@MOLECULE FDBD00177 182 187 0 0 0 SMALL USER_CHARGES @ATOM 1 S 5.2836 5.2631 -0.0981 S.2 1 UNK -0.0798 2 S1 0.6022 5.2399 -1.4754 S.2 1 UNK -0.0734 3 S2 -5.2773 -0.7405 -0.0537 S.3 1 UNK -0.2145 4 O 20.7044 0.0300 -0.2676 O.3 1 UNK -0.3377 5 O1 18.9011 -1.3686 -1.9091 O.3 1 UNK -0.3405 6 O2 23.0317 -0.2764 -0.0482 O.3 1 UNK -0.3404 7 O3 17.9442 -0.8263 0.1884 O.3 1 UNK -0.3369 8 O4 21.3465 -3.4847 0.4511 O.3 1 UNK -0.3864 9 O5 22.0797 -3.2024 -2.5713 O.3 1 UNK -0.3865 10 O6 23.5558 3.8307 0.5198 O.3 1 UNK -0.4417 11 O7 20.9428 2.6907 0.5523 O.3 1 UNK -0.3830 12 O8 25.7170 1.9396 1.1813 O.3 1 UNK -0.3854 13 O9 21.0770 -1.8329 -4.7964 O.3 1 UNK -0.3924 14 O10 26.4352 -0.7698 1.1556 O.3 1 UNK -0.3924 15 O11 16.7915 1.5854 -0.5948 O.2 1 UNK -0.2737 16 O12 24.7042 4.0180 2.4619 O.2 1 UNK -0.2267 17 O13 15.0507 5.2944 -1.0407 O.3 1 UNK -0.3892 18 O14 13.9430 -2.1279 1.4192 O.2 1 UNK -0.2685 19 O15 12.5123 5.1868 -0.1796 O.2 1 UNK -0.2754 20 O16 8.8485 4.3535 -2.3551 O.3 1 UNK -0.3897 21 O17 9.0971 1.9119 -0.1213 O.2 1 UNK -0.2737 22 O18 8.7945 -6.6421 2.8224 O.2 1 UNK -0.2758 23 O19 7.3334 -8.5049 0.7532 O.2 1 UNK -0.2696 24 O20 -1.6374 2.2127 1.5998 O.2 1 UNK -0.2685 25 N 14.2648 -0.4666 -0.0674 N.am 1 UNK -0.2963 26 N1 16.4924 -3.2411 1.0672 N.ar 1 UNK -0.3461 27 N2 15.1531 2.1067 0.8756 N.am 1 UNK -0.3086 28 N3 15.6269 -4.6309 -0.3256 N.ar 1 UNK -0.2439 29 N4 24.5677 5.7487 1.0090 N.am 1 UNK -0.2950 30 N5 11.2067 3.4233 -0.7203 N.am 1 UNK -0.3016 31 N6 11.4963 -2.8245 0.4062 N.ar 1 UNK -0.2217 32 N7 9.6059 -2.3104 -0.8743 N.ar 1 UNK -0.2119 33 N8 8.3708 -4.6835 -0.3637 N.4 1 UNK 0.2394 34 N9 9.4523 -0.2987 -2.0419 N.pl3 1 UNK -0.3428 35 N10 7.9267 3.5660 0.8889 N.am 1 UNK -0.3133 36 N11 10.7988 -6.7612 1.8018 N.am 1 UNK -0.3291 37 N12 6.5636 -5.3383 1.5336 N.4 1 UNK 0.2312 38 N13 5.2804 -7.9505 1.4919 N.am 1 UNK -0.3245 39 N14 3.5293 3.8392 1.0207 N.ar 1 UNK -0.2419 40 N15 0.5352 3.6305 0.4795 N.ar 1 UNK -0.2329 41 N16 -3.0990 3.0065 0.0766 N.am 1 UNK -0.3101 42 C 20.3294 -1.3014 0.1120 C.3 1 UNK 0.1406 43 C1 21.3134 -2.3613 -0.4321 C.3 1 UNK 0.1144 44 C2 20.9037 -2.8366 -1.8439 C.3 1 UNK 0.1119 45 C3 18.9414 -1.5984 -0.4882 C.3 1 UNK 0.1891 46 C4 21.8892 0.4545 0.4167 C.3 1 UNK 0.1896 47 C5 20.1445 -1.6951 -2.5561 C.3 1 UNK 0.1130 48 C6 22.0932 1.9547 0.1284 C.3 1 UNK 0.1452 49 C7 23.3388 2.4576 0.8802 C.3 1 UNK 0.1632 50 C8 24.5392 1.5847 0.4513 C.3 1 UNK 0.1230 51 C9 24.2062 0.0946 0.6851 C.3 1 UNK 0.1141 52 C10 19.8794 -2.0236 -4.0379 C.3 1 UNK 0.0730 53 C11 16.6365 -1.1196 -0.3201 C.3 1 UNK 0.1296 54 C12 25.3722 -0.7870 0.1990 C.3 1 UNK 0.0731 55 C13 15.6155 -0.2171 0.4052 C.3 1 UNK 0.1317 56 C14 16.2971 -2.5897 -0.0913 C.ar 1 UNK 0.0669 57 C15 15.9134 1.2395 0.1804 C.2 1 UNK 0.2366 58 C16 24.3066 4.4912 1.4085 C.2 1 UNK 0.3981 59 C17 15.7450 -3.4775 -1.0123 C.ar 1 UNK 0.0510 60 C18 15.3355 3.5308 0.6599 C.3 1 UNK 0.0470 61 C19 14.9512 3.8885 -0.7929 C.3 1 UNK 0.0840 62 C20 13.5211 -1.4311 0.5099 C.2 1 UNK 0.2635 63 C21 16.0718 -4.5131 0.9425 C.ar 1 UNK 0.0936 64 C22 13.5727 3.3140 -1.1891 C.3 1 UNK 0.0603 65 C23 14.4828 4.3089 1.6797 C.3 1 UNK -0.0442 66 C24 12.1114 -1.6857 0.0271 C.ar 1 UNK 0.1337 67 C25 13.4641 3.2144 -2.7219 C.3 1 UNK -0.0516 68 C26 12.3877 4.0669 -0.6495 C.2 1 UNK 0.2190 69 C27 11.4277 -0.7848 -0.7982 C.ar 1 UNK 0.0195 70 C28 10.0156 4.0889 -0.2249 C.3 1 UNK 0.1251 71 C29 10.2844 -3.1621 -0.0787 C.ar 1 UNK 0.1803 72 C30 10.1504 -1.1335 -1.2428 C.ar 1 UNK 0.1235 73 C31 9.4854 5.0681 -1.2919 C.3 1 UNK 0.0792 74 C32 12.0353 0.5528 -1.2118 C.3 1 UNK -0.0343 75 C33 9.6868 -4.5206 0.2722 C.3 1 UNK 0.0469 76 C34 8.9702 3.0872 0.1841 C.2 1 UNK 0.2359 77 C35 9.5775 -4.6603 1.8033 C.3 1 UNK 0.0738 78 C36 8.5008 6.0701 -0.6610 C.3 1 UNK -0.0367 79 C37 7.9761 -6.0995 -0.3442 C.3 1 UNK 0.0198 80 C38 6.8888 2.6458 1.3170 C.3 1 UNK 0.0175 81 C39 9.6884 -6.1073 2.1876 C.2 1 UNK 0.2163 82 C40 6.6328 -6.2652 0.3951 C.3 1 UNK 0.0933 83 C41 5.7962 3.4147 2.0827 C.3 1 UNK 0.0116 84 C42 6.4522 -7.6722 0.8930 C.2 1 UNK 0.2639 85 C43 4.8554 4.0898 1.0901 C.ar 1 UNK 0.0805 86 C44 2.8695 4.5305 0.0609 C.ar 1 UNK 0.1033 87 C45 3.7171 5.3808 -0.6509 C.ar 1 UNK 0.0054 88 C46 1.4188 4.3951 -0.1987 C.ar 1 UNK 0.1278 89 C47 -0.7350 3.6946 0.0147 C.ar 1 UNK 0.1332 90 C48 -0.8635 4.5531 -1.0785 C.ar 1 UNK 0.0082 91 C49 -1.8724 2.9107 0.6266 C.2 1 UNK 0.2629 92 C50 -4.1916 2.2491 0.6581 C.3 1 UNK 0.0127 93 C51 -5.2469 1.9652 -0.4266 C.3 1 UNK -0.0291 94 C52 -6.1807 0.8344 0.0449 C.3 1 UNK -0.0140 95 C53 -5.2697 -0.9327 -1.8615 C.3 1 UNK -0.0270 96 C54 -6.6645 -1.8514 0.3221 C.3 1 UNK -0.0270 97 H 21.6034 -3.1905 1.3390 H 1 UNK 0.2100 98 H1 22.5382 -3.9191 -2.1055 H 1 UNK 0.2100 99 H2 20.1607 2.3706 0.0762 H 1 UNK 0.2102 100 H3 25.9209 2.8759 1.0306 H 1 UNK 0.2101 101 H4 20.9060 -2.0406 -5.7283 H 1 UNK 0.2095 102 H5 27.1634 -1.3275 0.8399 H 1 UNK 0.2095 103 H6 15.9301 5.6077 -0.7772 H 1 UNK 0.2099 104 H7 9.4771 3.7259 -2.7449 H 1 UNK 0.2099 105 H8 13.8938 0.0670 -0.8069 H 1 UNK 0.1499 106 H9 16.8828 -2.8486 1.8813 H 1 UNK 0.1666 107 H10 14.4842 1.7802 1.5199 H 1 UNK 0.1491 108 H11 24.2190 6.0740 0.1477 H 1 UNK 0.1482 109 H12 25.1075 6.3439 1.5779 H 1 UNK 0.1482 110 H13 11.1522 2.5172 -1.1014 H 1 UNK 0.1495 111 H14 7.6791 -4.1328 0.1450 H 1 UNK 0.2023 112 H15 8.4238 -4.3635 -1.3307 H 1 UNK 0.2023 113 H16 8.5525 -0.5513 -2.3513 H 1 UNK 0.1437 114 H17 9.8431 0.5626 -2.3152 H 1 UNK 0.1437 115 H18 7.8690 4.5236 1.1099 H 1 UNK 0.1487 116 H19 10.9152 -7.7115 2.0312 H 1 UNK 0.1449 117 H20 11.4951 -6.2895 1.2900 H 1 UNK 0.1449 118 H21 6.6856 -4.3817 1.2012 H 1 UNK 0.2004 119 H22 7.3019 -5.5632 2.2005 H 1 UNK 0.2004 120 H23 5.6553 -5.4267 1.9892 H 1 UNK 0.2004 121 H24 5.1070 -8.8559 1.8375 H 1 UNK 0.1451 122 H25 4.5961 -7.2488 1.5847 H 1 UNK 0.1451 123 H26 -3.2514 3.5816 -0.7078 H 1 UNK 0.1490 124 H27 20.3320 -1.3541 1.1807 H 1 UNK 0.0675 125 H28 22.2824 -1.9118 -0.4941 H 1 UNK 0.0648 126 H29 20.2608 -3.6898 -1.7837 H 1 UNK 0.0647 127 H30 18.7362 -2.6384 -0.3429 H 1 UNK 0.0938 128 H31 21.7808 0.2770 1.4663 H 1 UNK 0.0938 129 H32 20.7860 -0.8408 -2.4958 H 1 UNK 0.0647 130 H33 22.2313 2.0975 -0.9230 H 1 UNK 0.0682 131 H34 23.2148 2.3904 1.9409 H 1 UNK 0.0790 132 H35 24.7265 1.7525 -0.5887 H 1 UNK 0.0658 133 H36 24.0422 -0.0484 1.7327 H 1 UNK 0.0647 134 H37 19.5616 -3.0416 -4.1251 H 1 UNK 0.0584 135 H38 19.1156 -1.3750 -4.4132 H 1 UNK 0.0584 136 H39 16.6057 -0.9315 -1.3730 H 1 UNK 0.0686 137 H40 25.0268 -1.7918 0.0722 H 1 UNK 0.0584 