@MOLECULE FDBD00531 180 187 0 0 0 SMALL USER_CHARGES @ATOM 1 O 5.5356 9.6934 0.9237 O.2 1 UNK -0.2735 2 O1 6.8071 11.7991 -0.9915 O.2 1 UNK -0.2738 3 O2 6.7034 5.5359 -1.1701 O.2 1 UNK -0.2738 4 O3 9.9319 3.9714 2.0345 O.2 1 UNK -0.2738 5 O4 7.3096 14.7009 1.9688 O.2 1 UNK -0.2743 6 O5 9.9488 -0.4460 0.9904 O.2 1 UNK -0.2738 7 O6 6.8434 -14.0118 -1.0850 O.2 1 UNK -0.2738 8 O7 3.0657 -14.0338 2.2441 O.2 1 UNK -0.2758 9 O8 5.9579 -9.6212 -2.2036 O.2 1 UNK -0.2738 10 O9 6.3626 -3.0646 -0.2268 O.2 1 UNK -0.2737 11 O10 8.1995 -7.2255 1.1354 O.2 1 UNK -0.2738 12 O11 5.8644 -4.3716 2.9280 O.3 1 UNK -0.3927 13 O12 1.5172 -2.4272 0.0836 O.3 1 UNK -0.5068 14 N 4.6867 10.2099 -1.1011 N.am 1 UNK -0.2884 15 N1 6.4532 7.2928 0.2338 N.am 1 UNK -0.3025 16 N2 5.6726 13.6613 -0.3831 N.am 1 UNK -0.3052 17 N3 8.5081 4.2614 0.2931 N.am 1 UNK -0.3025 18 N4 2.5163 8.9429 1.4393 N.pl3 1 UNK -0.2787 19 N5 8.6836 1.3502 0.4403 N.am 1 UNK -0.3022 20 N6 8.6538 13.2803 0.8459 N.am 1 UNK -0.3280 21 N7 7.9178 -2.1544 1.1461 N.am 1 UNK -0.3021 22 N8 5.2020 -13.4139 1.7677 N.am 1 UNK -0.3040 23 N9 2.4939 11.1869 1.4308 N.pl3 1 UNK -0.2919 24 N10 6.9315 -12.0058 -0.0389 N.am 1 UNK -0.3021 25 N11 6.9233 -9.1627 -0.2058 N.am 1 UNK -0.3022 26 N12 1.7806 10.0731 -0.3370 N.pl3 1 UNK -0.2919 27 N13 6.7805 -5.5747 0.5013 N.am 1 UNK -0.3006 28 N14 2.2681 -8.5180 -1.8346 N.ar 1 UNK -0.3604 29 N15 9.8982 -13.1575 -0.1742 N.ar 1 UNK -0.3481 30 N16 10.2312 -14.5201 -1.8021 N.ar 1 UNK -0.2440 31 C 4.4639 11.5937 -0.7377 C.3 1 UNK 0.1023 32 C1 3.5985 12.0981 -1.9075 C.3 1 UNK -0.0243 33 C2 3.6046 11.0061 -3.0012 C.3 1 UNK -0.0350 34 C3 4.3184 9.7657 -2.4289 C.3 1 UNK 0.0156 35 C4 5.2316 9.3546 -0.2090 C.2 1 UNK 0.2365 36 C5 5.4813 7.9332 -0.6363 C.3 1 UNK 0.0997 37 C6 5.7572 12.3588 -0.7171 C.2 1 UNK 0.2340 38 C7 4.1693 7.1293 -0.7352 C.3 1 UNK -0.0231 39 C8 3.5796 6.8824 0.6659 C.3 1 UNK -0.0201 40 C9 8.0457 5.5521 0.7793 C.3 1 UNK 0.0996 41 C10 7.0048 6.1227 -0.1431 C.2 1 UNK 0.2340 42 C11 9.2018 6.5587 0.9710 C.3 1 UNK -0.0236 43 C12 2.2604 7.6620 0.8078 C.3 1 UNK 0.0646 44 C13 10.1873 6.5195 -0.2130 C.3 1 UNK -0.0446 45 C14 6.8879 14.4548 -0.3397 C.3 1 UNK 0.0879 46 C15 9.5393 7.1363 -1.4664 C.3 1 UNK -0.0626 47 C16 11.4540 7.3162 0.1498 C.3 1 UNK -0.0626 48 C17 9.4271 3.5721 0.9977 C.2 1 UNK 0.2343 49 C18 9.8319 2.2357 0.4459 C.3 1 UNK 0.1034 50 C19 7.6360 14.1559 0.9272 C.2 1 UNK 0.2277 51 C20 10.3742 2.3768 -0.9898 C.3 1 UNK -0.0006 52 C21 2.2559 10.0611 0.8261 C.cat 1 UNK 0.3410 53 C22 11.6717 3.1771 -0.9778 C.ar 1 UNK -0.0445 54 C23 7.6288 -0.8085 0.6820 C.3 1 UNK 0.1034 55 C24 8.8642 0.0447 0.7186 C.2 1 UNK 0.2343 56 C25 6.4299 -13.9807 1.2511 C.3 1 UNK 0.0998 57 C26 6.1099 -15.4840 1.0934 C.3 1 UNK -0.0177 58 C27 6.5416 -0.1752 1.5716 C.3 1 UNK -0.0007 59 C28 6.3073 -7.8488 -0.1465 C.3 1 UNK 0.1034 60 C29 4.6049 -15.6556 1.3899 C.3 1 UNK 0.0261 61 C30 7.2930 -11.3158 -1.2637 C.3 1 UNK 0.1048 62 C31 12.7719 2.7080 -0.2559 C.ar 1 UNK -0.0508 63 C32 11.7580 4.3773 -1.6880 C.ar 1 UNK -0.0579 64 C33 4.9662 -7.9292 0.6065 C.3 1 UNK 0.0013 65 C34 6.7531 -13.3399 -0.0694 C.2 1 UNK 0.2340 66 C35 7.5529 -4.5481 1.1800 C.3 1 UNK 0.1226 67 C36 4.1906 -14.2903 1.8484 C.2 1 UNK 0.2137 68 C37 13.9570 3.4468 -0.2345 C.ar 1 UNK -0.0176 69 C38 8.8249 -11.1812 -1.3486 C.3 1 UNK 0.0160 70 C39 6.6658 -9.9530 -1.2664 C.2 1 UNK 0.2343 71 C40 3.8876 -8.4463 -0.3367 C.ar 1 UNK -0.0201 72 C41 7.2216 -3.1876 0.6323 C.2 1 UNK 0.2362 73 C42 7.1887 -6.8575 0.5585 C.2 1 UNK 0.2343 74 C43 14.0420 4.6540 -0.9374 C.ar 1 UNK -0.0179 75 C44 5.1842 -0.7538 1.1947 C.ar 1 UNK -0.0449 76 C45 12.9430 5.1169 -1.6657 C.ar 1 UNK -0.0538 77 C46 3.5295 -9.7783 -0.5226 C.ar 1 UNK 0.0029 78 C47 7.2587 -4.5896 2.6926 C.3 1 UNK 0.0711 79 C48 3.0814 -7.6679 -1.1715 C.ar 1 UNK 0.0060 80 C49 2.5107 -9.7894 -1.4654 C.ar 1 UNK 0.0467 81 C50 9.4589 -12.5669 -1.2983 C.ar 1 UNK 0.0375 82 C51 15.0559 2.9783 0.4892 C.ar 1 UNK -0.0540 83 C52 15.2263 5.3941 -0.9096 C.ar 1 UNK -0.0540 84 C53 4.4873 -0.2393 0.0984 C.ar 1 UNK -0.0551 85 C54 4.6413 -1.8016 1.9430 C.ar 1 UNK -0.0551 86 C55 4.0179 -10.9506 0.0542 C.ar 1 UNK -0.0523 87 C56 16.2442 3.7123 0.5047 C.ar 1 UNK -0.0612 88 C57 1.9171 -10.9814 -1.8815 C.ar 1 UNK -0.0378 89 C58 16.3282 4.9205 -0.1924 C.ar 1 UNK -0.0612 90 C59 