@MOLECULE FDBD01288 161 164 0 0 0 SMALL USER_CHARGES @ATOM 1 S 8.0497 1.0040 1.8888 S.3 1 UNK -0.0907 2 S1 9.3396 0.1945 3.2284 S.3 1 UNK -0.0907 3 O 2.6013 2.2122 -0.7649 O.2 1 UNK -0.2738 4 O1 3.4146 -0.1353 0.9530 O.2 1 UNK -0.2735 5 O2 -2.1728 3.5520 -0.6559 O.2 1 UNK -0.2738 6 O3 4.8188 -2.2959 1.9817 O.2 1 UNK -0.2737 7 O4 5.1735 -6.2581 -0.6292 O.2 1 UNK -0.2738 8 O5 3.3462 -1.4733 -1.9293 O.2 1 UNK -0.2760 9 O6 10.0950 -7.3013 0.0488 O.2 1 UNK -0.2738 10 O7 -2.4831 7.7831 -0.5292 O.2 1 UNK -0.2743 11 O8 12.7232 -1.1820 -0.1490 O.2 1 UNK -0.2737 12 O9 13.3697 -4.1213 -1.2153 O.2 1 UNK -0.2738 13 O10 7.1397 -11.2057 -0.1070 O.2 1 UNK -0.2760 14 O11 13.3205 1.6211 1.2496 O.2 1 UNK -0.2741 15 O12 18.4951 -7.3454 -0.1016 O.3 1 UNK -0.5068 16 O13 11.9468 5.2741 -1.4623 O.2 1 UNK -0.2741 17 O14 13.4957 7.8482 -1.1689 O.2 1 UNK -0.2699 18 N 4.2790 1.9147 1.2876 N.am 1 UNK -0.2884 19 N1 0.9971 3.2817 0.4265 N.am 1 UNK -0.3025 20 N2 5.6948 -1.2883 0.1438 N.am 1 UNK -0.3017 21 N3 -1.0878 5.2363 0.4047 N.am 1 UNK -0.3052 22 N4 6.2487 -4.4313 0.1566 N.am 1 UNK -0.3020 23 N5 4.1569 8.2071 -2.0118 N.4 1 UNK 0.2185 24 N6 8.5736 -5.7467 -0.5832 N.am 1 UNK -0.3025 25 N7 11.6272 -4.6888 0.1113 N.am 1 UNK -0.3022 26 N8 12.6887 -2.5037 1.6923 N.am 1 UNK -0.3021 27 N9 11.2507 0.7742 0.9030 N.am 1 UNK -0.3019 28 N10 2.2515 -3.1925 -0.9647 N.am 1 UNK -0.3293 29 N11 -3.8617 6.0739 -1.0433 N.am 1 UNK -0.3280 30 N12 8.7776 -9.9383 0.7838 N.am 1 UNK -0.3293 31 N13 13.0865 3.4973 -0.6357 N.am 1 UNK -0.3054 32 N14 14.8640 6.1031 -0.6957 N.am 1 UNK -0.3023 33 N15 16.1813 8.8803 0.0685 N.4 1 UNK 0.2251 34 C 2.9789 2.4935 1.5573 C.3 1 UNK 0.1023 35 C1 3.3587 3.8950 2.0743 C.3 1 UNK -0.0243 36 C2 4.8480 4.1268 1.7360 C.3 1 UNK -0.0350 37 C3 5.4464 2.7694 1.3188 C.3 1 UNK 0.0156 38 C4 2.1773 2.6456 0.2950 C.2 1 UNK 0.2342 39 C5 4.3898 0.5962 1.0155 C.2 1 UNK 0.2373 40 C6 5.7623 0.0193 0.7777 C.3 1 UNK 0.1094 41 C7 0.1800 3.5199 -0.7506 C.3 1 UNK 0.0994 42 C8 6.5740 -0.0345 2.0864 C.3 1 UNK 0.0309 43 C9 0.8956 4.4702 -1.7337 C.3 1 UNK -0.0258 44 C10 1.5261 5.6571 -0.9798 C.3 1 UNK -0.0461 45 C11 -1.1359 4.1068 -0.3292 C.2 1 UNK 0.2337 46 C12 5.1856 -2.3407 0.8185 C.2 1 UNK 0.2344 47 C13 5.0433 -3.6289 0.0612 C.3 1 UNK 0.1076 48 C14 2.4617 6.4295 -1.9268 C.3 1 UNK -0.0126 49 C15 4.6344 -3.3798 -1.4052 C.3 1 UNK 0.0506 50 C16 3.1915 7.5297 -1.1346 C.3 1 UNK -0.0354 51 C17 7.4588 -6.5230 -0.0723 C.3 1 UNK 0.0999 52 C18 -2.3297 5.8573 0.8269 C.3 1 UNK 0.0879 53 C19 6.1892 -5.7280 -0.2065 C.2 1 UNK 0.2340 54 C20 10.2272 -1.0359 2.2309 C.3 1 UNK 0.0309 55 C21 7.3555 -7.8775 -0.8026 C.3 1 UNK -0.0177 56 C22 3.3531 -2.5981 -1.4569 C.2 1 UNK 0.2127 57 C23 11.5309 -0.3839 1.7343 C.3 1 UNK 0.1091 58 C24 10.9460 -5.3661 -0.9776 C.3 1 UNK 0.1034 59 C25 9.8280 -6.2224 -0.4556 C.2 1 UNK 0.2343 60 C26 13.5166 -3.5254 1.0752 C.3 1 UNK 0.1034 61 C27 -2.8978 6.6572 -0.3089 C.2 1 UNK 0.2277 62 C28 6.6788 -8.9040 0.1242 C.3 1 UNK 0.0259 63 C29 12.3686 -1.3924 1.0000 C.2 1 UNK 0.2348 64 C30 10.5109 -4.4322 -2.1279 C.3 1 UNK -0.0007 65 C31 12.8338 -4.1363 -0.1183 C.2 1 UNK 0.2343 66 C32 14.9228 -2.9783 0.7552 C.3 1 UNK -0.0007 67 C33 10.0337 -3.0738 -1.6185 C.ar 1 UNK -0.0451 68 C34 7.5529 -10.1171 0.2566 C.2 1 UNK 0.2106 69 C35 15.8803 -4.1422 0.5268 C.ar 1 UNK -0.0449 70 C36 12.2159 1.6984 0.7348 C.2 1 UNK 0.2308 71 C37 8.9955 -2.9828 -0.6871 C.ar 1 UNK -0.0585 72 C38 10.6405 -1.9098 -2.0968 C.ar 1 UNK -0.0585 73 C39 11.8739 2.8698 -0.1407 C.3 1 UNK 0.0882 74 C40 16.3091 -4.9152 1.6085 C.ar 1 UNK -0.0551 75 C41 16.3274 -4.4348 -0.7643 C.ar 1 UNK -0.0551 76 C42 8.5398 -1.7321 -0.2648 C.ar 1 UNK -0.0615 77 C43 10.1857 -0.6577 -1.6755 C.ar 1 UNK -0.0615 78 C44 17.1804 -5.9870 1.3983 C.ar 1 UNK -0.0199 79 C45 17.1985 -5.5069 -0.9744 C.ar 1 UNK -0.0199 80 C46 9.1262 -0.5687 -0.7691 C.ar 1 UNK -0.0617 81 C47 17.6258 -6.2814 0.1068 C.ar 1 UNK 0.1169 82 C48 12.9970 4.6833 -1.2673 C.2 1 UNK 0.2306 83 C49 14.2870 5.2835 -1.7461 C.3 1 UNK 0.0883 84 C50 14.3909 7.3503 -0.5052 C.2 1 UNK 0.2585 85 C51 15.0245 8.1449 0.5989 C.3 1 UNK 0.0425 86 H 18.7818 -7.8650 0.6235 H 1 UNK 0.2921 87 H1 0.6911 3.5825 1.3126 H 1 UNK 0.1495 88 H2 6.0207 -1.4057 -0.7778 H 1 UNK 0.1495 89 H3 -0.2219 5.6347 0.6510 H 1 UNK 0.1492 90 H4 7.0912 -4.0373 0.4794 H 1 UNK 0.1495 91 H5 4.6402 8.9359 -1.4868 H 1 UNK 0.1994 92 H6 3.6640 8.6262 -2.8003 H 1 UNK 0.1994 93 H7 4.8364 7.5293 -2.3571 H 1 UNK 0.1994 94 H8 8.4145 -4.8788 -1.0199 H 1 UNK 0.1495 95 H9 11.2137 -4.6343 1.0031 H 1 UNK 0.1495 96 H10 12.3624 -2.6226 2.6135 H 1 UNK 0.1495 97 H11 10.3725 0.8813 0.4711 H 1 UNK 0.1495 98 H12 1.3889 -2.7182 -0.9775 H 1 UNK 0.1449 99 H13 2.3078 -4.1018 -0.5917 H 1 UNK 0.1449 100 H14 -4.2657 6.5583 -1.7992 H 1 UNK 0.1450 