@MOLECULE FDBD00002 175 180 0 0 0 SMALL USER_CHARGES @ATOM 1 O 15.1205 -6.6677 1.8576 O.2 1 UNK -0.2735 2 O1 16.2833 -4.7181 -0.2534 O.2 1 UNK -0.2722 3 O2 10.2953 -6.0632 0.9770 O.2 1 UNK -0.2738 4 O3 12.9014 0.8038 0.2692 O.3 1 UNK -0.3719 5 O4 9.5579 -1.9286 -1.3024 O.2 1 UNK -0.2737 6 O5 21.0087 -5.2485 -0.9712 O.2 1 UNK -0.2515 7 O6 10.4935 1.4402 1.8242 O.2 1 UNK -0.2738 8 O7 2.1316 9.8564 -2.1174 O.2 1 UNK -0.2738 9 O8 0.9627 14.0322 -1.6733 O.2 1 UNK -0.2758 10 O9 0.2645 6.0481 -0.2261 O.2 1 UNK -0.2738 11 O10 2.8916 2.1260 -1.3479 O.2 1 UNK -0.2738 12 O11 6.6706 3.9411 0.6769 O.2 1 UNK -0.2737 13 O12 3.9369 0.1771 0.4902 O.3 1 UNK -0.3927 14 O13 15.2437 3.4713 -0.7684 O.3 1 UNK -0.5068 15 N 14.9806 -7.0535 -0.3628 N.am 1 UNK -0.2883 16 N1 12.4079 -5.7611 0.2060 N.am 1 UNK -0.3025 17 N2 18.3304 -5.5895 -0.6402 N.am 1 UNK -0.2317 18 N3 11.0650 -3.0879 -0.0737 N.am 1 UNK -0.3024 19 N4 19.0116 -4.3091 -0.6027 N.am 1 UNK -0.2183 20 N5 14.5461 -10.0925 0.8445 N.pl3 1 UNK -0.1138 21 N6 10.0532 0.4172 -0.1521 N.am 1 UNK -0.3005 22 N7 0.4396 11.8723 -2.1723 N.am 1 UNK -0.3040 23 N8 0.9214 8.5811 -0.6907 N.am 1 UNK -0.3021 24 N9 20.9271 -3.0312 -0.7395 N.am 1 UNK -0.3122 25 N10 7.6983 2.0080 0.0941 N.am 1 UNK -0.3021 26 N11 2.3829 5.2473 -0.2952 N.am 1 UNK -0.3022 27 N12 4.1969 3.0639 0.2520 N.am 1 UNK -0.3006 28 N13 16.5128 -9.2190 1.5394 N.pl3 1 UNK -0.2893 29 N14 16.3756 -10.2825 -0.4335 N.pl3 1 UNK -0.2893 30 N15 1.3735 0.1413 2.4215 N.ar 1 UNK -0.3604 31 N16 2.6381 10.5051 1.0112 N.ar 1 UNK -0.3481 32 N17 4.4395 11.2563 0.1145 N.ar 1 UNK -0.2440 33 C 16.4192 -7.0685 -0.5325 C.3 1 UNK 0.1037 34 C1 16.5702 -7.6046 -1.9698 C.3 1 UNK -0.0243 35 C2 15.1676 -7.6145 -2.6177 C.3 1 UNK -0.0350 36 C3 14.1402 -7.2716 -1.5215 C.3 1 UNK 0.0156 37 C4 14.4412 -6.8495 0.8604 C.2 1 UNK 0.2365 38 C5 12.9454 -6.8418 1.0133 C.3 1 UNK 0.0997 39 C6 16.9998 -5.6837 -0.4623 C.2 1 UNK 0.2496 40 C7 12.3553 -8.2006 0.5811 C.3 1 UNK -0.0230 41 C8 12.4196 -9.2232 1.7335 C.3 1 UNK -0.0165 42 C9 10.6129 -4.3566 -0.6145 C.3 1 UNK 0.0997 43 C10 11.0931 -5.4729 0.2668 C.2 1 UNK 0.2340 44 C11 11.1214 -4.5298 -2.0606 C.3 1 UNK -0.0236 45 C12 10.3576 -5.6591 -2.7797 C.3 1 UNK -0.0446 46 C13 13.8733 -9.6316 2.0461 C.3 1 UNK 0.1048 47 C14 10.6228 -5.5675 -4.2940 C.3 1 UNK -0.0626 48 C15 10.8319 -7.0328 -2.2680 C.3 1 UNK -0.0626 49 C16 10.4637 -1.9544 -0.4839 C.2 1 UNK 0.2362 50 C17 10.9604 -0.6784 0.1350 C.3 1 UNK 0.1229 51 C18 12.3586 -0.3350 -0.4141 C.3 1 UNK 0.0752 52 C19 20.3445 -4.2429 -0.7797 C.2 1 UNK 0.3134 53 C20 -0.0093 10.6599 -1.5175 C.3 1 UNK 0.0998 54 C21 13.6427 