@MOLECULE FDBD00200 187 189 0 0 0 SMALL USER_CHARGES @ATOM 1 O 2.1250 -8.1094 1.0842 O.2 1 UNK -0.2737 2 O1 3.7364 15.9889 0.3237 O.2 1 UNK -0.2737 3 O2 6.6443 -6.4516 0.4280 O.2 1 UNK -0.2688 4 O3 6.1298 17.8450 -1.0811 O.2 1 UNK -0.2688 5 O4 1.3776 -5.4019 -1.3114 O.2 1 UNK -0.2695 6 O5 -0.7781 19.3657 -2.0598 O.2 1 UNK -0.2695 7 O6 6.0487 -2.4426 -2.7785 O.2 1 UNK -0.2734 8 O7 6.0330 22.7935 -2.5537 O.2 1 UNK -0.2734 9 O8 1.4021 -1.4113 -3.4753 O.2 1 UNK -0.2737 10 O9 -1.7206 -4.0761 -4.0757 O.3 1 UNK -0.3927 11 O10 2.8914 22.1008 -3.3251 O.2 1 UNK -0.2738 12 O11 2.9836 1.2060 0.1795 O.2 1 UNK -0.2756 13 O12 2.8252 27.1848 0.0475 O.2 1 UNK -0.2756 14 O13 10.4858 -5.7814 -1.3833 O.2 1 UNK -0.2527 15 O14 9.4517 17.7650 -2.1422 O.2 1 UNK -0.2527 16 N 5.8561 -6.1622 2.9924 N.pl3 1 UNK -0.2335 17 N1 5.2928 19.0755 3.3748 N.pl3 1 UNK -0.2335 18 N2 4.4794 -5.8020 0.4629 N.am 1 UNK -0.2962 19 N3 5.1469 19.0690 0.5412 N.am 1 UNK -0.2962 20 N4 5.9598 -6.8807 5.1437 N.2 1 UNK -0.1174 21 N5 4.7281 18.3162 5.4395 N.2 1 UNK -0.1174 22 N6 1.8372 -5.8864 1.3748 N.am 1 UNK -0.3078 23 N7 2.6332 17.9597 0.1481 N.am 1 UNK -0.3078 24 N8 7.8030 -6.2870 4.0796 N.pl3 1 UNK -0.2518 25 N9 6.4654 19.6563 5.1857 N.pl3 1 UNK -0.2518 26 N10 5.0532 -3.8096 -1.2548 N.am 1 UNK -0.2788 27 N11 -0.0921 -3.7387 -1.7582 N.am 1 UNK -0.2974 28 N12 5.2498 21.1977 -1.1365 N.am 1 UNK -0.2788 29 N13 1.1075 20.2662 -1.1943 N.am 1 UNK -0.2996 30 N14 -1.6031 -4.9005 0.3094 N.4 1 UNK 0.2285 31 N15 2.6904 -2.9643 -2.4517 N.am 1 UNK -0.3010 32 N16 -0.9169 17.2854 -0.4098 N.4 1 UNK 0.2285 33 N17 2.8841 22.6487 -1.1237 N.am 1 UNK -0.3011 34 N18 4.4429 -0.0620 -0.9966 N.am 1 UNK -0.3129 35 N19 3.1152 25.5463 -1.4562 N.am 1 UNK -0.3129 36 N20 4.4697 3.2393 1.7609 N.4 1 UNK 0.2211 37 N21 6.7506 27.1784 1.4009 N.4 1 UNK 0.2211 38 N22 8.3370 -5.2385 -1.1454 N.am 1 UNK -0.2743 39 N23 7.9711 19.3582 -2.6279 N.am 1 UNK -0.2743 40 N24 5.1879 8.3765 0.6992 N.4 1 UNK 0.2185 41 N25 6.2054 32.3942 0.9103 N.4 1 UNK 0.2185 42 N26 9.7379 -4.0393 -2.5554 N.am 1 UNK -0.3131 43 N27 8.5748 18.8848 -0.4300 N.am 1 UNK -0.3131 44 C 4.4179 -6.3391 2.8636 C.3 1 UNK 0.0988 45 C1 4.2332 18.3590 2.6812 C.3 1 UNK 0.0988 46 C2 