REMARK Name = BDB010664 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.480 -0.601 0.466 0.00 0.00 +0.106 A ATOM 2 C LIG 1 1.318 -1.022 -0.174 0.00 0.00 +0.116 A ATOM 3 C LIG 1 0.965 -2.362 -0.108 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.146 -2.629 -0.844 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 -0.533 -1.476 -1.333 0.00 0.00 +0.201 A ATOM 6 N LIG 1 1.650 -3.295 0.572 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 2.718 -2.800 1.196 0.00 0.00 +0.202 A ATOM 8 N LIG 1 0.305 -0.454 -0.920 0.00 0.00 -0.308 N ATOM 9 N LIG 1 3.165 -1.522 1.189 0.00 0.00 -0.222 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.597 1.319 -0.696 0.00 0.00 +0.224 A ATOM 11 C LIG 1 3.041 0.741 0.451 0.00 0.00 +0.065 A ATOM 12 C LIG 1 3.084 1.503 1.630 0.00 0.00 +0.037 A ATOM 13 C LIG 1 3.618 2.787 1.612 0.00 0.00 +0.060 A ATOM 14 CL LIG 1 3.647 3.741 3.036 0.00 0.00 -0.082 Cl ATOM 15 C LIG 1 4.113 3.276 0.416 0.00 0.00 +0.134 A ATOM 16 N LIG 1 4.112 2.572 -0.741 0.00 0.00 -0.219 NA BRANCH 10 18 ATOM 17 C LIG 1 4.290 1.176 -2.936 0.00 0.00 +0.279 C ATOM 18 O LIG 1 3.591 0.565 -1.855 0.00 0.00 -0.479 OA ENDBRANCH 10 18 ENDBRANCH 1 11 BRANCH 7 19 ATOM 19 C LIG 1 3.534 -3.744 1.992 0.00 0.00 +0.220 A ATOM 20 N LIG 1 4.642 -3.293 2.605 0.00 0.00 -0.269 N ATOM 21 H LIG 1 5.009 -2.357 2.587 0.00 0.00 +0.174 HD ATOM 22 C LIG 1 5.186 -4.336 3.244 0.00 0.00 +0.440 A ATOM 23 O LIG 1 6.208 -4.312 3.911 0.00 0.00 -0.221 OA ATOM 24 O LIG 1 4.400 -5.439 3.023 0.00 0.00 -0.295 OA ATOM 25 N LIG 1 3.318 -5.004 2.189 0.00 0.00 -0.051 NA ENDBRANCH 7 19 BRANCH 5 26 ATOM 26 N LIG 1 -1.559 -1.258 -2.209 0.00 0.00 -0.289 N ATOM 27 C LIG 1 -2.836 -2.016 -1.961 0.00 0.00 +0.132 C ATOM 28 C LIG 1 -2.799 -3.383 -2.688 0.00 0.00 +0.187 C ATOM 29 O LIG 1 -2.734 -3.247 -4.125 0.00 0.00 -0.376 OA ATOM 30 C LIG 1 -2.199 -1.986 -4.550 0.00 0.00 +0.179 C ATOM 31 C LIG 1 -1.095 -1.452 -3.625 0.00 0.00 +0.136 C BRANCH 27 32 ATOM 32 C LIG 1 -3.296 -2.045 -0.509 0.00 0.00 -0.025 A ATOM 33 C LIG 1 -2.944 -3.079 0.372 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -3.394 -3.077 1.695 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.207 -2.046 2.157 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.569 -1.012 1.298 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.116 -1.011 -0.023 0.00 0.00 +0.005 A ENDBRANCH 27 32 ENDBRANCH 5 26 BRANCH 8 38 ATOM 38 C LIG 1 0.117 0.954 -1.228 0.00 0.00 +0.128 C BRANCH 38 39 ATOM 39 C LIG 1 -0.283 1.826 -0.024 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -1.695 1.501 0.479 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -2.116 2.414 1.629 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.001 3.895 1.252 0.00 0.00 -0.014 C ATOM 43 C LIG 1 -2.375 4.784 2.437 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -0.587 4.220 0.757 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -0.174 3.312 -0.399 0.00 0.00 +0.005 C ENDBRANCH 38 39 ENDBRANCH 8 38 TORSDOF 7