101 H15 -4.1633 5.1625 -0.8250 H 1 UNK 0.1450 102 H16 9.3849 -10.7059 0.8895 H 1 UNK 0.1449 103 H17 9.0665 -9.0398 1.0639 H 1 UNK 0.1449 104 H18 13.9608 3.0622 -0.5114 H 1 UNK 0.1492 105 H19 15.5903 5.7527 -0.1309 H 1 UNK 0.1494 106 H20 16.6132 9.4210 0.8179 H 1 UNK 0.1999 107 H21 15.8731 9.5109 -0.6716 H 1 UNK 0.1999 108 H22 16.8604 8.2194 -0.3088 H 1 UNK 0.1999 109 H23 2.3881 1.9025 2.2255 H 1 UNK 0.0597 110 H24 3.2123 3.9459 3.1330 H 1 UNK 0.0288 111 H25 2.7472 4.6441 1.6163 H 1 UNK 0.0288 112 H26 5.3629 4.5044 2.5946 H 1 UNK 0.0281 113 H27 4.9476 4.8409 0.9454 H 1 UNK 0.0281 114 H28 5.9088 2.8293 0.3557 H 1 UNK 0.0465 115 H29 6.2158 2.4202 1.9753 H 1 UNK 0.0465 116 H30 6.2719 0.6725 0.1006 H 1 UNK 0.0603 117 H31 0.0147 2.5892 -1.2520 H 1 UNK 0.0594 118 H32 5.9790 0.3335 2.8960 H 1 UNK 0.0407 119 H33 6.8603 -1.0431 2.3001 H 1 UNK 0.0407 120 H34 0.1859 4.8415 -2.4432 H 1 UNK 0.0288 121 H35 1.6710 3.9285 -2.2340 H 1 UNK 0.0288 122 H36 2.0866 5.2917 -0.1448 H 1 UNK 0.0268 123 H37 0.7526 6.3099 -0.6328 H 1 UNK 0.0268 124 H38 4.2526 -4.1878 0.5166 H 1 UNK 0.0599 125 H39 1.8872 6.8754 -2.7117 H 1 UNK 0.0317 126 H40 3.1783 5.7571 -2.3501 H 1 UNK 0.0317 127 H41 4.4963 -4.3191 -1.8987 H 1 UNK 0.0381 128 H42 5.4054 -2.8220 -1.8943 H 1 UNK 0.0381 129 H43 2.4787 8.2408 -0.7724 H 1 UNK 0.0813 130 H44 3.7087 7.0900 -0.3075 H 1 UNK 0.0813 131 H45 7.6209 -6.7329 0.9643 H 1 UNK 0.0595 132 H46 -2.1412 6.5029 1.6591 H 1 UNK 0.0558 133 H47 -3.0282 5.0999 1.1155 H 1 UNK 0.0558 134 H48 9.6261 -1.3305 1.3961 H 1 UNK 0.0407 135 H49 10.4423 -1.9067 2.8143 H 1 UNK 0.0407 136 H50 8.3357 -8.2203 -1.0606 H 1 UNK 0.0292 137 H51 6.7749 -7.7612 -1.6938 H 1 UNK 0.0292 138 H52 12.0851 -0.0419 2.5833 H 1 UNK 0.0603 139 H53 11.6658 -6.0136 -1.4332 H 1 UNK 0.0598 140 H54 13.6533 -4.3208 1.7777 H 1 UNK 0.0598 141 H55 5.7344 -9.1893 -0.2900 H 1 UNK 0.0359 142 H56 6.5297 -8.4668 1.0894 H 1 UNK 0.0359 143 H57 9.7125 -4.8981 -2.6668 H 1 UNK 0.0336 144 H58 11.3608 -4.2673 -2.7567 H 1 UNK 0.0336 145 H59 15.2704 -2.3861 1.5757 H 1 UNK 0.0336 146 H60 14.8785 -2.3742 -0.1268 H 1 UNK 0.0336 147 H61 8.5648 -3.8417 -0.3107 H 1 UNK 0.0620 148 H62 11.4263 -1.9750 -2.7627 H 1 UNK 0.0620 149 H63 11.2871 2.5322 -0.9693 H 1 UNK 0.0558 150 H64 11.3203 3.5839 0.4324 H 1 UNK 0.0558 151 H65 15.9825 -4.6947 2.5623 H 1 UNK 0.0621 152 H66 16.0145 -3.8596 -1.5620 H 1 UNK 0.0621 