@MOLECULE FDBD00004 195 200 0 0 0 SMALL USER_CHARGES @ATOM 1 C -4.8216 -4.6760 0.3386 C.ar 1 UNK -0.0176 2 C1 -4.4264 -3.3335 0.3449 C.ar 1 UNK -0.0179 3 C2 -5.8845 -5.0978 1.1407 C.ar 1 UNK -0.0540 4 C3 -5.0934 -2.4148 1.1593 C.ar 1 UNK -0.0540 5 C4 -6.5519 -4.1775 1.9529 C.ar 1 UNK -0.0612 6 C5 -6.1545 -2.8383 1.9638 C.ar 1 UNK -0.0612 7 C6 -4.1524 -5.5970 -0.4700 C.ar 1 UNK -0.0508 8 C7 -3.0884 -5.1753 -1.2710 C.ar 1 UNK -0.0445 9 C8 -3.3660 -2.9117 -0.4615 C.ar 1 UNK -0.0538 10 C9 -2.6964 -3.8334 -1.2691 C.ar 1 UNK -0.0579 11 C10 -1.2446 -6.8522 -1.3148 C.3 1 UNK 0.1033 12 N -0.9390 -8.1627 -1.8602 N.am 1 UNK -0.3039 13 C11 -2.3579 -6.1847 -2.1461 C.3 1 UNK -0.0006 14 N1 1.0217 -6.5360 -0.5497 N.am 1 UNK -0.3022 15 C12 0.0049 -6.0194 -1.2650 C.2 1 UNK 0.2343 16 C13 2.2536 -5.7779 -0.4451 C.3 1 UNK 0.1034 17 C14 3.4333 -6.6952 -0.2750 C.2 1 UNK 0.2343 18 O 3.2698 -7.8899 -0.0860 O.2 1 UNK -0.2738 19 C15 2.1439 -4.7666 0.7159 C.3 1 UNK -0.0007 20 C16 3.4305 -3.9546 0.8310 C.ar 1 UNK -0.0451 21 N2 4.6418 -6.1065 -0.3507 N.am 1 UNK -0.3022 22 C17 4.2343 -4.0841 1.9664 C.ar 1 UNK -0.0571 23 C18 3.8120 -3.0950 -0.2025 C.ar 1 UNK -0.0571 24 C19 5.0367 -2.4267 -0.1350 C.ar 1 UNK -0.0431 25 C20 5.4630 -3.4228 2.0296 C.ar 1 UNK -0.0431 26 C21 5.8737 -2.6130 0.9680 C.ar 1 UNK 0.0410 27 C22 5.8488 -6.8918 -0.1678 C.3 1 UNK 0.1034 28 C23 5.8683 -7.5214 1.2417 C.3 1 UNK 0.0008 29 C24 7.0445 -5.9970 -0.3406 C.2 1 UNK 0.2343 30 N3 8.2476 -6.5784 -0.1764 N.am 1 UNK -0.3006 31 C25 7.0419 -8.4875 1.3690 C.ar 1 UNK -0.0270 32 C26 8.0391 -8.2602 2.3199 C.ar 1 UNK -0.0556 33 C27 7.1392 -9.6016 0.5320 C.ar 1 UNK 0.0308 34 N4 8.2115 -10.4182 0.6032 N.ar 1 UNK -0.2630 35 C28 9.1427 -9.1147 2.3692 C.ar 1 UNK -0.0433 36 C29 9.2061 -10.1965 1.4878 C.ar 1 UNK 0.0276 37 C30 9.4478 -5.7657 -0.2379 C.3 1 UNK 0.1226 38 C31 10.6592 -6.6539 -0.2210 C.2 1 UNK 0.2362 39 O1 10.5394 -7.8679 -0.2754 O.2 1 UNK -0.2737 40 N5 11.8453 -6.0231 -0.1388 N.am 1 UNK -0.3021 41 C32 13.0611 -6.8134 -0.1111 C.3 1 UNK 0.1034 42 C33 13.1565 -7.6286 1.1923 C.3 1 UNK -0.0007 43 C34 14.2702 -5.9350 -0.2494 C.2 1 UNK 0.2343 44 N6 15.4366 -6.5681 -0.4763 N.am 1 UNK -0.3025 45 C35 13.5374 -9.0564 0.8257 C.ar 1 UNK -0.0449 46 O2 0.0634 -4.9466 -1.8450 O.2 1 UNK -0.2738 47 Cl 7.4397 -1.8346 1.0173 Cl 1 UNK -0.0835 48 O3 6.8995 -4.8149 -0.6080 O.2 1 UNK -0.2738 49 C36 9.4856 -4.8119 0.9742 C.3 1 UNK 0.0711 50 O4 9.4382 -5.5611 2.1922 O.3 1 UNK -0.3927 51 O5 14.1638 -4.7222 -0.1580 O.2 1 UNK -0.2738 52 C37 15.2157 -10.6805 0.1972 C.ar 1 UNK -0.0199 53 C38 14.2248 -11.6605 0.0962 C.ar 1 UNK 0.1169 54 C39 14.8729 -9.3783 0.5700 C.ar 1 UNK -0.0551 55 C40 12.8928 -11.3417 0.3707 C.ar 1 UNK -0.0199 56 C41 12.5481 -10.0398 0.7406 C.ar 1 UNK -0.0551 57 O6 14.5633 -12.9553 -0.2771 O.3 1 UNK -0.5068 58 C42 16.6443 -5.7781 -0.6244 C.3 1 UNK 0.0995 59 C43 17.8688 -6.6251 -0.4269 C.2 1 UNK 0.2339 60 O7 17.7714 -7.8150 -0.1705 O.2 1 UNK -0.2738 61 N7 19.0397 -5.9734 -0.5568 N.am 1 UNK -0.3025 62 C44 20.2916 -6.6949 -0.4177 C.3 1 UNK 0.0996 63 C45 20.4443 -7.6711 -1.6019 C.3 1 UNK -0.0236 64 C46 21.4175 -5.6990 -0.4428 C.2 1 UNK 0.2340 65 N8 22.6565 -6.1867 -0.6449 N.am 1 UNK -0.3025 66 C47 23.7679 -5.2591 -0.7277 C.3 1 UNK 0.0997 67 C48 25.0594 -6.0104 -0.5458 C.2 1 UNK 0.2365 68 O8 25.7576 -6.2572 -1.5165 O.2 1 UNK -0.2735 69 N9 25.3967 -6.3769 0.7092 N.am 1 UNK -0.2884 70 O9 25.4689 -8.9239 -0.0267 O.2 1 UNK -0.2738 71 C49 26.5029 -8.5279 0.4884 C.2 1 UNK 0.2342 72 C50 20.7585 -9.0864 -1.0805 C.3 1 UNK -0.0446 73 C51 16.6792 -5.1338 -2.0234 C.3 1 UNK -0.0246 74 C52 16.8355 -3.6084 -1.8796 C.3 1 UNK -0.0352 75 C53 18.2383 -3.2650 -1.3428 C.3 1 UNK 0.0131 76 N10 18.1867 -1.9969 -0.6389 N.am 1 UNK -0.2996 77 C54 19.3294 -1.3205 -0.4059 C.2 1 UNK 0.2971 78 O10 19.3040 -0.2549 0.1876 O.2 1 UNK -0.2531 79 N11 20.4971 -1.8324 -0.8367 N.am 1 UNK -0.3134 80 O11 21.1819 -4.5105 -0.2918 O.2 1 UNK -0.2738 81 C55 23.7057 -4.4831 -2.0601 C.3 1 UNK -0.0231 82 C56 24.8432 -3.4449 -2.1427 C.3 1 UNK -0.0201 83 C57 24.7518 -2.4299 -0.9849 C.3 1 UNK 0.0646 84 N12 25.2088 -3.0269 0.2584 N.pl3 1 UNK -0.2787 85 C58 26.4459 -3.3970 0.4279 C.cat 1 UNK 0.3410 86 N13 27.3028 -3.2592 -0.4791 N.pl3 1 UNK -0.2919 87 N14 26.8002 -3.9246 1.5612 N.pl3 1 UNK -0.2919 88 C59 26.6249 -7.1030 0.9524 C.3 1 UNK 0.1023 89 C60 24.5440 -6.0445 1.8304 C.3 1 UNK 0.0156 90 C61 26.7160 -7.0706 2.4907 C.3 1 UNK -0.0243 91 C62 25.3588 -6.5663 3.0300 C.3 1 UNK -0.0350 92 N15 27.5887 -9.3022 0.6773 N.am 1 UNK -0.3027 93 C63 27.5489 -10.6927 0.2607 C.3 1 UNK 0.0964 94 C64 28.9416 -11.2402 0.1247 C.2 1 UNK 0.2306 95 C65 26.7529 -11.5276 1.2818 C.3 1 UNK -0.0381 96 O12 29.9046 -10.5789 0.4772 O.2 1 UNK -0.2740 97 N16 