4.0793 -6.8141 1.4302 C.3 1 UNK 0.1315 47 C3 4.7569 17.8931 1.3033 C.3 1 UNK 0.1315 48 C4 3.9073 -7.3782 3.8813 C.3 1 UNK 0.0154 49 C5 3.7766 17.1354 3.5007 C.3 1 UNK 0.0154 50 C6 4.5348 -7.0817 5.2543 C.3 1 UNK 0.1074 51 C7 3.5917 17.5618 4.9672 C.3 1 UNK 0.1074 52 C8 2.5916 -6.9985 1.2825 C.2 1 UNK 0.2368 53 C9 3.6625 17.1871 0.5463 C.2 1 UNK 0.2368 54 C10 6.5136 -6.4510 4.0803 C.cat 1 UNK 0.3625 55 C11 5.4736 18.9981 4.6638 C.cat 1 UNK 0.3625 56 C12 0.4007 -6.0024 1.2053 C.3 1 UNK 0.0631 57 C13 1.5330 17.3526 -0.5752 C.3 1 UNK 0.0631 58 C14 5.7596 -5.7016 0.0464 C.2 1 UNK 0.2601 59 C15 5.7919 18.9305 -0.6354 C.2 1 UNK 0.2601 60 C16 -0.1404 -4.7955 0.4129 C.3 1 UNK 0.0689 61 C17 0.2550 18.1679 -0.3064 C.3 1 UNK 0.0689 62 C18 6.0714 -4.6294 -0.9172 C.2 1 UNK 0.1100 63 C19 6.0648 20.1563 -1.4054 C.2 1 UNK 0.1100 64 C20 3.7863 -2.0271 -2.2898 C.3 1 UNK 0.1152 65 C21 0.4573 -4.6783 -0.9638 C.2 1 UNK 0.2633 66 C22 4.1597 23.3436 -1.2090 C.3 1 UNK 0.1152 67 C23 0.1496 19.3201 -1.2671 C.2 1 UNK 0.2633 68 C24 0.4361 -3.5447 -3.0964 C.3 1 UNK 0.1227 69 C25 1.0202 21.4125 -2.0822 C.3 1 UNK 0.0968 70 C26 3.5233 -1.1837 -1.0287 C.3 1 UNK 0.0385 71 C27 4.0335 24.6104 -2.0797 C.3 1 UNK 0.0385 72 C28 5.0734 -2.7810 -2.1278 C.2 1 UNK 0.2392 73 C29 5.2442 22.4232 -1.6988 C.2 1 UNK 0.2392 74 C30 4.5295 3.4589 0.3081 C.3 1 UNK -0.0158 75 C31 5.4389 27.4764 0.8077 C.3 1 UNK -0.0158 76 C32 1.5508 -2.5381 -3.0290 C.2 1 UNK 0.2362 77 C33 2.3539 22.0857 -2.2294 C.2 1 UNK 0.2337 78 C34 5.4653 4.6425 -0.0009 C.3 1 UNK -0.0045 79 C35 5.0672 2.1902 -0.3832 C.3 1 UNK 0.0667 80 C36 5.5329 28.7659 -0.0300 C.3 1 UNK -0.0045 81 C37 5.0174 26.3069 -0.1035 C.3 1 UNK 0.0667 82 C38 7.2871 -4.4512 -1.4470 C.2 1 UNK 0.0240 83 C39 7.0233 20.2729 -2.3338 C.2 1 UNK 0.0240 84 C40 -0.7055 -3.0704 -4.0167 C.3 1 UNK 0.0711 85 C41 -0.0244 22.4174 -1.5600 C.3 1 UNK -0.0381 86 C42 4.8513 5.9471 0.5404 C.3 1 UNK -0.0076 87 C43 4.0653 1.0690 -0.3705 C.2 1 UNK 0.2185 88 C44 5.8207 29.9671 0.8892 C.3 1 UNK -0.0076 89 C45 3.5645 26.3808 -0.4970 C.2 1 UNK 0.2185 90 C46 5.7859 7.1254 0.2115 C.3 1 UNK -0.0352 91 C47 5.9192 31.2464 0.0381 C.3 1 UNK -0.0352 92 C48 9.5576 -5.0489 -1.6830 C.2 1 UNK 0.3009 