REMARK Name = BDB017850 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.226 1.212 0.678 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.390 -0.087 0.380 0.00 0.00 +0.192 C ATOM 3 C LIG 1 0.467 -0.570 -0.777 0.00 0.00 +0.019 A ATOM 4 C LIG 1 1.520 0.311 -0.985 0.00 0.00 +0.045 A ATOM 5 C LIG 1 2.470 0.132 -1.978 0.00 0.00 +0.020 A ATOM 6 C LIG 1 2.358 -0.985 -2.825 0.00 0.00 -0.016 A ATOM 7 C LIG 1 1.265 -1.867 -2.632 0.00 0.00 +0.007 A ATOM 8 C LIG 1 0.317 -1.663 -1.620 0.00 0.00 +0.009 A ATOM 9 C LIG 1 1.387 1.423 -0.043 0.00 0.00 +0.250 C ATOM 10 O LIG 1 2.187 2.336 0.031 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -1.866 0.089 -0.021 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.914 -0.513 0.697 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -4.249 -0.329 0.320 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -4.558 0.468 -0.778 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -6.200 0.701 -1.232 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -3.544 1.082 -1.504 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.211 0.895 -1.129 0.00 0.00 +0.010 A ENDBRANCH 2 11 BRANCH 6 18 ATOM 18 C LIG 1 3.370 -1.233 -3.944 0.00 0.00 +0.085 C ATOM 19 C LIG 1 2.697 -1.132 -5.318 0.00 0.00 +0.046 C ATOM 20 C LIG 1 4.061 -2.591 -3.774 0.00 0.00 +0.046 C BRANCH 18 21 ATOM 21 O LIG 1 4.395 -0.233 -3.899 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 5.010 -0.401 -4.633 0.00 0.00 +0.211 HD ENDBRANCH 18 21 ENDBRANCH 6 18 BRANCH 1 24 ATOM 23 C LIG 1 0.847 2.301 2.841 0.00 0.00 +0.033 C ATOM 24 C LIG 1 -0.239 2.045 1.790 0.00 0.00 +0.107 C BRANCH 24 25 ATOM 25 C LIG 1 -0.911 3.324 1.303 0.00 0.00 -0.027 A ATOM 26 C LIG 1 -0.176 4.399 0.779 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -0.820 5.552 0.319 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -2.207 5.641 0.378 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -3.000 7.058 -0.193 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -2.957 4.589 0.894 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -2.312 3.438 1.355 0.00 0.00 +0.007 A ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 2 32 ATOM 32 O LIG 1 -0.219 -0.827 1.594 0.00 0.00 -0.347 OA BRANCH 32 33 ATOM 33 C LIG 1 -0.066 -2.236 1.499 0.00 0.00 +0.172 C BRANCH 33 34 ATOM 34 C LIG 1 -0.023 -2.804 2.904 0.00 0.00 +0.017 C ATOM 35 C LIG 1 0.860 -4.010 3.166 0.00 0.00 +0.012 C ATOM 36 C LIG 1 1.274 -2.659 3.676 0.00 0.00 +0.012 C BRANCH 34 37 ATOM 37 C LIG 1 -1.313 -2.690 3.673 0.00 0.00 +0.165 C BRANCH 37 38 ATOM 38 O LIG 1 -2.302 -3.500 3.050 0.00 0.00 -0.394 OA ATOM 39 H LIG 1 -2.011 -4.422 3.157 0.00 0.00 +0.209 HD ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 10