29.0585 -12.4734 -0.3997 N.am 1 UNK -0.3278 98 C66 22.1567 -9.1096 -0.4345 C.3 1 UNK -0.0626 99 C67 20.7299 -10.0759 -2.2594 C.3 1 UNK -0.0626 100 C68 -1.7499 -9.2044 -1.5831 C.2 1 UNK 0.2105 101 O13 -1.5383 -10.3237 -2.0201 O.2 1 UNK -0.2761 102 C69 -2.9527 -8.9809 -0.7081 C.3 1 UNK 0.0122 103 H -6.1764 -6.0876 1.1334 H 1 UNK 0.0624 104 H1 -4.8027 -1.4246 1.1667 H 1 UNK 0.0624 105 H2 -7.3385 -4.4871 2.5448 H 1 UNK 0.0618 106 H3 -6.6456 -2.1603 2.5673 H 1 UNK 0.0618 107 H4 -4.4432 -6.5871 -0.4759 H 1 UNK 0.0626 108 H5 -3.0782 -1.9207 -0.4602 H 1 UNK 0.0624 109 H6 -1.9123 -3.5240 -1.8644 H 1 UNK 0.0620 110 H7 -1.6080 -6.9485 -0.3130 H 1 UNK 0.0598 111 H8 -0.1452 -8.2901 -2.4285 H 1 UNK 0.1495 112 H9 -3.0466 -6.9290 -2.4875 H 1 UNK 0.0336 113 H10 -1.9307 -5.6888 -2.9926 H 1 UNK 0.0336 114 H11 0.9309 -7.4105 -0.1067 H 1 UNK 0.1495 115 H12 2.4093 -5.2319 -1.3520 H 1 UNK 0.0598 116 H13 1.9769 -5.2957 1.6308 H 1 UNK 0.0336 117 H14 1.3277 -4.1019 0.5239 H 1 UNK 0.0336 118 H15 4.7070 -5.1408 -0.5306 H 1 UNK 0.1495 119 H16 3.9205 -4.6677 2.7576 H 1 UNK 0.0621 120 H17 3.1902 -2.9542 -1.0140 H 1 UNK 0.0621 121 H18 5.3232 -1.7956 -0.8996 H 1 UNK 0.0632 122 H19 6.0666 -3.5323 2.8595 H 1 UNK 0.0632 123 H20 5.8742 -7.6780 -0.8932 H 1 UNK 0.0598 124 H21 4.9537 -8.0524 1.4046 H 1 UNK 0.0336 125 H22 5.9737 -6.7449 1.9703 H 1 UNK 0.0336 126 H23 8.3124 -7.5476 -0.0158 H 1 UNK 0.1496 127 H24 7.9614 -7.4697 2.9788 H 1 UNK 0.0621 128 H25 6.3865 -9.8016 -0.1451 H 1 UNK 0.0832 129 H26 9.9019 -8.9489 3.0483 H 1 UNK 0.0633 130 H27 10.0197 -10.8309 1.5133 H 1 UNK 0.0829 131 H28 9.4439 -5.1919 -1.1410 H 1 UNK 0.0618 132 H29 11.8870 -5.0403 -0.0981 H 1 UNK 0.1495 133 H30 13.0281 -7.4904 -0.9391 H 1 UNK 0.0598 134 H31 12.2119 -7.6222 1.6949 H 1 UNK 0.0336 135 H32 13.8904 -7.2033 1.8445 H 1 UNK 0.0336 136 H33 15.4693 -7.5500 -0.5406 H 1 UNK 0.1495 137 H34 8.6442 -4.1523 0.9317 H 1 UNK 0.0580 138 H35 10.3937 -4.2466 0.9463 H 1 UNK 0.0580 139 H36 8.6167 -6.0760 2.2233 H 1 UNK 0.2095 140 H37 16.1997 -10.9183 -0.0033 H 1 UNK 0.0654 141 H38 15.6046 -8.6557 0.6563 H 1 UNK 0.0621 142 H39 12.1633 -12.0683 0.3002 H 1 UNK 0.0654 143 H40 11.5654 -9.8046 0.9505 H 1 UNK 0.0621 144 H41 15.4562 -13.1714 -0.4617 H 1 UNK 0.2921 145 H42 16.6383 -5.0128 0.1234 H 1 UNK 0.0594 146 H43 19.0469 -5.0073 -0.7462 H 1 UNK 0.1495 147 H44 20.3067 -7.2441 