93 C49 8.6907 18.6324 -1.7470 C.2 1 UNK 0.3009 94 H -2.4388 -3.7770 -4.6550 H 1 UNK 0.2095 95 H1 6.3562 -5.8078 2.2220 H 1 UNK 0.2447 96 H2 5.8999 19.6437 2.8477 H 1 UNK 0.2447 97 H3 3.8046 -5.1801 0.1064 H 1 UNK 0.1499 98 H4 4.9397 19.9680 0.8849 H 1 UNK 0.1499 99 H5 2.2524 -5.0118 1.5538 H 1 UNK 0.1490 100 H6 2.6281 18.9242 0.3457 H 1 UNK 0.1490 101 H7 8.2567 -5.9561 3.2710 H 1 UNK 0.2412 102 H8 8.3259 -6.4937 4.8877 H 1 UNK 0.2412 103 H9 7.0580 20.1918 4.6101 H 1 UNK 0.2412 104 H10 6.6241 19.6194 6.1566 H 1 UNK 0.2412 105 H11 4.1921 -3.9833 -0.8104 H 1 UNK 0.1550 106 H12 -0.8430 -3.1902 -1.4348 H 1 UNK 0.1497 107 H13 4.5717 21.0426 -0.4398 H 1 UNK 0.1550 108 H14 1.8500 20.1819 -0.5533 H 1 UNK 0.1496 109 H15 -2.0052 -4.9798 1.2434 H 1 UNK 0.2002 110 H16 -1.8469 -5.7266 -0.2369 H 1 UNK 0.2002 111 H17 -1.9721 -4.0680 -0.1501 H 1 UNK 0.2002 112 H18 2.7784 -3.8956 -2.1448 H 1 UNK 0.1496 113 H19 -0.8209 16.5139 0.2505 H 1 UNK 0.2002 114 H20 -0.9812 16.9153 -1.3581 H 1 UNK 0.2002 115 H21 -1.7614 17.8149 -0.1935 H 1 UNK 0.2002 116 H22 2.4099 22.5896 -0.2629 H 1 UNK 0.1496 117 H23 5.3271 -0.1265 -1.4248 H 1 UNK 0.1488 118 H24 2.1704 25.5715 -1.7320 H 1 UNK 0.1488 119 H25 4.1139 4.0792 2.2174 H 1 UNK 0.1997 120 H26 5.4045 3.0316 2.1121 H 1 UNK 0.1997 121 H27 3.8492 2.4548 1.9609 H 1 UNK 0.1997 122 H28 7.0337 27.9500 2.0050 H 1 UNK 0.1997 123 H29 7.4397 27.0571 0.6588 H 1 UNK 0.1997 124 H30 6.6884 26.3214 1.9505 H 1 UNK 0.1997 125 H31 8.2081 -5.9789 -0.5095 H 1 UNK 0.1559 126 H32 8.1563 19.2049 -3.5826 H 1 UNK 0.1559 127 H33 5.8073 9.1570 0.4812 H 1 UNK 0.1994 128 H34 5.0557 8.3192 1.7090 H 1 UNK 0.1994 129 H35 4.2857 8.5215 0.2459 H 1 UNK 0.1994 130 H36 6.2707 33.2417 0.3465 H 1 UNK 0.1994 131 H37 7.0890 32.2401 1.3961 H 1 UNK 0.1994 132 H38 5.4552 32.4974 1.5936 H 1 UNK 0.1994 133 H39 10.6240 -3.8879 -2.9568 H 1 UNK 0.1465 134 H40 8.9836 -3.4525 -2.7919 H 1 UNK 0.1465 135 H41 9.0962 18.3600 0.2195 H 1 UNK 0.1465 136 H42 7.9686 19.5943 -0.1162 H 1 UNK 0.1465 137 H43 3.9396 -5.4018 3.0572 H 1 UNK 0.0694 138 H44 3.3961 19.0133 2.5543 H 1 UNK 0.0694 139 H45 4.5965 -7.7350 1.2587 H 1 UNK 0.0628 140 H46 5.5835 17.2283 1.4435 H 1 UNK 0.0628 141 H47 4.1877 -8.3605 