REMARK Name = BDB033193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.651 1.710 -0.343 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.445 2.132 0.341 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.658 1.523 -0.851 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.263 0.054 -0.687 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.853 -0.060 0.359 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.775 1.076 0.346 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.871 1.767 -0.930 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.522 2.362 -1.354 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.975 1.777 -1.618 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.599 2.111 1.068 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.885 2.366 -0.098 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -4.336 3.245 -1.022 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -5.469 3.902 -0.736 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -6.198 3.775 0.378 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.730 2.879 1.268 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.211 1.249 2.056 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.379 -0.843 1.426 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.235 -0.104 1.782 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -3.039 -0.782 2.059 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -2.973 -2.172 1.967 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -4.121 -2.888 1.655 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -4.073 -4.226 1.617 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.326 -2.241 1.414 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.341 -0.076 0.069 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -6.698 -0.211 1.306 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -7.174 0.205 2.364 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -6.972 -0.655 -1.250 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -5.611 -0.220 -1.778 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -7.155 -2.170 -1.341 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -9.820 -0.200 0.178 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -8.593 0.694 0.091 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 3.051 0.827 1.028 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 4.309 0.419 0.210 0.00 0.00 +0.132 C ATOM 34 O LIG 1 5.408 0.405 1.145 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 6.536 -0.342 0.698 0.00 0.00 +0.180 C ATOM 36 C LIG 1 6.212 -1.845 0.619 0.00 0.00 +0.102 C ATOM 37 C LIG 1 4.723 -2.068 0.305 0.00 0.00 +0.025 C ATOM 38 C LIG 1 4.183 -0.918 -0.537 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 7.005 -2.504 -0.439 0.00 0.00 -0.185 NA ATOM 40 H LIG 1 6.914 -2.163 -1.395 0.00 0.00 +0.148 HD BRANCH 39 41 ATOM 41 S LIG 1 8.534 -3.096 -0.093 0.00 0.00 +0.062 S ATOM 42 O LIG 1 8.492 -3.820 1.154 0.00 0.00 -0.153 OA ATOM 43 O LIG 1 9.037 -3.672 -1.319 0.00 0.00 -0.153 OA BRANCH 41 44 ATOM 44 C LIG 1 9.575 -1.771 0.190 0.00 0.00 +0.142 A ATOM 45 C LIG 1 10.043 -0.842 -0.715 0.00 0.00 +0.136 A ATOM 46 N LIG 1 10.840 -0.003 0.006 0.00 0.00 -0.273 N ATOM 47 C LIG 1 11.595 1.123 -0.490 0.00 0.00 +0.172 C ATOM 48 N LIG 1 10.881 -0.301 1.321 0.00 0.00 -0.178 NA ATOM 49 C LIG 1 10.133 -1.405 1.422 0.00 0.00 +0.162 A ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11