0.5005 H 1 UNK 0.0594 148 H45 21.2427 -7.3406 -2.2330 H 1 UNK 0.0290 149 H46 19.5298 -7.6961 -2.1568 H 1 UNK 0.0290 150 H47 22.8050 -7.1558 -0.7348 H 1 UNK 0.1495 151 H48 23.7093 -4.5324 0.0555 H 1 UNK 0.0594 152 H49 20.0277 -9.3645 -0.3501 H 1 UNK 0.0296 153 H50 15.7680 -5.3523 -2.5400 H 1 UNK 0.0288 154 H51 17.5054 -5.5273 -2.5779 H 1 UNK 0.0288 155 H52 16.0967 -3.2401 -1.1988 H 1 UNK 0.0281 156 H53 16.7079 -3.1526 -2.8392 H 1 UNK 0.0281 157 H54 18.9255 -3.1923 -2.1598 H 1 UNK 0.0462 158 H55 18.5631 -4.0334 -0.6727 H 1 UNK 0.0462 159 H56 17.3240 -1.6335 -0.3340 H 1 UNK 0.1502 160 H57 20.5108 -2.6928 -1.3150 H 1 UNK 0.1465 161 H58 21.3376 -1.3465 -0.6735 H 1 UNK 0.1465 162 H59 22.7646 -3.9786 -2.1286 H 1 UNK 0.0289 163 H60 23.8157 -5.1773 -2.8668 H 1 UNK 0.0289 164 H61 24.7720 -2.9214 -3.0732 H 1 UNK 0.0296 165 H62 25.7790 -3.9588 -2.0718 H 1 UNK 0.0296 166 H63 23.7349 -2.1171 -0.8714 H 1 UNK 0.0655 167 H64 25.3750 -1.5906 -1.2131 H 1 UNK 0.0655 168 H65 24.5657 -3.1551 0.9927 H 1 UNK 0.2578 169 H66 27.0464 -2.8608 -1.3421 H 1 UNK 0.2545 170 H67 28.2312 -3.5496 -0.3274 H 1 UNK 0.2545 171 H68 26.1372 -4.0379 2.2801 H 1 UNK 0.2545 172 H69 27.7317 -4.2111 1.7010 H 1 UNK 0.2545 173 H70 27.4716 -6.6896 0.4453 H 1 UNK 0.0597 174 H71 23.5989 -6.5410 1.7588 H 1 UNK 0.0465 175 H72 24.3073 -5.0030 1.8942 H 1 UNK 0.0465 176 H73 27.4986 -6.4077 2.7957 H 1 UNK 0.0288 177 H74 26.9333 -8.0456 2.8743 H 1 UNK 0.0288 178 H75 24.8345 -7.3687 3.5055 H 1 UNK 0.0281 179 H76 25.5066 -5.7886 3.7499 H 1 UNK 0.0281 180 H77 28.3998 -8.9298 1.0929 H 1 UNK 0.1495 181 H78 27.0640 -10.7495 -0.6914 H 1 UNK 0.0592 182 H79 27.2326 -11.4751 2.2368 H 1 UNK 0.0252 183 H80 26.7149 -12.5465 0.9572 H 1 UNK 0.0252 184 H81 25.7583 -11.1411 1.3606 H 1 UNK 0.0252 185 H82 28.2536 -12.9714 -0.6707 H 1 UNK 0.1450 186 H83 29.9489 -12.8780 -0.5125 H 1 UNK 0.1450 187 H84 22.8904 -8.8319 -1.1621 H 1 UNK 0.0232 188 H85 22.3668 -10.0950 -0.0742 H 1 UNK 0.0232 189 H86 22.1841 -8.4181 0.3815 H 1 UNK 0.0232 190 H87 21.4636 -9.7892 -2.9836 H 1 UNK 0.0232 191 H88 19.7599 -10.0649 -2.7108 H 1 UNK 0.0232 192 H89 20.9464 -11.0614 -1.9032 H 1 UNK 0.0232 193 H90 -2.9923 -7.9535 -0.4119 H 1 UNK 0.0322 194 H91 -2.8812 -9.6003 0.1615 H 1 UNK 0.0322 195 H92 -3.8402 -9.2300 -1.2514 H 1 UNK 0.0322 @BOND 1 1 2 ar 2 1 3 ar 3 2 4 ar 4 3 5 ar 5 4 6 ar 6 5 6 ar 7 7 1 ar 8 8 