138 H41 25.7342 -0.4053 -0.7328 H 1 UNK 0.0584 139 H42 15.6930 -0.4511 1.4464 H 1 UNK 0.0625 140 H43 15.4861 -3.2940 -1.9943 H 1 UNK 0.0848 141 H44 16.3609 3.8006 0.8034 H 1 UNK 0.0521 142 H45 15.6679 3.4151 -1.4309 H 1 UNK 0.0619 143 H46 16.0865 -5.2473 1.6676 H 1 UNK 0.1027 144 H47 13.5322 2.3466 -0.7337 H 1 UNK 0.0417 145 H48 13.4519 4.0523 1.5522 H 1 UNK 0.0248 146 H49 14.6108 5.3597 1.5237 H 1 UNK 0.0248 147 H50 14.7934 4.0552 2.6717 H 1 UNK 0.0248 148 H51 13.5076 4.1954 -3.1470 H 1 UNK 0.0238 149 H52 12.5352 2.7528 -2.9844 H 1 UNK 0.0238 150 H53 14.2741 2.6259 -3.0994 H 1 UNK 0.0238 151 H54 10.2663 4.6514 0.6501 H 1 UNK 0.0621 152 H55 10.3157 5.6104 -1.6936 H 1 UNK 0.0614 153 H56 13.0104 0.6497 -0.7821 H 1 UNK 0.0279 154 H57 11.4118 1.3502 -0.8650 H 1 UNK 0.0279 155 H58 12.1096 0.5962 -2.2783 H 1 UNK 0.0279 156 H59 10.3291 -5.2921 -0.0981 H 1 UNK 0.0939 157 H60 8.6331 -4.2770 2.1291 H 1 UNK 0.0419 158 H61 10.3682 -4.1084 2.2672 H 1 UNK 0.0419 159 H62 7.6644 5.5406 -0.2548 H 1 UNK 0.0255 160 H63 8.1602 6.7548 -1.4094 H 1 UNK 0.0255 161 H64 8.9937 6.6111 0.1196 H 1 UNK 0.0255 162 H65 8.7292 -6.6699 0.1581 H 1 UNK 0.0875 163 H66 7.8671 -6.4465 -1.3505 H 1 UNK 0.0875 164 H67 7.3151 1.9019 1.9572 H 1 UNK 0.0466 165 H68 6.4558 2.1762 0.4586 H 1 UNK 0.0466 166 H69 5.8506 -6.0454 -0.3011 H 1 UNK 0.1003 167 H70 6.2520 4.1577 2.7033 H 1 UNK 0.0349 168 H71 5.2408 2.7318 2.6910 H 1 UNK 0.0349 169 H72 3.4133 6.0004 -1.4182 H 1 UNK 0.0716 170 H73 -1.7490 4.7380 -1.5752 H 1 UNK 0.0717 171 H74 -4.6364 2.8141 1.4505 H 1 UNK 0.0462 172 H75 -3.8198 1.3245 1.0476 H 1 UNK 0.0462 173 H76 -4.7575 1.6692 -1.3309 H 1 UNK 0.0288 174 H77 -5.8216 2.8502 -0.6038 H 1 UNK 0.0288 175 H78 -6.4832 1.0141 1.0554 H 1 UNK 0.0369 176 H79 -7.0518 0.7963 -0.5753 H 1 UNK 0.0369 177 H80 -4.4903 -0.3314 -2.2808 H 1 UNK 0.0333 178 H81 -6.2134 -0.6202 -2.2574 H 1 UNK 0.0333 179 H82 -5.1010 -1.9596 -2.1103 H 1 UNK 0.0333 180 H83 -6.8288 -1.8718 1.3792 H 1 UNK 0.0333 181 H84 -6.4347 -2.8381 -0.0222 H 1 UNK 0.0333 182 H85 -7.5471 -1.4987 -0.1693 H 1 UNK 0.0333 @BOND 1 1 85 ar 2 87 1 ar 3 2 88 ar 4 90 2 ar 5 94 3 1 6 3 95 1 7 3 96 1 8 42 4 1 9 4 46 1 