9.6758 -13.4310 -2.3691 C.ar 1 UNK 0.0485 91 C60 3.4410 -12.1518 -0.3744 C.ar 1 UNK -0.0611 92 C61 3.2578 -0.7931 -0.2673 C.ar 1 UNK -0.0199 93 C62 3.4214 -2.3676 1.5647 C.ar 1 UNK -0.0199 94 C63 2.4047 -12.1657 -1.3173 C.ar 1 UNK -0.0598 95 C64 2.7303 -1.8636 0.4596 C.ar 1 UNK 0.1169 96 C65 10.3763 -14.3806 -0.4687 C.ar 1 UNK 0.0935 97 H 5.6893 -4.3995 3.8817 H 1 UNK 0.2095 98 H1 1.0534 -2.0897 -0.6573 H 1 UNK 0.2921 99 H2 6.7058 7.7094 1.0893 H 1 UNK 0.1495 100 H3 4.8014 14.0683 -0.1720 H 1 UNK 0.1492 101 H4 8.1512 3.8930 -0.5472 H 1 UNK 0.1495 102 H5 2.8938 8.9667 2.3482 H 1 UNK 0.2578 103 H6 7.7855 1.6980 0.2362 H 1 UNK 0.1495 104 H7 9.1733 13.0533 1.6508 H 1 UNK 0.1450 105 H8 8.8793 12.8664 -0.0185 H 1 UNK 0.1450 106 H9 8.6124 -2.3095 1.8263 H 1 UNK 0.1495 107 H10 5.1173 -12.4703 2.0355 H 1 UNK 0.1494 108 H11 2.8663 11.1870 2.3422 H 1 UNK 0.2545 109 H12 2.3018 12.0394 0.9774 H 1 UNK 0.2545 110 H13 6.8185 -11.5057 0.8016 H 1 UNK 0.1495 111 H14 7.5182 -9.4704 0.5158 H 1 UNK 0.1495 112 H15 1.5972 9.2253 -0.8026 H 1 UNK 0.2545 113 H16 1.5916 10.9303 -0.7827 H 1 UNK 0.2545 114 H17 5.9655 -5.3350 0.0037 H 1 UNK 0.1496 115 H18 1.5918 -8.2456 -2.4961 H 1 UNK 0.1653 116 H19 9.8741 -12.7577 0.7251 H 1 UNK 0.1665 117 H20 4.0242 11.7094 0.2309 H 1 UNK 0.0597 118 H21 4.0069 13.0069 -2.2976 H 1 UNK 0.0288 119 H22 2.5994 12.2929 -1.5778 H 1 UNK 0.0288 120 H23 4.1273 11.3599 -3.8652 H 1 UNK 0.0281 121 H24 2.6034 10.7605 -3.2880 H 1 UNK 0.0281 122 H25 3.6595 8.9237 -2.3874 H 1 UNK 0.0465 123 H26 5.1494 9.4385 -3.0181 H 1 UNK 0.0465 124 H27 5.8999 7.9545 -1.6208 H 1 UNK 0.0594 125 H28 4.3677 6.1883 -1.2043 H 1 UNK 0.0289 126 H29 3.4639 7.6889 -1.3133 H 1 UNK 0.0289 127 H30 4.2733 7.2156 1.4093 H 1 UNK 0.0296 128 H31 3.3937 5.8369 0.7971 H 1 UNK 0.0296 129 H32 7.6090 5.3840 1.7416 H 1 UNK 0.0594 130 H33 9.7287 6.3158 1.8701 H 1 UNK 0.0290 131 H34 8.7844 7.5423 1.0278 H 1 UNK 0.0290 132 H35 1.8353 7.8215 -0.1611 H 1 UNK 0.0655 133 H36 1.5786 7.0991 1.4105 H 1 UNK 0.0655 134 H37 10.4439 5.5012 -0.4181 H 1 UNK 0.0296 135 H38 6.6363 15.4944 -0.3685 H 1 UNK 0.0558 136 H39 7.5019 14.2129 -1.1819 H 1 UNK 0.0558 137 