REMARK Name = BDB011248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.987 0.399 -0.453 0.00 0.00 +0.054 A ATOM 2 N LIG 1 1.073 -0.555 0.000 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.164 -0.142 -0.404 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.561 -0.618 -0.265 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.270 0.420 -1.094 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.363 1.413 -1.576 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.575 2.405 -2.253 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.063 1.006 -1.124 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.279 1.373 -1.163 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.639 0.385 -1.378 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.300 1.401 -1.967 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.663 1.369 -2.232 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.268 2.536 -2.857 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.469 0.280 -1.897 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.680 0.236 -2.099 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -5.743 -0.865 -1.266 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -6.638 -2.280 -0.858 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.424 -0.794 -1.039 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.023 -0.650 1.185 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -2.319 -1.880 1.799 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.730 -1.932 3.134 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.846 -0.755 3.869 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.348 -0.821 5.513 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.555 0.473 3.283 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.144 0.526 1.949 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 4.321 -0.197 -1.145 0.00 0.00 +0.129 A ATOM 27 C LIG 1 3.432 0.380 -0.223 0.00 0.00 +0.041 A ATOM 28 C LIG 1 3.951 1.019 0.911 0.00 0.00 +0.028 A ATOM 29 C LIG 1 5.333 1.039 1.145 0.00 0.00 +0.060 A ATOM 30 C LIG 1 6.203 0.425 0.235 0.00 0.00 +0.018 A ATOM 31 C LIG 1 5.697 -0.196 -0.907 0.00 0.00 +0.047 A BRANCH 26 33 ATOM 32 C LIG 1 4.049 -0.063 -3.426 0.00 0.00 +0.277 C ATOM 33 O LIG 1 3.835 -0.847 -2.252 0.00 0.00 -0.494 OA ENDBRANCH 26 33 BRANCH 29 34 ATOM 34 C LIG 1 5.917 1.692 2.341 0.00 0.00 +0.337 C ATOM 35 O LIG 1 7.103 1.766 2.603 0.00 0.00 -0.245 OA BRANCH 34 36 ATOM 36 O LIG 1 4.986 2.217 3.157 0.00 0.00 -0.477 OA ATOM 37 H LIG 1 5.507 2.611 3.888 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 29 34 ENDBRANCH 1 27 BRANCH 2 38 ATOM 38 C LIG 1 1.320 -1.768 0.781 0.00 0.00 +0.081 C ATOM 39 C LIG 1 1.654 -1.465 2.241 0.00 0.00 +0.030 C ATOM 40 C LIG 1 2.326 -2.731 0.153 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 7