3.5629 H 1 UNK 0.0329 142 H48 2.8410 -7.3236 3.9509 H 1 UNK 0.0329 143 H49 4.5174 16.3656 3.4407 H 1 UNK 0.0329 144 H50 2.8527 16.7615 3.1116 H 1 UNK 0.0329 145 H51 4.0879 -6.1977 5.6589 H 1 UNK 0.0694 146 H52 4.3593 -7.9201 5.8955 H 1 UNK 0.0694 147 H53 2.7134 18.1678 5.0462 H 1 UNK 0.0694 148 H54 3.4977 16.6805 5.5667 H 1 UNK 0.0694 149 H55 -0.0675 -6.0326 2.1670 H 1 UNK 0.0523 150 H56 0.1839 -6.9004 0.6655 H 1 UNK 0.0523 151 H57 1.3945 16.3456 -0.2409 H 1 UNK 0.0523 152 H58 1.7464 17.3449 -1.6237 H 1 UNK 0.0523 153 H59 0.1404 -3.9128 0.9484 H 1 UNK 0.0964 154 H60 0.2962 18.5746 0.6824 H 1 UNK 0.0964 155 H61 3.8582 -1.3940 -3.1494 H 1 UNK 0.0610 156 H62 4.4405 23.6604 -0.2263 H 1 UNK 0.0610 157 H63 0.8286 -4.4565 -3.4957 H 1 UNK 0.0618 158 H64 0.7145 21.0604 -3.0453 H 1 UNK 0.0592 159 H65 2.5173 -0.8197 -1.0464 H 1 UNK 0.0485 160 H66 3.6684 -1.7888 -0.1583 H 1 UNK 0.0485 161 H67 4.9947 25.0695 -2.1803 H 1 UNK 0.0485 162 H68 3.6605 24.3396 -3.0453 H 1 UNK 0.0485 163 H69 3.5472 3.6775 -0.0554 H 1 UNK 0.0854 164 H70 4.7161 27.6087 1.5854 H 1 UNK 0.0854 165 H71 5.5971 4.7243 -1.0596 H 1 UNK 0.0322 166 H72 6.4125 4.4762 0.4682 H 1 UNK 0.0322 167 H73 5.9512 1.8683 0.1265 H 1 UNK 0.0414 168 H74 5.2739 2.4347 -1.4042 H 1 UNK 0.0414 169 H75 4.6070 28.9247 -0.5422 H 1 UNK 0.0322 170 H76 6.3267 28.6676 -0.7407 H 1 UNK 0.0322 171 H77 5.1862 25.3874 0.4171 H 1 UNK 0.0414 172 H78 5.6013 26.3633 -0.9984 H 1 UNK 0.0414 173 H79 7.4260 -3.6772 -2.1154 H 1 UNK 0.0803 174 H80 7.0385 21.1494 -2.8784 H 1 UNK 0.0803 175 H81 -1.1231 -2.1647 -3.6290 H 1 UNK 0.0580 176 H82 -0.3209 -2.8943 -4.9996 H 1 UNK 0.0580 177 H83 0.2745 22.7743 -0.5966 H 1 UNK 0.0252 178 H84 -0.9760 21.9345 -1.4820 H 1 UNK 0.0252 179 H85 -0.0971 23.2413 -2.2388 H 1 UNK 0.0252 180 H86 4.7307 5.8720 1.6009 H 1 UNK 0.0319 181 H87 3.8967 6.1094 0.0850 H 1 UNK 0.0319 182 H88 6.7446 29.8090 1.4053 H 1 UNK 0.0319 183 H89 5.0296 30.0707 1.6022 H 1 UNK 0.0319 184 H90 6.7323 6.9734 0.6870 H 1 UNK 0.0813 185 H91 5.9244 7.1857 -0.8478 H 1 UNK 0.0813 186 H92 6.7062 31.1382 -0.6787 H 1 UNK 0.0813 187 H93 4.9923 31.4080 -0.4715 H 1 UNK 0.0813 @BOND 1 52 1 2 2 53 2 2 3 58 3 2 4 59 4 2 5 65 5 2 6 67 6 2 7 72 7 2 8 73 