H40 9.2798 8.1554 -1.2689 H 1 UNK 0.0232 138 H41 8.6571 6.5861 -1.7192 H 1 UNK 0.0232 139 H42 10.2308 7.0960 -2.2820 H 1 UNK 0.0232 140 H43 11.1898 8.3329 0.3535 H 1 UNK 0.0232 141 H44 12.1424 7.2837 -0.6687 H 1 UNK 0.0232 142 H45 11.9100 6.8857 1.0167 H 1 UNK 0.0232 143 H46 10.6054 1.8313 1.0649 H 1 UNK 0.0598 144 H47 9.6507 2.8829 -1.5942 H 1 UNK 0.0336 145 H48 10.5642 1.4036 -1.3919 H 1 UNK 0.0336 146 H49 7.2821 -0.8662 -0.3286 H 1 UNK 0.0598 147 H50 7.2797 -13.8238 1.8821 H 1 UNK 0.0595 148 H51 6.6892 -16.0581 1.7860 H 1 UNK 0.0292 149 H52 6.3472 -15.8247 0.1072 H 1 UNK 0.0292 150 H53 6.5319 0.8846 1.4246 H 1 UNK 0.0336 151 H54 6.7497 -0.3884 2.5993 H 1 UNK 0.0336 152 H55 6.1534 -7.5227 -1.1539 H 1 UNK 0.0598 153 H56 4.4453 -16.3835 2.1578 H 1 UNK 0.0359 154 H57 4.0469 -16.0029 0.5455 H 1 UNK 0.0359 155 H58 6.9421 -11.8734 -2.1068 H 1 UNK 0.0598 156 H59 12.7091 1.8169 0.2608 H 1 UNK 0.0626 157 H60 10.9472 4.7171 -2.2285 H 1 UNK 0.0620 158 H61 4.6956 -6.9558 0.9590 H 1 UNK 0.0337 159 H62 5.0626 -8.5946 1.4389 H 1 UNK 0.0337 160 H63 8.5930 -4.7372 1.0147 H 1 UNK 0.0618 161 H64 9.1781 -10.5970 -0.5247 H 1 UNK 0.0351 162 H65 9.0909 -10.6997 -2.2664 H 1 UNK 0.0351 163 H66 13.0067 6.0052 -2.1872 H 1 UNK 0.0624 164 H67 7.5380 -5.5465 3.0814 H 1 UNK 0.0580 165 H68 7.8208 -3.8207 3.1801 H 1 UNK 0.0580 166 H69 3.1033 -6.6403 -1.2636 H 1 UNK 0.0810 167 H70 14.9900 2.0909 1.0119 H 1 UNK 0.0624 168 H71 15.2875 6.2899 -1.4183 H 1 UNK 0.0624 169 H72 4.8801 0.5485 -0.4403 H 1 UNK 0.0621 170 H73 5.1405 -2.1566 2.7735 H 1 UNK 0.0621 171 H74 4.7682 -10.9332 0.7626 H 1 UNK 0.0624 172 H75 17.0601 3.3624 1.0309 H 1 UNK 0.0618 173 H76 1.1525 -10.9895 -2.5745 H 1 UNK 0.0638 174 H77 17.2054 5.4639 -0.1775 H 1 UNK 0.0618 175 H78 9.4609 -13.2736 -3.3661 H 1 UNK 0.0848 176 H79 3.7857 -13.0446 0.0117 H 1 UNK 0.0618 177 H80 2.7394 -0.4117 -1.0740 H 1 UNK 0.0654 178 H81 3.0307 -3.1578 2.1013 H 1 UNK 0.0654 179 H82 1.9924 -13.0680 -1.6017 H 1 UNK 0.0618 180 H83 10.7722 -15.0695 0.1899 H 1 UNK 0.1027 @BOND 1 35 1 2 2 37 2 2 3 41 3 2 4 48 4 2 5 50 5 2 6 55 6 2 7 65 7 2 8 67 8 2 9 70 9 2 10 72 10 2 11 73 11 2 12 78 12 1 13 95 