REMARK Name = BDB033362 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.818 -2.605 -0.960 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -4.784 -2.028 0.363 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -3.302 -1.669 0.091 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -2.324 -2.754 0.561 0.00 0.00 +0.025 C ATOM 5 C LIG 1 -0.880 -2.287 0.378 0.00 0.00 +0.085 C ATOM 6 N LIG 1 -0.580 -0.990 1.002 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 -1.758 -0.310 1.550 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -2.876 -0.258 0.510 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -3.732 -1.760 -1.393 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -6.903 -1.742 -1.968 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -5.995 -2.772 -1.723 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -6.190 -4.013 -2.221 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -7.308 -4.223 -2.929 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -8.256 -3.315 -3.194 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -8.033 -2.087 -2.688 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -6.684 -0.492 -1.452 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -7.972 1.514 -1.647 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -7.072 0.593 -2.200 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -6.514 0.835 -3.460 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -6.894 1.973 -4.173 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -7.820 2.859 -3.624 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -8.180 3.945 -4.319 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -8.372 2.639 -2.368 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.809 1.426 0.820 0.00 0.00 -0.290 N ATOM 25 C LIG 1 -8.582 1.262 -0.333 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -9.758 0.914 -0.344 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -9.587 1.980 2.502 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -8.389 1.101 2.140 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -8.724 -0.388 2.263 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -6.495 2.101 0.828 0.00 0.00 +0.180 C BRANCH 30 31 ATOM 31 C LIG 1 -6.565 3.585 1.181 0.00 0.00 +0.358 C ATOM 32 F LIG 1 -5.368 4.165 0.910 0.00 0.00 -0.208 F ATOM 33 F LIG 1 -6.771 3.735 2.513 0.00 0.00 -0.208 F ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 0.505 -1.058 2.002 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 1.899 -1.396 1.415 0.00 0.00 +0.132 C ATOM 36 O LIG 1 2.357 -0.305 0.599 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 3.605 -0.590 -0.034 0.00 0.00 +0.180 C ATOM 38 C LIG 1 4.716 -0.811 1.002 0.00 0.00 +0.103 C ATOM 39 C LIG 1 4.298 -1.905 1.989 0.00 0.00 +0.025 C ATOM 40 C LIG 1 2.906 -1.624 2.550 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 5.966 -1.204 0.311 0.00 0.00 -0.174 NA ATOM 42 H LIG 1 6.044 -2.208 0.146 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 7.423 -0.669 0.938 0.00 0.00 +0.097 S ATOM 44 O LIG 1 7.280 -0.512 2.363 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 8.425 -1.539 0.370 0.00 0.00 -0.141 OA BRANCH 43 46 ATOM 46 N LIG 1 7.551 0.829 0.215 0.00 0.00 -0.167 NA ATOM 47 C LIG 1 6.754 1.950 0.721 0.00 0.00 +0.133 C BRANCH 46 48 ATOM 48 C LIG 1 7.827 0.880 -1.243 0.00 0.00 +0.138 C BRANCH 48 49 ATOM 49 C LIG 1 9.334 0.905 -1.529 0.00 0.00 +0.177 C BRANCH 49 50 ATOM 50 O LIG 1 9.918 2.152 -1.132 0.00 0.00 -0.374 OA BRANCH 50 51 ATOM 51 C LIG 1 10.553 2.096 0.147 0.00 0.00 +0.195 C BRANCH 51 52 ATOM 52 C LIG 1 11.934 1.496 0.047 0.00 0.00 -0.022 A ATOM 53 C LIG 1 12.925 2.123 -0.721 0.00 0.00 +0.006 A ATOM 54 C LIG 1 14.203 1.571 -0.814 0.00 0.00 +0.000 A ATOM 55 C LIG 1 14.502 0.385 -0.144 0.00 0.00 +0.000 A ATOM 56 C LIG 1 13.524 -0.248 0.621 0.00 0.00 +0.000 A ATOM 57 C LIG 1 12.245 0.304 0.718 0.00 0.00 +0.006 A ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 46 48 ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 17