REMARK Name = BDB007226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.398 0.759 -1.474 0.00 0.00 +0.163 A ATOM 2 C LIG 1 4.466 2.014 -2.091 0.00 0.00 +0.162 A ATOM 3 C LIG 1 3.277 2.712 -2.317 0.00 0.00 +0.053 A ATOM 4 C LIG 1 2.037 2.150 -1.968 0.00 0.00 -0.030 A ATOM 5 C LIG 1 0.777 2.933 -2.139 0.00 0.00 +0.132 C ATOM 6 C LIG 1 -0.478 2.107 -2.315 0.00 0.00 +0.225 C ATOM 7 N LIG 1 -0.547 0.870 -1.663 0.00 0.00 -0.260 N ATOM 8 C LIG 1 0.635 0.294 -0.970 0.00 0.00 +0.142 C ATOM 9 O LIG 1 -1.384 2.586 -3.002 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 1.972 0.882 -1.390 0.00 0.00 -0.015 A ATOM 11 C LIG 1 3.166 0.183 -1.159 0.00 0.00 +0.055 A ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 0.479 0.309 0.555 0.00 0.00 -0.022 A ATOM 13 C LIG 1 0.769 -0.848 1.298 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.655 -0.851 2.689 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.248 0.302 3.354 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 0.100 0.294 5.068 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -0.043 1.458 2.640 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.074 1.462 1.248 0.00 0.00 +0.007 A ENDBRANCH 8 12 BRANCH 7 19 ATOM 19 C LIG 1 -1.813 0.174 -1.527 0.00 0.00 +0.037 A ATOM 20 C LIG 1 -3.027 0.873 -1.509 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -4.247 0.218 -1.307 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -4.306 -1.169 -1.123 0.00 0.00 -0.027 A ATOM 23 C LIG 1 -3.103 -1.877 -1.151 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -1.881 -1.216 -1.346 0.00 0.00 +0.024 A BRANCH 22 25 ATOM 25 C LIG 1 -5.656 -1.820 -0.855 0.00 0.00 +0.103 C ATOM 26 C LIG 1 -5.754 -3.310 -1.209 0.00 0.00 +0.033 C BRANCH 25 27 ATOM 27 N LIG 1 -6.099 -1.592 0.532 0.00 0.00 -0.291 N ATOM 28 C LIG 1 -7.184 -0.750 0.772 0.00 0.00 +0.242 C ATOM 29 O LIG 1 -7.871 -0.258 -0.124 0.00 0.00 -0.273 OA ATOM 30 C LIG 1 -7.553 -0.524 2.253 0.00 0.00 +0.255 C ATOM 31 O LIG 1 -6.598 -0.832 3.255 0.00 0.00 -0.369 OA ATOM 32 C LIG 1 -5.942 -2.066 2.958 0.00 0.00 +0.179 C ATOM 33 C LIG 1 -5.199 -1.928 1.636 0.00 0.00 +0.136 C ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 7 19 BRANCH 2 34 ATOM 34 O LIG 1 5.717 2.479 -2.393 0.00 0.00 -0.491 OA ATOM 35 C LIG 1 5.800 3.604 -3.255 0.00 0.00 +0.277 C ENDBRANCH 2 34 BRANCH 1 36 ATOM 36 O LIG 1 5.553 0.059 -1.221 0.00 0.00 -0.485 OA BRANCH 36 37 ATOM 37 C LIG 1 5.841 -0.015 0.190 0.00 0.00 +0.170 C ATOM 38 C LIG 1 6.968 0.965 0.498 0.00 0.00 +0.052 C BRANCH 37 40 ATOM 39 C LIG 1 6.436 -1.761 1.962 0.00 0.00 +0.007 C ATOM 40 C LIG 1 6.237 -1.467 0.485 0.00 0.00 +0.041 C ENDBRANCH 37 40 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 8