REMARK Name = BDB005204 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.149 -1.110 0.531 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -2.065 -0.012 1.104 0.00 0.00 +0.094 C ATOM 3 C LIG 1 -3.471 0.028 0.543 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -4.389 -0.041 1.594 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -5.756 0.003 1.398 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -6.204 0.116 0.080 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.297 0.176 -0.995 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -7.896 0.190 -0.236 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.718 -0.165 2.803 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -4.152 -0.271 3.710 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.914 0.132 -0.767 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -2.342 -0.215 2.620 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -1.514 -0.381 3.505 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -1.266 1.276 0.808 0.00 0.00 +0.040 C ATOM 15 C LIG 1 0.204 0.809 0.792 0.00 0.00 +0.145 C ATOM 16 N LIG 1 0.203 -0.677 0.969 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 0.275 -0.854 1.982 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 18 ATOM 18 C LIG 1 0.933 1.123 -0.537 0.00 0.00 +0.231 C ATOM 19 N LIG 1 2.236 0.652 -0.536 0.00 0.00 -0.311 N ATOM 20 H LIG 1 2.397 -0.101 0.122 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 0.428 1.723 -1.478 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 3.091 0.727 -1.710 0.00 0.00 +0.073 C ATOM 23 C LIG 1 3.028 -0.585 -2.520 0.00 0.00 +0.025 C ATOM 24 C LIG 1 4.126 -1.557 -2.097 0.00 0.00 +0.033 C ATOM 25 C LIG 1 5.525 -0.968 -2.316 0.00 0.00 +0.115 C ATOM 26 C LIG 1 5.559 0.563 -2.252 0.00 0.00 +0.033 C ATOM 27 C LIG 1 4.518 1.095 -1.273 0.00 0.00 +0.025 C BRANCH 25 28 ATOM 28 O LIG 1 6.397 -1.475 -1.304 0.00 0.00 -0.392 OA ATOM 29 H LIG 1 6.503 -2.432 -1.446 0.00 0.00 +0.210 HD ENDBRANCH 25 28 ENDBRANCH 19 22 ENDBRANCH 15 18 BRANCH 1 30 ATOM 30 C LIG 1 -1.469 -2.550 0.980 0.00 0.00 +0.026 C BRANCH 30 32 ATOM 31 C LIG 1 -1.604 -3.759 -1.254 0.00 0.00 +0.010 C ATOM 32 C LIG 1 -0.885 -3.701 0.107 0.00 0.00 -0.036 C ATOM 33 C LIG 1 -1.142 -5.034 0.843 0.00 0.00 +0.010 C ATOM 34 C LIG 1 0.629 -3.563 -0.129 0.00 0.00 +0.010 C ENDBRANCH 30 32 ENDBRANCH 1 30 BRANCH 14 35 ATOM 35 C LIG 1 -1.524 2.451 1.773 0.00 0.00 +0.042 C BRANCH 35 36 ATOM 36 C LIG 1 -0.740 3.698 1.437 0.00 0.00 -0.047 A ATOM 37 C LIG 1 -0.981 4.402 0.248 0.00 0.00 +0.003 A ATOM 38 C LIG 1 -0.241 5.546 -0.058 0.00 0.00 +0.000 A ATOM 39 C LIG 1 0.743 6.001 0.820 0.00 0.00 +0.000 A ATOM 40 C LIG 1 0.987 5.314 2.008 0.00 0.00 +0.000 A ATOM 41 C LIG 1 0.247 4.171 2.317 0.00 0.00 +0.003 A ENDBRANCH 35 36 ENDBRANCH 14 35 TORSDOF 7