8 2 9 76 9 2 10 84 10 1 11 77 11 2 12 87 12 2 13 89 13 2 14 92 14 2 15 93 15 2 16 44 16 1 17 16 54 1 18 45 17 1 19 17 55 1 20 18 46 1 21 58 18 am 22 19 47 1 23 59 19 am 24 50 20 1 25 54 20 2 26 51 21 1 27 55 21 2 28 52 22 am 29 56 22 1 30 53 23 am 31 57 23 1 32 54 24 1 33 55 25 1 34 26 62 1 35 72 26 am 36 27 65 am 37 68 27 1 38 28 63 1 39 73 28 am 40 29 67 am 41 69 29 1 42 64 31 1 43 31 76 am 44 66 33 1 45 33 77 am 46 34 70 1 47 87 34 am 48 35 71 1 49 89 35 am 50 82 38 1 51 38 92 am 52 83 39 1 53 39 93 am 54 90 40 1 55 91 41 1 56 92 42 am 57 93 43 am 58 46 44 1 59 44 48 1 60 47 45 1 61 45 49 1 62 46 52 1 63 47 53 1 64 48 50 1 65 49 51 1 66 60 56 1 67 61 57 1 68 62 58 1 69 63 59 1 70 60 30 1 71 65 60 1 72 61 32 1 73 67 61 1 74 62 82 2 75 63 83 2 76 70 64 1 77 64 72 1 78 71 66 1 79 66 73 1 80 76 68 1 81 68 84 1 82 77 69 1 83 69 85 1 84 74 36 1 85 78 74 1 86 74 79 1 87 75 37 1 88 80 75 1 89 75 81 1 90 86 78 1 91 79 87 1 92 88 80 1 93 81 89 1 94 86 90 1 95 88 91 1 96 10 94 1 97 16 95 1 98 17 96 1 99 18 97 1 100 19 98 1 101 22 99 1 102 23 100 1 103 24 101 1 104 24 102 1 105 25 103 1 106 25 104 1 107 26 105 1 108 27 106 1 109 28 107 1 110 29 108 1 111 30 109 1 112 30 110 1 113 30 111 1 114 31 112 1 115 32 113 1 116 32 114 1 117 32 115 1 118 33 116 1 119 34 117 1 120 35 118 1 121 36 119 1 122 36 120 1 123 36 121 1 124 37 122 1 125 37 123 1 126 37 124 1 127 38 125 1 128 39 126 1 129 40 127 1 130 40 128 1 131 40 129 1 132 41 130 1 133 41 131 1 134 41 132 1 135 42 133 1 136 42 134 1 137 43 135 1 138 43 136 1 139 44 137 1 140 45 138 1 141 46 139 1 142 47 140 1 143 48 141 1 144 48 142 1 145 49 143 1 146 49 144 1 147 50 145 1 148 50 146 1 149 51 147 1 150 51 148 1 151 56 149 1 152 56 150 1 153 57 151 1 154 57 152 1 155 60 153 1 156 61 154 1 157 64 155 1 158 66 156 1 159 68 157 1 160 69 158 1 161 70 159 1 162 70 160 1 163 71 161 1 164 71 162 1 165 74 163 1 166 75 164 1 167 78 165 1 168 78 166 1 169 79 167 1 170 79 168 1 171 80 169 1 172 80 170 1 173 81 171 1 174 81 172 1 175 82 173 1 176 83 174 1 177 84 175 1 178 84 176 1 179 85 177 1 180 85 178 1 181 85 179 1 182 86 180 1 183 86 181 1 184 88 182 1 185 88 183 1 186 90 184 1 187 90 185 1 188 91 186 1 189 91 187 1