REMARK Name = BDB040502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.059 0.385 -0.384 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -1.643 -0.873 -0.549 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -3.022 -1.056 -0.377 0.00 0.00 +0.047 A ATOM 4 CL LIG 1 -3.612 -2.661 -0.659 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 -3.869 0.013 -0.017 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -3.264 1.281 0.133 0.00 0.00 +0.047 A ATOM 7 CL LIG 1 -4.161 2.713 0.513 0.00 0.00 -0.083 Cl ATOM 8 C LIG 1 -1.883 1.458 -0.040 0.00 0.00 +0.025 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -5.367 -0.212 0.185 0.00 0.00 +0.108 C ATOM 10 C LIG 1 -5.887 0.300 1.527 0.00 0.00 +0.227 C ATOM 11 O LIG 1 -5.237 0.235 2.568 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 -7.177 0.773 1.542 0.00 0.00 -0.256 N ATOM 13 H LIG 1 -7.515 1.095 2.438 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 -8.122 0.668 0.553 0.00 0.00 +0.219 C ATOM 15 O LIG 1 -9.292 0.975 0.760 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 -7.664 0.075 -0.756 0.00 0.00 +0.097 C ATOM 17 C LIG 1 -6.184 0.333 -0.991 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 0.426 0.566 -0.547 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 2.464 -0.132 0.825 0.00 0.00 +0.225 C ATOM 20 N LIG 1 1.131 0.052 0.605 0.00 0.00 -0.310 N ATOM 21 H LIG 1 0.650 0.161 1.492 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 2.778 -0.217 2.018 0.00 0.00 -0.275 OA BRANCH 19 23 ATOM 23 C LIG 1 3.505 -0.286 -0.321 0.00 0.00 +0.083 C ATOM 24 C LIG 1 3.147 -1.487 -1.218 0.00 0.00 +0.027 C ATOM 25 C LIG 1 3.551 0.998 -1.176 0.00 0.00 +0.027 C BRANCH 23 29 ATOM 26 C LIG 1 8.286 0.861 -0.077 0.00 0.00 +0.088 C ATOM 27 C LIG 1 7.171 -0.047 0.335 0.00 0.00 +0.126 A ATOM 28 N LIG 1 5.938 0.225 -0.138 0.00 0.00 -0.236 NA ATOM 29 C LIG 1 4.913 -0.566 0.263 0.00 0.00 +0.059 A ATOM 30 C LIG 1 5.140 -1.635 1.118 0.00 0.00 +0.044 A ATOM 31 C LIG 1 6.432 -1.823 1.553 0.00 0.00 +0.114 A ATOM 32 N LIG 1 7.464 -1.050 1.179 0.00 0.00 -0.241 NA ENDBRANCH 23 29 ENDBRANCH 19 23 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5