10 45 5 1 11 5 47 1 12 46 6 1 13 6 51 1 14 7 45 1 15 43 8 1 16 44 9 1 17 49 10 1 18 10 58 1 19 48 11 1 20 50 12 1 21 52 13 1 22 54 14 1 23 57 15 2 24 58 16 2 25 62 18 2 26 68 19 2 27 76 21 2 28 81 22 2 29 84 23 2 30 91 24 2 31 25 62 am 32 56 26 ar 33 26 63 ar 34 27 57 am 35 59 28 ar 36 28 63 ar 37 58 29 am 38 30 68 am 39 66 31 ar 40 31 71 ar 41 71 32 ar 42 72 32 ar 43 33 79 1 44 72 34 1 45 35 76 am 46 80 35 1 47 81 36 am 48 84 38 am 49 39 85 ar 50 86 39 ar 51 40 88 ar 52 89 40 ar 53 41 91 am 54 92 41 1 55 42 43 1 56 45 42 1 57 43 44 1 58 47 44 1 59 46 48 1 60 47 52 1 61 48 49 1 62 49 50 1 63 51 50 1 64 51 54 1 65 53 7 1 66 55 53 1 67 53 56 1 68 55 25 1 69 57 55 1 70 56 59 ar 71 60 27 1 72 61 60 1 73 60 65 1 74 61 17 1 75 64 61 1 76 62 66 1 77 64 67 1 78 68 64 1 79 66 69 ar 80 69 72 ar 81 69 74 1 82 70 30 1 83 70 73 1 84 76 70 1 85 73 20 1 86 73 78 1 87 75 33 1 88 71 75 1 89 75 77 1 90 77 81 1 91 83 80 1 92 82 37 1 93 79 82 1 94 82 84 1 95 85 83 1 96 86 87 ar 97 88 86 1 98 89 90 ar 99 91 89 1 100 93 92 1 101 93 94 1 102 8 97 1 103 9 98 1 104 11 99 1 105 12 100 1 106 13 101 1 107 14 102 1 108 17 103 1 109 20 104 1 110 25 105 1 111 26 106 1 112 27 107 1 113 29 108 1 114 29 109 1 115 30 110 1 116 33 111 1 117 33 112 1 118 34 113 1 119 34 114 1 120 35 115 1 121 36 116 1 122 36 117 1 123 37 118 1 124 37 119 1 125 37 120 1 126 38 121 1 127 38 122 1 128 41 123 1 129 42 124 1 130 43 125 1 131 44 126 1 132 45 127 1 133 46 128 1 134 47 129 1 135 48 130 1 136 49 131 1 137 50 132 1 138 51 133 1 139 52 134 1 140 52 135 1 141 53 136 1 142 54 137 1 143 54 138 1 144 55 139 1 145 59 140 1 146 60 141 1 147 61 142 1 148 63 143 1 149 64 144 1 150 65 145 1 151 65 146 1 152 65 147 1 153 67 148 1 154 67 149 1 155 67 150 1 156 70 151 1 157 73 152 1 158 74 153 1 159 74 154 1 160 74 155 1 161 75 156 1 162 77 157 1 163 77 158 1 164 78 159 1 165 78 160 1 166 78 161 1 167 79 162 1 168 79 163 1 169 80 164 1 170 80 165 1 171 82 166 1 172 83 167 1 173 83 168 1 174 87 169 1 175 90 170 1 176 92 171 1 177 92 172 1 178 93 173 1 179 93 174 1 180 94 175 1 181 94 176 1 182 95 177 1 183 95 178 1 184 95 179 1 185 96 180 1 186 96 181 1 187 96 182 1