7 ar 9 9 2 ar 10 8 10 ar 11 10 9 ar 12 11 12 1 13 11 13 1 14 13 8 1 15 15 11 1 16 14 15 am 17 16 14 1 18 16 19 1 19 17 16 1 20 17 18 2 21 19 20 1 22 21 17 am 23 20 22 ar 24 20 23 ar 25 23 24 ar 26 22 25 ar 27 24 26 ar 28 25 26 ar 29 27 21 1 30 27 28 1 31 29 27 1 32 30 29 am 33 28 31 1 34 31 32 ar 35 31 33 ar 36 33 34 ar 37 32 35 ar 38 34 36 ar 39 35 36 ar 40 37 30 1 41 37 49 1 42 38 37 1 43 38 39 2 44 40 38 am 45 41 40 1 46 41 42 1 47 43 41 1 48 44 43 am 49 42 45 1 50 15 46 2 51 26 47 1 52 29 48 2 53 49 50 1 54 43 51 2 55 52 53 ar 56 45 54 ar 57 54 52 ar 58 55 53 ar 59 45 56 ar 60 56 55 ar 61 53 57 1 62 58 44 1 63 58 73 1 64 59 58 1 65 59 60 2 66 61 59 am 67 62 61 1 68 62 63 1 69 64 62 1 70 65 64 am 71 66 65 1 72 66 81 1 73 67 66 1 74 67 68 2 75 69 67 am 76 71 70 2 77 63 72 1 78 72 99 1 79 73 74 1 80 74 75 1 81 75 76 1 82 76 77 am 83 77 78 2 84 77 79 am 85 64 80 2 86 81 82 1 87 82 83 1 88 83 84 1 89 84 85 1 90 85 86 2 91 85 87 1 92 88 69 1 93 88 71 1 94 69 89 1 95 88 90 1 96 89 91 1 97 91 90 1 98 71 92 am 99 92 93 1 100 93 95 1 101 93 94 1 102 94 96 2 103 94 97 am 104 72 98 1 105 12 100 am 106 100 101 2 107 100 102 1 108 3 103 1 109 4 104 1 110 5 105 1 111 6 106 1 112 7 107 1 113 9 108 1 114 10 109 1 115 11 110 1 116 12 111 1 117 13 112 1 118 13 113 1 119 14 114 1 120 16 115 1 121 19 116 1 122 19 117 1 123 21 118 1 124 22 119 1 125 23 120 1 126 24 121 1 127 25 122 1 128 27 123 1 129 28 124 1 130 28 125 1 131 30 126 1 132 32 127 1 133 33 128 1 134 35 129 1 135 36 130 1 136 37 131 1 137 40 132 1 138 41 133 1 139 42 134 1 140 42 135 1 141 44 136 1 142 49 137 1 143 49 138 1 144 50 139 1 145 52 140 1 146 54 141 1 147 55 142 1 148 56 143 1 149 57 144 1 150 58 145 1 151 61 146 1 152 62 147 1 153 63 148 1 154 63 149 1 155 65 150 1 156 66 151 1 157 72 152 1 158 73 153 1 159 73 154 1 160 74 155 1 161 74 156 1 162 75 157 1 163 75 158 1 164 76 159 1 165 79 160 1 166 79 161 1 167 81 162 1 168 81 163 1 169 82 164 1 170 82 165 1 171 83 166 1 172 83 167 1 173 84 168 1 174 86 169 1 175 86 170 1 176 87 171 1 177 87 172 1 178 88 173 1 179 89 174 1 180 89 175 1 181 90 176 1 182 90 177 1 183 91 178 1 184 91 179 1 185 92 180 1 186 93 181 1 187 95 182 1 188 95 183 1 189 95 184 1 190 97 185 1 191 97 186 1 192 98 187 1 193 98 188 1 194 98 189 1 195 99 190 1 196 99 191 1 197 99 192 1 198 102 193 1 199 102 194 1 200 102 195 1