0.4213 1.4386 C.3 1 UNK 0.0613 55 C22 9.0195 2.5475 0.3575 C.3 1 UNK 0.1034 56 C23 9.9239 1.4130 0.7455 C.2 1 UNK 0.2343 57 C24 15.8058 -9.8627 0.6566 C.cat 1 UNK 0.3765 58 C25 -0.3199 11.1247 -0.0773 C.3 1 UNK -0.0177 59 C26 2.0035 7.6231 -0.5371 C.3 1 UNK 0.1048 60 C27 1.9401 3.8797 -0.0964 C.3 1 UNK 0.1034 61 C28 0.2086 12.5674 0.0604 C.3 1 UNK 0.0261 62 C29 9.5414 3.2734 -0.9019 C.3 1 UNK -0.0007 63 C30 1.5219 3.6749 1.3743 C.3 1 UNK 0.0013 64 C31 1.1128 9.6610 -1.4735 C.2 1 UNK 0.2340 65 C32 0.5827 12.9200 -1.3468 C.2 1 UNK 0.2137 66 C33 2.8776 8.0022 0.6756 C.3 1 UNK 0.0160 67 C34 5.2890 2.1426 -0.0081 C.3 1 UNK 0.1226 68 C35 1.4661 6.2342 -0.3383 C.2 1 UNK 0.2343 69 C36 12.7578 -0.3137 2.4652 C.3 1 UNK -0.0363 70 C37 14.8321 -0.4792 1.0509 C.3 1 UNK -0.0363 71 C38 14.1915 1.7005 2.0964 C.3 1 UNK -0.0363 72 C39 1.2326 2.2002 1.6373 C.ar 1 UNK -0.0201 73 C40 3.0571 2.9428 -0.4562 C.2 1 UNK 0.2343 74 C41 6.6153 2.7853 0.2872 C.2 1 UNK 0.2362 75 C42 11.0644 3.3779 -0.8887 C.ar 1 UNK -0.0449 76 C43 0.2078 1.4495 1.0689 C.ar 1 UNK 0.0029 77 C44 3.3383 9.4510 0.5594 C.ar 1 UNK 0.0375 78 C45 1.9546 1.3588 2.4887 C.ar 1 UNK 0.0060 79 C46 0.3236 0.1640 1.5798 C.ar 1 UNK 0.0467 80 C47 5.1154 0.8904 0.8738 C.3 1 UNK 0.0711 81 C48 -0.7924 1.7969 0.1604 C.ar 1 UNK -0.0523 82 C49 11.7164 4.0675 0.1361 C.ar 1 UNK -0.0551 83 C50 11.8051 2.7707 -1.9065 C.ar 1 UNK -0.0551 84 C51 -0.5591 -0.8504 1.2087 C.ar 1 UNK -0.0378 85 C52 4.5171 9.9172 -0.0192 C.ar 1 UNK 0.0485 86 C53 -1.6775 0.7820 -0.2212 C.ar 1 UNK -0.0611 87 C54 -1.5632 -0.5169 0.2926 C.ar 1 UNK -0.0598 88 C55 13.1128 4.0990 0.1749 C.ar 1 UNK -0.0199 89 C56 13.2012 2.8126 -1.8735 C.ar 1 UNK -0.0199 90 C57 3.3061 11.6402 0.7358 C.ar 1 UNK 0.0935 91 C58 13.8548 3.4612 -0.8228 C.ar 1 UNK 0.1169 92 H 3.8374 -0.6082 1.0509 H 1 UNK 0.2095 93 H1 15.6818 3.9064 -0.0636 H 1 UNK 0.2921 94 H2 13.0014 -5.2414 -0.3830 H 1 UNK 0.1495 95 H3 18.8535 -6.4082 -0.7994 H 1 UNK 0.1729 96 H4 11.7988 -3.0562 0.5819 H 1 UNK 0.1495 97 H5 18.4966 -3.4846 -0.4471 H 1 UNK 0.1744 98 H6 9.5392 0.4324 -0.9916 H 1 UNK 0.1496 99 H7 0.6234 11.9226 -3.1382 H 1 UNK 0.1494 100 H8 0.0623 8.4432 -0.2301 H 1 UNK 0.1495 101 H9 21.9000 -2.9484 -0.8653 H 1 UNK 0.1465 102 H10 20.3806 -2.2271 -0.5843 H 1 UNK 0.1465 103 H11 7.5944 1.0818 -0.2230 H 1 UNK 0.1495 104 H12 3.3406 5.4515 -0.3973 H 1 UNK 0.1495 105 H13 4.2881 3.7665 0.9356 H 1 UNK 0.1496 106 H14 16.0905 -8.8969 2.3684 H 1 UNK 0.2546 107 H15 17.4699 -9.0541 1.3783 H 1 UNK 0.2546 108 H16 15.8494 -10.7704 -1.1075 H 1 UNK 0.2546 109 H17 17.3334 -10.1126 -0.5852 H 1 UNK 0.2546 110 