@MOLECULE FDBD01486 173 178 0 0 0 SMALL USER_CHARGES @ATOM 1 S -2.6253 0.3554 -0.0154 S.3 1 UNK -0.0907 2 S1 -0.2241 0.7683 1.3934 S.3 1 UNK -0.0907 3 O -3.9239 -5.2666 2.0380 O.2 1 UNK -0.2738 4 O1 -0.8578 -5.1361 -1.6053 O.2 1 UNK -0.2738 5 O2 -5.0664 -2.3174 -1.5963 O.2 1 UNK -0.2738 6 O3 4.0155 -3.5429 -0.5150 O.2 1 UNK -0.2738 7 O4 2.1289 0.9328 -1.5702 O.2 1 UNK -0.2737 8 O5 -7.5489 0.0076 0.8030 O.2 1 UNK -0.2737 9 O6 -10.1807 2.7391 -1.4147 O.3 1 UNK -0.3897 10 O7 4.9956 1.3070 0.9235 O.2 1 UNK -0.2696 11 O8 -6.7167 4.4147 -0.1356 O.2 1 UNK -0.2739 12 O9 8.8190 0.8427 -0.3859 O.3 1 UNK -0.3918 13 N -1.0740 -4.9592 0.6334 N.am 1 UNK -0.3025 14 N1 -4.0568 -4.6650 -0.1335 N.am 1 UNK -0.3022 15 N2 1.8114 -3.9291 -0.4342 N.am 1 UNK -0.3025 16 N3 -5.3964 -1.5460 0.5035 N.am 1 UNK -0.3017 17 N4 2.5741 -0.7208 -0.0932 N.am 1 UNK -0.3024 18 N5 -2.0993 -2.3922 0.5741 N.4 1 UNK 0.2296 19 N6 -6.7536 1.7512 -0.3953 N.am 1 UNK -0.3003 20 N7 3.2549 2.6306 0.3470 N.am 1 UNK -0.2986 21 N8 -2.9754 -11.2960 1.1733 N.4 1 UNK 0.2185 22 N9 5.2650 3.8744 -1.3254 N.4 1 UNK 0.2274 23 N10 -8.9212 4.6573 0.2884 N.am 1 UNK -0.3277 24 C -2.1326 -5.9555 0.6611 C.3 1 UNK 0.0994 25 C1 -5.3092 -3.9544 0.0845 C.3 1 UNK 0.1017 26 C2 -1.8246 -7.0336 1.7193 C.3 1 UNK -0.0258 27 C3 -6.5320 -4.7183 -0.4632 C.3 1 UNK -0.0197 28 C4 0.4382 -3.4543 -0.5679 C.3 1 UNK 0.0999 29 C5 -2.7898 -8.2189 1.5373 C.3 1 UNK -0.0461 30 C6 0.1477 -2.5886 -1.8147 C.3 1 UNK -0.0179 31 C7 -3.4501 -5.2658 0.9129 C.2 1 UNK 0.2340 32 C8 -0.5476 -4.5976 -0.5543 C.2 1 UNK 0.2340 33 C9 -1.0016 -1.5957 -1.5312 C.3 1 UNK 0.0092 34 C10 -2.4434 -9.3203 2.5556 C.3 1 UNK -0.0126 35 C11 -5.2511 -2.5313 -0.4088 C.2 1 UNK 0.2342 36 C12 2.6969 -1.7106 -1.1575 C.3 1 UNK 0.0997 37 C13 -6.6752 -6.0599 0.2793 C.3 1 UNK -0.0605 38 C14 -6.3835 -4.9800 -1.9744 C.3 1 UNK -0.0605 39 C15 -0.5478 -0.5988 -0.4513 C.3 1 UNK 0.0097 40 C16 2.8776 -3.1293 -0.6721 C.2 1 UNK 0.2340 41 C17 -5.3103 -0.1575 0.0763 C.3 1 UNK 0.1091 42 C18 3.8098 -1.3256 -2.1608 C.3 1 UNK -0.0231 43 C19 -2.2073 -2.3434 -0.9037 C.3 1 UNK -0.0300 44 C20 -3.3829 -10.5252 2.3577 C.3 1 UNK -0.0354 45 C21 -1.3257 -1.2434 1.0687 C.3 1 UNK -0.0193 46 C22 2.2879 1.5957 0.6761 C.3 1 UNK 0.1093 47 C23 -4.2360 0.6151 0.8688 C.3 1 UNK 0.0309 48 C24 -0.6594 1.1927 -0.8681 C.3 1 UNK -0.0447 49 C25 2.3178 0.5652 -0.4215 C.2 1 UNK 0.2348 50 C26 -6.6365 0.5428 0.1936 C.2 1 UNK 0.2348 51 C27 4.9432 -0.5199 -1.4913 C.3 1 UNK -0.0387 52 C28 -2.1930 -0.0987 2.2283 C.3 1 UNK -0.0094 53 C29 0.8709 2.1739 0.8788 