0.0340 155 H73 10.0317 -2.2821 -2.2870 H 1 UNK 0.0340 156 H74 23.2009 0.5190 -3.2555 H 1 UNK 0.0814 157 H75 23.5225 2.0862 -2.5513 H 1 UNK 0.0814 158 H76 -4.7556 -4.8369 2.6965 H 1 UNK 0.0265 159 H77 -4.8175 -6.5458 2.3146 H 1 UNK 0.0265 160 H78 16.4925 -4.2977 2.6611 H 1 UNK 0.0614 161 H79 1.7355 -2.2889 -0.5565 H 1 UNK 0.0596 162 H80 -0.9133 -5.0212 1.9611 H 1 UNK 0.0358 163 H81 -0.9684 -3.3609 2.5724 H 1 UNK 0.0358 164 H82 7.2853 -4.6110 -0.4888 H 1 UNK 0.0614 165 H83 -4.6168 -7.3343 -0.0124 H 1 UNK 0.0232 166 H84 -4.6839 -6.2006 -1.3403 H 1 UNK 0.0232 167 H85 -6.1070 -6.4952 -0.3702 H 1 UNK 0.0232 168 H86 19.6359 -3.5985 -2.5426 H 1 UNK 0.0814 169 H87 21.0200 -4.6549 -2.3896 H 1 UNK 0.0814 170 H88 0.6910 -4.4424 -1.6357 H 1 UNK 0.0340 171 H89 2.2987 -5.1003 -1.4239 H 1 UNK 0.0340 172 H90 10.3740 0.1602 -2.7432 H 1 UNK 0.0814 173 H91 10.0487 -0.7716 -4.1860 H 1 UNK 0.0814 174 H92 -7.0151 -4.5500 1.7530 H 1 UNK 0.0230 175 H93 -7.0288 -5.7355 3.0365 H 1 UNK 0.0230 176 H94 -7.0729 -6.2534 1.3683 H 1 UNK 0.0230 177 H95 18.4685 -2.0443 2.7419 H 1 UNK 0.0255 178 H96 17.9003 -2.9614 4.1163 H 1 UNK 0.0255 179 H97 16.7896 -1.9553 3.2178 H 1 UNK 0.0255 180 H98 4.4691 -5.6623 -0.2266 H 1 UNK 0.0255 181 H99 5.6462 -5.5829 1.0623 H 1 UNK 0.0255 182 H100 5.9143 -6.6414 -0.3018 H 1 UNK 0.0255 183 H101 1.4757 -3.5796 -3.5787 H 1 UNK 0.0814 184 H102 2.3185 -2.4186 -2.5799 H 1 UNK 0.0814 @BOND 1 36 1 2 2 38 2 2 3 40 3 2 4 49 4 2 5 52 5 2 6 58 6 2 7 64 8 2 8 68 10 2 9 70 11 2 10 75 12 2 11 77 13 2 12 14 31 1 13 36 14 am 14 15 30 1 15 40 15 am 16 38 16 am 17 16 39 1 18 17 37 1 19 49 17 am 20 58 18 am 21 50 19 1 22 19 52 am 23 53 20 1 24 20 68 am 25 70 21 am 26 56 22 1 27 22 64 am 28 75 23 am 29 24 77 am 30 57 25 1 31 63 26 1 32 73 27 1 33 76 28 1 34 81 29 1 35 30 32 1 36 30 36 1 37 31 33 1 38 31 38 1 39 32 34 1 40 33 35 1 41 34 42 1 42 34 43 1 43 35 45 1 44 35 46 1 45 37 40 1 46 37 44 1 47 39 48 1 48 52 39 1 49 18 41 1 50 41 47 1 51 41 49 1 52 44 57 1 53 47 53 1 54 48 63 1 55 50 60 1 56 64 50 1 57 21 51 1 58 51 58 1 59 51 62 1 60 55 54 1 61 54 65 1 62 54 72 1 63 59 55 1 64 56 66 1 65 68 56 1 66 69 59 1 67 60 73 1 68 23 61 1 69 61 70 1 70 61 71 1 71 62 76 1 72 65 78 1 73 66 7 1 74 66 79 1 75 67 24 1 76 74 67 1 77 67 75 1 78 77 69 1 79 71 9 1 80 71 80 1 81 74 81 1 82 7 82 1 83 9 83 1 84 14 84 1 85 15 85 1 86 16 86 1 87 17 87 1 88 18 88 1 89 19 89 1 90 20 90 1 91 21 91 1 92 22 92 1 93 23 93 1 94 24 94 1 95 25 95 1 96 25 96 1 97 25 97 1 98 26 98 1 99 26 99 1 100 26 100 1 101 27 101 1 102 27 102 1 103 27 103 1 104 28 104 1 105 28 105 1 106 28 106 1 107 29 107 1 108 29 108 1 109 29 109 1 110 30 110 1 111 31 111 1 112 32 112 1 113 32 113 1 114 33 114 1 115 33 115 1 116 34 116 1 117 35 117 1 118 37 118 1 119 39 119 1 120 41 120 1 121 42 121 1 122 42 122 1 123 42 123 1 124 43 124 1 125 43 125 1 126 43 126 1 127 44 127 1 128 44 128 1 129 45 129 1 130 45 130 1 131 45 131 1 132 46 132 1 133 46 133 1 134 46 134 1 135 47 135 1 136 47 136 1 137 48 137 1 138 48 138 1 139 50 139 1 140 51 140 1 141 53 141 1 142 53 142 1 143 54 143 1 144 55 144 1 145 55 145 1 146 56 146 1 147 57 147 1 148 57 148 1 149 59 149 1 150 59 150 1 151 60 151 1 152 60 152 1 153 61 153 1 154 62 154 1 155 62 155 1 156 63 156 1 157 63 157 1 158 65 158 1 159 65 159 1 160 66 160 1 161 67 161 1 162 69 162 1 163 69 163 1 164 71 164 1 165 72 165 1 166 72 166 1 167 72 167 1 168 73 168 1 169 73 169 1 170 74 170 1 171 74 171 1 172 76 172 1 173 76 173 1 174 78 174 1 175 78 175 1 176 78 176 1 177 79 177 1 178 79 178 1 179 79 179 1 180 80 180 1 181 80 181 1 182 80 182 1 183 81 183 1 184 81 184 1