REMARK Name = BDB054932 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.344 0.399 -0.620 0.00 0.00 +0.216 C ATOM 2 N LIG 1 3.348 -0.542 -0.844 0.00 0.00 -0.298 N ATOM 3 C LIG 1 2.056 -0.107 -1.391 0.00 0.00 +0.132 C ATOM 4 C LIG 1 0.838 -0.801 -0.730 0.00 0.00 +0.119 C ATOM 5 N LIG 1 1.044 -2.261 -0.567 0.00 0.00 -0.291 N ATOM 6 C LIG 1 -0.091 -3.050 -0.699 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -1.293 -2.513 -0.417 0.00 0.00 -0.198 NA ATOM 8 C LIG 1 -2.406 -3.272 -0.503 0.00 0.00 +0.147 A ATOM 9 N LIG 1 -3.689 -2.721 -0.244 0.00 0.00 -0.298 N ATOM 10 H LIG 1 -4.310 -3.430 0.134 0.00 0.00 +0.154 HD ATOM 11 C LIG 1 -4.112 -1.410 0.039 0.00 0.00 +0.036 A ATOM 12 C LIG 1 -3.347 -0.273 -0.198 0.00 0.00 +0.070 A ATOM 13 C LIG 1 -3.828 1.022 0.079 0.00 0.00 +0.144 A ATOM 14 O LIG 1 -2.920 2.034 -0.106 0.00 0.00 -0.488 OA ATOM 15 C LIG 1 -2.179 2.345 1.094 0.00 0.00 +0.257 C ATOM 16 C LIG 1 -1.137 1.301 1.504 0.00 0.00 +0.201 C ATOM 17 O LIG 1 -0.261 1.026 0.412 0.00 0.00 -0.375 OA ATOM 18 C LIG 1 -5.170 1.235 0.443 0.00 0.00 +0.081 A ATOM 19 N LIG 1 -5.811 2.520 0.546 0.00 0.00 -0.271 N ATOM 20 C LIG 1 -7.184 2.655 0.767 0.00 0.00 +0.220 C ATOM 21 C LIG 1 -8.013 1.404 0.636 0.00 0.00 +0.101 C ATOM 22 C LIG 1 -7.322 0.229 1.274 0.00 0.00 +0.046 C ATOM 23 O LIG 1 -7.743 3.735 0.967 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 -5.071 3.749 0.308 0.00 0.00 +0.138 C ATOM 25 C LIG 1 -5.939 0.086 0.709 0.00 0.00 -0.020 A ATOM 26 C LIG 1 -5.412 -1.207 0.512 0.00 0.00 +0.029 A ATOM 27 C LIG 1 -2.323 -4.602 -0.894 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 -3.691 -5.636 -1.023 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 -1.064 -5.079 -1.161 0.00 0.00 +0.137 A ATOM 30 N LIG 1 0.053 -4.332 -1.065 0.00 0.00 -0.221 NA ATOM 31 C LIG 1 2.301 -2.823 -1.058 0.00 0.00 +0.127 C ATOM 32 C LIG 1 0.524 -0.152 0.633 0.00 0.00 +0.184 C ATOM 33 C LIG 1 3.489 -1.976 -0.569 0.00 0.00 +0.127 C ATOM 34 O LIG 1 4.185 1.590 -0.880 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 35 ATOM 35 C LIG 1 5.641 -0.123 -0.007 0.00 0.00 +0.096 C BRANCH 35 36 ATOM 36 C LIG 1 6.721 0.948 0.195 0.00 0.00 +0.012 C BRANCH 36 38 ATOM 37 C LIG 1 8.808 2.083 -0.625 0.00 0.00 +0.007 C ATOM 38 C LIG 1 7.703 1.086 -0.986 0.00 0.00 -0.017 C ATOM 39 C LIG 1 7.027 1.518 -2.287 0.00 0.00 +0.007 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 3