C.3 1 UNK 0.0309 54 C30 -8.0217 2.4584 -0.3148 C.3 1 UNK 0.1250 55 C31 -1.5298 2.3572 0.2854 C.3 1 UNK -0.0524 56 C32 -2.2689 1.7173 1.8498 C.3 1 UNK -0.0480 57 C33 5.5510 3.4182 0.0491 C.3 1 UNK 0.0534 58 C34 -8.8661 2.2009 -1.5802 C.3 1 UNK 0.0792 59 C35 5.8198 0.1392 -2.5735 C.3 1 UNK -0.0478 60 C36 5.8126 -1.4363 -0.6073 C.3 1 UNK -0.0478 61 C37 4.5707 2.3619 0.4818 C.2 1 UNK 0.2618 62 C38 5.4650 4.5732 1.0712 C.3 1 UNK 0.0017 63 C39 -7.8340 3.9302 -0.0461 C.2 1 UNK 0.2334 64 C40 6.0388 5.8935 0.5228 C.3 1 UNK -0.0352 65 C41 6.9325 0.9688 -1.9027 C.3 1 UNK -0.0266 66 C42 6.9382 -0.6210 0.0592 C.3 1 UNK -0.0266 67 C43 -8.1968 2.8285 -2.8182 C.3 1 UNK -0.0367 68 C44 7.8064 0.0570 -1.0190 C.3 1 UNK 0.0553 69 C45 6.4125 6.8145 1.7006 C.3 1 UNK -0.0469 70 C46 4.9782 6.5892 -0.3550 C.3 1 UNK -0.0497 71 C47 6.9819 8.1392 1.1564 C.3 1 UNK -0.0380 72 C48 5.9280 8.8344 0.2684 C.3 1 UNK -0.0382 73 C49 5.5449 7.9124 -0.9055 C.3 1 UNK -0.0497 74 C50 7.3585 9.0613 2.3326 C.3 1 UNK -0.0499 75 C51 6.5011 10.1562 -0.2793 C.3 1 UNK -0.0500 76 C52 7.9292 10.3865 1.7890 C.3 1 UNK -0.0528 77 C53 6.8819 11.0805 0.8946 C.3 1 UNK -0.0528 78 H -10.5972 2.3409 -0.6344 H 1 UNK 0.2099 79 H1 9.3667 1.2704 -1.0626 H 1 UNK 0.2098 80 H2 -0.7465 -4.5547 1.4691 H 1 UNK 0.1495 81 H3 -3.6574 -4.7069 -1.0324 H 1 UNK 0.1495 82 H4 1.9679 -4.8622 -0.1619 H 1 UNK 0.1495 83 H5 -5.5592 -1.7652 1.4494 H 1 UNK 0.1495 84 H6 2.6763 -0.9852 0.8496 H 1 UNK 0.1495 85 H7 -1.6315 -3.2560 0.8487 H 1 UNK 0.2016 86 H8 -3.0362 -2.3585 0.9761 H 1 UNK 0.2016 87 H9 -5.9904 2.1490 -0.8733 H 1 UNK 0.1496 88 H10 2.9546 3.5133 0.0309 H 1 UNK 0.1497 89 H11 -3.6036 -12.0904 1.0520 H 1 UNK 0.1994 90 H12 -2.0210 -11.6333 1.2990 H 1 UNK 0.1994 91 H13 -3.0190 -10.6989 0.3475 H 1 UNK 0.1994 92 H14 5.3321 3.0841 -1.9668 H 1 UNK 0.2002 93 H15 5.9416 4.5888 -1.5942 H 1 UNK 0.2002 94 H16 4.3238 4.2655 -1.3649 H 1 UNK 0.2002 95 H17 -8.8322 5.6208 0.4701 H 1 UNK 0.1450 96 H18 -9.8030 4.2240 0.3506 H 1 UNK 0.1450 97 H19 -2.1940 -6.4567 -0.2823 H 1 UNK 0.0594 98 H20 -5.4439 -3.9046 1.1448 H 1 UNK 0.0597 99 H21 -1.9488 -6.6191 2.6979 H 1 UNK 0.0288 100 H22 -0.8164 -7.3722 1.6017 H 1 UNK 0.0288 101 H23 -7.4050 -4.1200 -0.3059 H 1 UNK 0.0318 102 H24 0.3170 -2.8219 0.2867 H 1 UNK 0.0595 103 H25 -2.6951 -8.6075 0.5449 H 1 UNK 0.0268 104 H26 -3.7953 -7.8890 1.6953 H 1 UNK 0.0268 105 H27 -0.1305 -3.2256 -2.6281 H 1 UNK 0.0292 106 H28 1.0288 -2.0347 -2.0631 H 1 UNK 0.0292 107 H29 -1.2630 -1.1198 -2.4532 H 1 UNK 0.0358 108 H30 -2.5608 -8.9370 3.5477 H 1 UNK 0.0317 