153 H67 7.7701 -1.6673 0.4196 H 1 UNK 0.0618 154 H68 10.6322 0.2010 -2.0337 H 1 UNK 0.0618 155 H69 17.4949 -6.5609 2.1963 H 1 UNK 0.0654 156 H70 17.5261 -5.7265 -1.9281 H 1 UNK 0.0654 157 H71 8.7770 0.3559 -0.4723 H 1 UNK 0.0618 158 H72 14.9701 4.5008 -2.0025 H 1 UNK 0.0558 159 H73 14.0979 5.8909 -2.6064 H 1 UNK 0.0558 160 H74 14.3117 8.8379 0.9946 H 1 UNK 0.0911 161 H75 15.3467 7.4837 1.3760 H 1 UNK 0.0911 @BOND 1 2 1 1 2 1 42 1 3 54 2 1 4 38 3 2 5 39 4 2 6 45 5 2 7 46 6 2 8 53 7 2 9 56 8 2 10 59 9 2 11 61 10 2 12 63 11 2 13 65 12 2 14 68 13 2 15 70 14 2 16 81 15 1 17 82 16 2 18 84 17 2 19 18 34 1 20 18 37 1 21 39 18 am 22 38 19 am 23 40 20 1 24 20 46 am 25 45 21 am 26 21 52 1 27 47 22 1 28 22 53 am 29 50 23 1 30 24 51 1 31 59 24 am 32 25 58 1 33 65 25 am 34 26 60 1 35 63 26 am 36 70 27 am 37 56 28 am 38 61 29 am 39 68 30 am 40 31 73 1 41 82 31 am 42 32 83 1 43 84 32 am 44 85 33 1 45 34 35 1 46 34 38 1 47 36 35 1 48 37 36 1 49 40 39 1 50 42 40 1 51 19 41 1 52 41 43 1 53 41 45 1 54 43 44 1 55 44 48 1 56 46 47 1 57 47 49 1 58 48 50 1 59 49 56 1 60 51 53 1 61 51 55 1 62 52 61 1 63 57 54 1 64 55 62 1 65 27 57 1 66 57 63 1 67 58 59 1 68 58 64 1 69 60 65 1 70 60 66 1 71 62 68 1 72 64 67 1 73 66 69 1 74 67 71 ar 75 67 72 ar 76 69 74 ar 77 69 75 ar 78 73 70 1 79 71 76 ar 80 72 77 ar 81 74 78 ar 82 75 79 ar 83 76 80 ar 84 77 80 ar 85 78 81 ar 86 79 81 ar 87 83 82 1 88 84 85 1 89 15 86 1 90 19 87 1 91 20 88 1 92 21 89 1 93 22 90 1 94 23 91 1 95 23 92 1 96 23 93 1 97 24 94 1 98 25 95 1 99 26 96 1 100 27 97 1 101 28 98 1 102 28 99 1 103 29 100 1 104 29 101 1 105 30 102 1 106 30 103 1 107 31 104 1 108 32 105 1 109 33 106 1 110 33 107 1 111 33 108 1 112 34 109 1 113 35 110 1 114 35 111 1 115 36 112 1 116 36 113 1 117 37 114 1 118 37 115 1 119 40 116 1 120 41 117 1 121 42 118 1 122 42 119 1 123 43 120 1 124 43 121 1 125 44 122 1 126 44 123 1 127 47 124 1 128 48 125 1 129 48 126 1 130 49 127 1 131 49 128 1 132 50 129 1 133 50 130 1 134 51 131 1 135 52 132 1 136 52 133 1 137 54 134 1 138 54 135 1 139 55 136 1 140 55 137 1 141 57 138 1 142 58 139 1 143 60 140 1 144 62 141 1 145 62 142 1 146 64 143 1 147 64 144 1 148 66 145 1 149 66 146 1 150 71 147 1 151 72 148 1 152 73 149 1 153 73 150 1 154 74 151 1 155 75 152 1 156 76 153 1 157 77 154 1 158 78 155 1 159 79 156 1 160 80 157 1 161 83 158 1 162 83 159 1 163 85 160 1 164 85 161 1