H18 1.6760 -0.6525 2.9191 H 1 UNK 0.1653 111 H19 1.7699 10.4547 1.4727 H 1 UNK 0.1665 112 H20 16.9182 -7.6410 0.2212 H 1 UNK 0.0597 113 H21 16.9687 -8.5974 -1.9484 H 1 UNK 0.0288 114 H22 17.2382 -6.9861 -2.5321 H 1 UNK 0.0288 115 H23 14.9598 -8.5835 -3.0211 H 1 UNK 0.0281 116 H24 15.1181 -6.9004 -3.4130 H 1 UNK 0.0281 117 H25 13.5885 -6.3894 -1.7708 H 1 UNK 0.0465 118 H26 13.4014 -8.0318 -1.3760 H 1 UNK 0.0465 119 H27 12.6806 -6.6872 2.0384 H 1 UNK 0.0594 120 H28 12.9137 -8.5757 -0.2510 H 1 UNK 0.0289 121 H29 11.3302 -8.0563 0.3105 H 1 UNK 0.0289 122 H30 11.8655 -10.0954 1.4557 H 1 UNK 0.0298 123 H31 12.0027 -8.7697 2.6084 H 1 UNK 0.0298 124 H32 9.5434 -4.3769 -0.6393 H 1 UNK 0.0594 125 H33 12.1638 -4.7701 -2.0391 H 1 UNK 0.0290 126 H34 10.9600 -3.6152 -2.5920 H 1 UNK 0.0290 127 H35 9.3115 -5.5525 -2.5817 H 1 UNK 0.0296 128 H36 14.3984 -8.7870 2.4408 H 1 UNK 0.0693 129 H37 13.8611 -10.4279 2.7607 H 1 UNK 0.0693 130 H38 11.6710 -5.6754 -4.4797 H 1 UNK 0.0232 131 H39 10.2922 -4.6168 -4.6571 H 1 UNK 0.0232 132 H40 10.0894 -6.3466 -4.7973 H 1 UNK 0.0232 133 H41 11.8779 -7.1445 -2.4636 H 1 UNK 0.0232 134 H42 10.2904 -7.8069 -2.7704 H 1 UNK 0.0232 135 H43 10.6568 -7.1009 -1.2146 H 1 UNK 0.0232 136 H44 11.0134 -0.8195 1.1943 H 1 UNK 0.0618 137 H45 13.0082 -1.1733 -0.2722 H 1 UNK 0.0583 138 H46 12.2744 -0.1056 -1.4558 H 1 UNK 0.0583 139 H47 -0.8396 10.2009 -2.0123 H 1 UNK 0.0595 140 H48 8.9874 3.2584 1.1565 H 1 UNK 0.0598 141 H49 0.1699 10.4860 0.6277 H 1 UNK 0.0292 142 H50 -1.3716 11.0854 0.1160 H 1 UNK 0.0292 143 H51 2.5919 7.6445 -1.4305 H 1 UNK 0.0598 144 H52 1.0960 3.6782 -0.7223 H 1 UNK 0.0598 145 H53 1.0605 12.6057 0.7067 H 1 UNK 0.0359 146 H54 -0.5038 13.2401 0.4904 H 1 UNK 0.0359 147 H55 9.1244 4.2583 -0.9349 H 1 UNK 0.0336 148 H56 9.2483 2.7101 -1.7631 H 1 UNK 0.0336 149 H57 0.6418 4.2494 1.5751 H 1 UNK 0.0337 150 H58 2.3191 3.9944 2.0125 H 1 UNK 0.0337 151 H59 3.7333 7.3607 0.7090 H 1 UNK 0.0351 152 H60 2.3017 7.8894 1.5703 H 1 UNK 0.0351 153 H61 5.2696 1.8702 -1.0427 H 1 UNK 0.0618 154 H62 12.3670 -1.2070 2.0245 H 1 UNK 0.0257 155 H63 11.9491 0.3223 2.7591 H 1 UNK 0.0257 156 H64 13.3432 -0.5665 3.3245 H 1 UNK 0.0257 157 H65 14.4671 -1.3741 0.5916 H 1 UNK 0.0257 158 H66 15.3900 -0.7307 1.9286 H 1 UNK 0.0257 159 H67 15.4649 0.0421 0.3633 H 1 UNK 0.0257 160 H68 13.3771 2.3375 2.3719 H 1 UNK 0.0257 161 H69 14.8268 2.2129 1.4046 H 1 UNK 0.0257 162 H70 14.7520 1.4401 2.9699 H 1 UNK 0.0257 163 H71 2.7745 1.6181 3.0593 H 1 UNK 0.0810 164 H72 5.9677 0.2543 0.7565 H 1 UNK 0.0580 165 H73 5.0239 1.1927 1.8961 H 1 UNK 0.0580 166 H74 -0.8756 2.7557 -0.2122 H 1 UNK 0.0624 167 H75 11.1679 4.5528 0.8632 H 1 UNK 0.0621 168 H76 11.3211 2.2917 -2.6819 H 1 UNK 0.0621 169 H77 -0.4754 -1.8046 1.5927 H 1 UNK 0.0638 170 H78 5.2746 9.3648 -0.4505 H 1 UNK 0.0848 171 H79 -2.4299 0.9945 -0.8949 H 1 UNK 0.0618 172 H80 -2.2325 -1.2416 -0.0105 H 1 UNK 0.0618 173 H81 13.5964 4.5935 0.9408 H 1 UNK 0.0654 174 H82 13.7492 2.3648 -2.6246 H 1 UNK 0.0654 175 H83 3.0119 12.6048 0.9548 H 1 UNK 0.1027 @BOND 1 37 1 2 2 39 2 2 3 43 3 2 4 51 4 1 5 4 54 1 6 49 5 2 7 52 6 2 8 56 7 2 9 64 8 2 10 65 9 2 11 68 10 2 12 73 11 2 13 74 12 2 14 80 13 1 15 91 14 1 16 15 33 1 17 15 36 1 18 37 15 am 19 43 16 am 20 17 19 1 21 39 17 am 22 49 18 am 23 19 52 am 24 46 20 1 25 20 57 2 26 56 21 am 27 53 22 1 28 22 65 am 29 23 64 am 30 52 24 am 31 25 74 am 32 26 68 am 33 27 73 am 34 57 28 1 35 57 29 1 36 78 30 ar 37 30 79 ar 38 77 31 ar 39 31 90 ar 40 85 32 ar 41 32 90 ar 42 33 34 1 43 33 39 1 44 35 34 1 45 36 35 1 46 16 38 1 47 38 37 1 48 38 40 1 49 40 41 1 50 41 46 1 51 18 42 1 52 42 43 1 53 42 44 1 54 44 45 1 55 45 47 1 56 45 48 1 57 21 50 1 58 50 49 1 59 50 51 1 60 53 58 1 61 64 53 1 62 54 69 1 63 54 70 1 64 54 71 1 65 55 25 1 66 55 56 1 67 62 55 1 68 58 61 1 69 59 23 1 70 59 66 1 71 68 59 1 72 60 26 1 73 60 63 1 74 73 60 1 75 61 65 1 76 75 62 1 77 63 72 1 78 66 77 1 79 67 27 1 80 74 67 1 81 67 80 1 82 72 76 ar 83 72 78 ar 84 82 75 ar 85 75 83 ar 86 76 79 ar 87 76 81 ar 88 77 85 ar 89 79 84 ar 90 81 86 ar 91 88 82 ar 92 83 89 ar 93 84 87 ar 94 86 87 ar 95 88 91 ar 96 89 91 ar 97 13 92 1 98 14 93 1 99 16 94 1 100 17 95 1 101 18 96 1 102 19 97 1 103 21 98 1 104 22 99 1 105 23 100 1 106 24 101 1 107 24 102 1 108 25 103 1 109 26 104 1 110 27 105 1 111 28 106 1 112 28 107 1 113 29 108 1 114 29 109 1 115 30 110 1 116 31 111 1 117 33 112 1 118 34 113 1 119 34 114 1 120 35 115 1 121 35 116 1 122 36 117 1 123 36 118 1 124 38 119 1 125 40 120 1 126 40 121 1 127 41 122 1 128 41 123 1 129 42 124 1 130 44 125 1 131 44 126 1 132 45 127 1 133 46 128 1 134 46 129 1 135 47 130 1 136 47 131 1 137 47 132 1 138 48 133 1 139 48 134 1 140 48 135 1 141 50 136 1 142 51 137 1 143 51 138 1 144 53 139 1 145 55 140 1 146 58 141 1 147 58 142 1 148 59 143 1 149 60 144 1 150 61 145 1 151 61 146 1 152 62 147 1 153 62 148 1 154 63 149 1 155 63 150 1 156 66 151 1 157 66 152 1 158 67 153 1 159 69 154 1 160 69 155 1 161 69 156 1 162 70 157 1 163 70 158 1 164 70 159 1 165 71 160 1 166 71 161 1 167 71 162 1 168 78 163 1 169 80 164 1 170 80 165 1 171 81 166 1 172 82 167 1 173 83 168 1 174 84 169 1 175 85 170 1 176 86 171 1 177 87 172 1 178 88 173 1 179 89 174 1 180 90 175 1