109 H31 -1.4307 -9.6329 2.4084 H 1 UNK 0.0317 110 H32 1.7529 -1.6957 -1.6610 H 1 UNK 0.0594 111 H33 -5.7991 -6.6524 0.1174 H 1 UNK 0.0233 112 H34 -7.5325 -6.5825 -0.0905 H 1 UNK 0.0233 113 H35 -6.7935 -5.8769 1.3269 H 1 UNK 0.0233 114 H36 -5.5136 -5.5781 -2.1490 H 1 UNK 0.0233 115 H37 -6.2846 -4.0476 -2.4898 H 1 UNK 0.0233 116 H38 -7.2492 -5.4961 -2.3338 H 1 UNK 0.0233 117 H39 0.5136 -0.5593 -0.3217 H 1 UNK 0.0360 118 H40 -5.0257 -0.1718 -0.9551 H 1 UNK 0.0603 119 H41 3.3804 -0.7332 -2.9416 H 1 UNK 0.0290 120 H42 4.2323 -2.2298 -2.5465 H 1 UNK 0.0290 121 H43 -3.1102 -1.8352 -1.1708 H 1 UNK 0.0817 122 H44 -2.2140 -3.3466 -1.2757 H 1 UNK 0.0817 123 H45 -3.3379 -11.1545 3.2219 H 1 UNK 0.0813 124 H46 -4.3824 -10.1700 2.2170 H 1 UNK 0.0813 125 H47 -0.5720 -1.4977 1.7844 H 1 UNK 0.0853 126 H48 2.5515 1.1410 1.6082 H 1 UNK 0.0603 127 H49 -4.4771 1.6572 0.8962 H 1 UNK 0.0407 128 H50 -4.1796 0.2663 1.8788 H 1 UNK 0.0407 129 H51 -1.1593 1.2604 -1.8117 H 1 UNK 0.0270 130 H52 0.3586 1.5199 -0.8284 H 1 UNK 0.0270 131 H53 4.5057 0.2362 -0.8734 H 1 UNK 0.0301 132 H54 -1.7111 -0.1970 3.1786 H 1 UNK 0.0320 133 H55 -3.2152 -0.4081 2.1632 H 1 UNK 0.0320 134 H56 0.8866 2.9248 1.6409 H 1 UNK 0.0407 135 H57 0.5118 2.6259 -0.0221 H 1 UNK 0.0407 136 H58 -8.5617 2.0703 0.5234 H 1 UNK 0.0621 137 H59 -2.3249 2.8078 -0.2711 H 1 UNK 0.0265 138 H60 -0.7456 3.0002 0.6267 H 1 UNK 0.0265 139 H61 -1.7772 2.2227 2.6546 H 1 UNK 0.0267 140 H62 -3.3154 1.9019 1.7244 H 1 UNK 0.0267 141 H63 6.5464 3.0263 0.0290 H 1 UNK 0.0949 142 H64 -8.9355 1.1434 -1.7276 H 1 UNK 0.0614 143 H65 5.2148 0.7798 -3.1805 H 1 UNK 0.0269 144 H66 6.2617 -0.6202 -3.1842 H 1 UNK 0.0269 145 H67 6.2444 -2.2055 -1.2129 H 1 UNK 0.0269 146 H68 5.1992 -1.8716 0.1537 H 1 UNK 0.0269 147 H69 6.0152 4.2978 1.9466 H 1 UNK 0.0328 148 H70 4.4304 4.7357 1.2903 H 1 UNK 0.0328 149 H71 6.9097 5.6894 -0.0643 H 1 UNK 0.0303 150 H72 6.4900 1.7317 -1.2968 H 1 UNK 0.0290 151 H73 7.5429 1.4163 -2.6591 H 1 UNK 0.0290 152 H74 7.5488 -1.2742 0.6469 H 1 UNK 0.0290 153 H75 6.5045 0.1306 0.6852 H 1 UNK 0.0290 154 H76 -8.1208 3.8874 -2.6843 H 1 UNK 0.0255 155 H77 -8.7864 2.6202 -3.6865 H 1 UNK 0.0255 156 H78 -7.2184 2.4137 -2.9435 H 1 UNK 0.0255 157 H79 8.2592 -0.6958 -1.6299 H 1 UNK 0.0593 158 H80 7.1488 6.3334 2.3099 H 1 UNK 0.0271 159 H81 5.5403 7.0154 2.2869 H 1 UNK 0.0271 160 H82 4.1078 6.7926 0.2332 H 1 UNK 0.0268 161 H83 4.7189 5.9483 -1.1716 H 1 UNK 0.0268 162 H84 7.8546 7.9349 0.5720 H 1 UNK 0.0304 163 H85 5.0567 9.0410 0.8541 H 1 UNK 0.0303 164 H86 4.8046 8.3934 -1.5101 H 1 UNK 0.0268 165 H87 6.4125 7.7099 -1.4981 H 1 UNK 0.0268 166 H88 8.0950 8.5795 2.9411 H 1 UNK 0.0268 167 H89 6.4864 9.2639 2.9185 H 1 UNK 0.0268 168 H90 5.7650 10.6384 -0.8879 H 1 UNK 0.0268 169 H91 7.3717 9.9500 -0.8661 H 1 UNK 0.0268 170 H92 8.8090 10.1848 1.2143 H 1 UNK 0.0265 171 H93 8.1729 11.0284 2.6097 H 1 UNK 0.0265 172 H94 6.0085 11.2974 1.4734 H 1 UNK 0.0265 173 H95 7.2942 11.9893 0.5087 H 1 UNK 0.0265 @BOND 1 2 1 1 2 1 47 1 3 53 2 1 4 31 3 2 5 32 4 2 6 35 5 2 7 40 6 2 8 49 7 2 9 50 8 2 10 58 9 1 11 61 10 2 12 63 11 2 13 68 12 1 14 13 24 1 15 32 13 am 16 14 25 1 17 31 14 am 18 15 28 1 19 40 15 am 20 16 35 am 21 41 16 1 22 36 17 1 23 17 49 am 24 43 18 1 25 18 45 1 26 50 19 am 27 19 54 1 28 46 20 1 29 20 61 am 30 44 21 1 31 57 22 1 32 63 23 am 33 24 26 1 34 24 31 1 35 25 27 1 36 25 35 1 37 26 29 1 38 27 37 1 39 27 38 1 40 28 30 1 41 28 32 1 42 29 34 1 43 30 33 1 44 33 39 1 45 33 43 1 46 34 44 1 47 36 40 1 48 42 36 1 49 39 45 1 50 39 48 1 51 47 41 1 52 41 50 1 53 51 42 1 54 45 52 1 55 49 46 1 56 46 53 1 57 48 55 1 58 59 51 1 59 51 60 1 60 52 56 1 61 54 58 1 62 54 63 1 63 55 56 1 64 61 57 1 65 57 62 1 66 58 67 1 67 65 59 1 68 60 66 1 69 62 64 1 70 64 69 1 71 64 70 1 72 65 68 1 73 66 68 1 74 69 71 1 75 70 73 1 76 71 72 1 77 71 74 1 78 72 73 1 79 72 75 1 80 74 76 1 81 75 77 1 82 76 77 1 83 9 78 1 84 12 79 1 85 13 80 1 86 14 81 1 87 15 82 1 88 16 83 1 89 17 84 1 90 18 85 1 91 18 86 1 92 19 87 1 93 20 88 1 94 21 89 1 95 21 90 1 96 21 91 1 97 22 92 1 98 22 93 1 99 22 94 1 100 23 95 1 101 23 96 1 102 24 97 1 103 25 98 1 104 26 99 1 105 26 100 1 106 27 101 1 107 28 102 1 108 29 103 1 109 29 104 1 110 30 105 1 111 30 106 1 112 33 107 1 113 34 108 1 114 34 109 1 115 36 110 1 116 37 111 1 117 37 112 1 118 37 113 1 119 38 114 1 120 38 115 1 121 38 116 1 122 39 117 1 123 41 118 1 124 42 119 1 125 42 120 1 126 43 121 1 127 43 122 1 128 44 123 1 129 44 124 1 130 45 125 1 131 46 126 1 132 47 127 1 133 47 128 1 134 48 129 1 135 48 130 1 136 51 131 1 137 52 132 1 138 52 133 1 139 53 134 1 140 53 135 1 141 54 136 1 142 55 137 1 143 55 138 1 144 56 139 1 145 56 140 1 146 57 141 1 147 58 142 1 148 59 143 1 149 59 144 1 150 60 145 1 151 60 146 1 152 62 147 1 153 62 148 1 154 64 149 1 155 65 150 1 156 65 151 1 157 66 152 1 158 66 153 1 159 67 154 1 160 67 155 1 161 67 156 1 162 68 157 1 163 69 158 1 164 69 159 1 165 70 160 1 166 70 161 1 167 71 162 1 168 72 163 1 169 73 164 1 170 73 165 1 171 74 166 1 172 74 167 1 173 75 168 1 174 75 169 1 175 76 170 1 176 76 171 1 177 77 172 1 178 77 173 1