13 1 14 14 31 1 15 14 34 1 16 35 14 am 17 15 36 1 18 41 15 am 19 37 16 am 20 16 45 1 21 17 40 1 22 48 17 am 23 43 18 1 24 18 52 1 25 19 49 1 26 55 19 am 27 50 20 am 28 54 21 1 29 21 72 am 30 56 22 1 31 22 67 am 32 52 23 1 33 61 24 1 34 24 65 am 35 59 25 1 36 25 70 am 37 52 26 2 38 66 27 1 39 27 73 am 40 79 28 ar 41 28 80 ar 42 81 29 ar 43 29 96 ar 44 90 30 ar 45 30 96 ar 46 31 32 1 47 31 37 1 48 33 32 1 49 34 33 1 50 36 35 1 51 36 38 1 52 38 39 1 53 39 43 1 54 40 41 1 55 40 42 1 56 42 44 1 57 44 46 1 58 44 47 1 59 45 50 1 60 49 48 1 61 49 51 1 62 51 53 1 63 53 62 ar 64 53 63 ar 65 54 55 1 66 58 54 1 67 56 57 1 68 65 56 1 69 57 60 1 70 75 58 1 71 59 64 1 72 73 59 1 73 60 67 1 74 61 69 1 75 70 61 1 76 62 68 ar 77 63 76 ar 78 64 71 1 79 72 66 1 80 66 78 1 81 68 74 ar 82 68 82 ar 83 69 81 1 84 71 77 ar 85 71 79 ar 86 76 74 ar 87 74 83 ar 88 84 75 ar 89 75 85 ar 90 77 80 ar 91 77 86 ar 92 80 88 ar 93 81 90 ar 94 82 87 ar 95 83 89 ar 96 92 84 ar 97 85 93 ar 98 86 91 ar 99 87 89 ar 100 88 94 ar 101 91 94 ar 102 92 95 ar 103 93 95 ar 104 12 97 1 105 13 98 1 106 15 99 1 107 16 100 1 108 17 101 1 109 18 102 1 110 19 103 1 111 20 104 1 112 20 105 1 113 21 106 1 114 22 107 1 115 23 108 1 116 23 109 1 117 24 110 1 118 25 111 1 119 26 112 1 120 26 113 1 121 27 114 1 122 28 115 1 123 29 116 1 124 31 117 1 125 32 118 1 126 32 119 1 127 33 120 1 128 33 121 1 129 34 122 1 130 34 123 1 131 36 124 1 132 38 125 1 133 38 126 1 134 39 127 1 135 39 128 1 136 40 129 1 137 42 130 1 138 42 131 1 139 43 132 1 140 43 133 1 141 44 134 1 142 45 135 1 143 45 136 1 144 46 137 1 145 46 138 1 146 46 139 1 147 47 140 1 148 47 141 1 149 47 142 1 150 49 143 1 151 51 144 1 152 51 145 1 153 54 146 1 154 56 147 1 155 57 148 1 156 57 149 1 157 58 150 1 158 58 151 1 159 59 152 1 160 60 153 1 161 60 154 1 162 61 155 1 163 62 156 1 164 63 157 1 165 64 158 1 166 64 159 1 167 66 160 1 168 69 161 1 169 69 162 1 170 76 163 1 171 78 164 1 172 78 165 1 173 79 166 1 174 82 167 1 175 83 168 1 176 84 169 1 177 85 170 1 178 86 171 1 179 87 172 1 180 88 173 1 181 89 174 1 182 90 175 1 183 91 176 1 184 92 177 1 185 93 178 1 186 94 179 1 187 96 180 1