REMARK Name = BDB044080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.438 -0.143 -1.175 0.00 0.00 +0.153 A ATOM 2 N LIG 1 -0.287 -0.141 -0.390 0.00 0.00 -0.245 N ATOM 3 C LIG 1 0.585 -1.239 -0.214 0.00 0.00 +0.323 C ATOM 4 N LIG 1 1.934 -0.894 -0.109 0.00 0.00 -0.281 N ATOM 5 C LIG 1 2.814 -1.953 0.383 0.00 0.00 +0.125 C ATOM 6 C LIG 1 4.194 -1.409 0.792 0.00 0.00 +0.103 C ATOM 7 N LIG 1 4.831 -0.660 -0.308 0.00 0.00 -0.297 NA ATOM 8 C LIG 1 3.952 0.432 -0.761 0.00 0.00 +0.103 C ATOM 9 C LIG 1 2.554 -0.078 -1.165 0.00 0.00 +0.125 C ATOM 10 O LIG 1 0.136 -2.373 -0.126 0.00 0.00 -0.249 OA ATOM 11 C LIG 1 -0.213 1.138 0.194 0.00 0.00 +0.086 A ATOM 12 C LIG 1 -1.233 1.855 -0.417 0.00 0.00 +0.098 A ATOM 13 N LIG 1 -1.928 1.076 -1.299 0.00 0.00 -0.226 NA ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 0.732 1.523 1.247 0.00 0.00 +0.001 A ATOM 15 C LIG 1 0.821 0.776 2.431 0.00 0.00 +0.011 A ATOM 16 C LIG 1 1.733 1.134 3.428 0.00 0.00 +0.020 A ATOM 17 C LIG 1 2.550 2.248 3.251 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 3.685 2.676 4.469 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 2.457 3.014 2.091 0.00 0.00 +0.020 A ATOM 20 C LIG 1 1.548 2.653 1.093 0.00 0.00 +0.011 A ENDBRANCH 11 14 BRANCH 12 21 ATOM 21 C LIG 1 -1.602 3.243 -0.193 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -1.898 4.056 -1.296 0.00 0.00 +0.011 A ATOM 23 C LIG 1 -2.262 5.393 -1.117 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.343 5.920 0.170 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -2.789 7.566 0.394 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -2.071 5.119 1.278 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -1.708 3.781 1.097 0.00 0.00 +0.011 A ENDBRANCH 12 21 BRANCH 1 31 ATOM 28 C LIG 1 -3.032 -3.547 -3.210 0.00 0.00 +0.124 A ATOM 29 C LIG 1 -3.304 -3.359 -1.855 0.00 0.00 +0.092 A ATOM 30 C LIG 1 -2.807 -2.229 -1.193 0.00 0.00 +0.135 A ATOM 31 C LIG 1 -1.987 -1.309 -1.861 0.00 0.00 +0.060 A ATOM 32 C LIG 1 -1.734 -1.493 -3.224 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -2.255 -2.605 -3.891 0.00 0.00 +0.046 A BRANCH 28 35 ATOM 34 C LIG 1 -4.217 -5.604 -3.324 0.00 0.00 +0.277 C ATOM 35 O LIG 1 -3.462 -4.593 -3.980 0.00 0.00 -0.495 OA ENDBRANCH 28 35 BRANCH 30 36 ATOM 36 O LIG 1 -3.059 -2.053 0.146 0.00 0.00 -0.489 OA BRANCH 36 37 ATOM 37 C LIG 1 -4.442 -1.774 0.421 0.00 0.00 +0.167 C ATOM 38 C LIG 1 -4.926 -2.794 1.446 0.00 0.00 +0.051 C ATOM 39 C LIG 1 -4.539 -0.361 0.987 0.00 0.00 +0.051 C ENDBRANCH 36 37 ENDBRANCH 30 36 ENDBRANCH 1 31 BRANCH 7 40 ATOM 40 C LIG 1 6.186 -0.198 0.022 0.00 0.00 +0.112 C BRANCH 40 41 ATOM 41 C LIG 1 6.351 0.793 1.188 0.00 0.00 +0.171 C BRANCH 41 42 ATOM 42 O LIG 1 7.725 1.138 1.352 0.00 0.00 -0.394 OA ATOM 43 H LIG 1 8.203 0.328 1.601 0.00 0.00 +0.209 HD ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 7 40 TORSDOF 9