REMARK Name = BDB023625 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.879 0.182 0.555 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -3.148 0.408 -0.863 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -2.090 1.048 -1.489 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -1.923 1.239 -2.678 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -1.129 1.430 -0.449 0.00 0.00 +0.045 A ATOM 6 C LIG 1 0.051 2.142 -0.571 0.00 0.00 +0.020 A ATOM 7 C LIG 1 0.822 2.374 0.587 0.00 0.00 -0.007 A ATOM 8 C LIG 1 0.352 1.869 1.825 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -0.844 1.144 1.921 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -1.579 0.928 0.766 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -2.688 -1.313 0.888 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.332 -1.899 1.996 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -3.150 -3.250 2.308 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.315 -4.036 1.520 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -2.092 -5.698 1.903 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -1.657 -3.483 0.426 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.838 -2.132 0.115 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -4.203 2.110 1.210 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -3.934 0.720 1.355 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 2.138 3.142 0.450 0.00 0.00 +0.163 C ATOM 21 C LIG 1 2.828 3.516 1.766 0.00 0.00 +0.056 C BRANCH 20 22 ATOM 22 C LIG 1 3.165 2.350 -0.418 0.00 0.00 +0.249 C ATOM 23 N LIG 1 3.438 1.061 -0.009 0.00 0.00 -0.310 N ATOM 24 H LIG 1 2.981 0.701 0.818 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 3.713 2.885 -1.383 0.00 0.00 -0.272 OA BRANCH 23 26 ATOM 26 C LIG 1 4.426 0.225 -0.683 0.00 0.00 +0.075 C ATOM 27 C LIG 1 4.171 -1.252 -0.394 0.00 0.00 +0.037 C ATOM 28 C LIG 1 5.180 -2.142 -1.128 0.00 0.00 +0.086 C ATOM 29 N LIG 1 6.487 -1.504 -1.334 0.00 0.00 -0.305 NA ATOM 30 C LIG 1 7.535 -2.501 -1.534 0.00 0.00 +0.104 C ATOM 31 C LIG 1 6.822 -0.569 -0.263 0.00 0.00 +0.086 C ATOM 32 C LIG 1 5.855 0.619 -0.274 0.00 0.00 +0.037 C ENDBRANCH 23 26 ENDBRANCH 20 22 BRANCH 20 33 ATOM 33 O LIG 1 1.824 4.383 -0.199 0.00 0.00 -0.375 OA ATOM 34 H LIG 1 2.537 4.524 -0.855 0.00 0.00 +0.211 HD ENDBRANCH 20 33 ENDBRANCH 7 20 BRANCH 2 35 ATOM 35 C LIG 1 -4.176 -0.281 -1.633 0.00 0.00 +0.166 C BRANCH 35 36 ATOM 36 C LIG 1 -5.550 -0.328 -1.003 0.00 0.00 +0.059 A ATOM 37 N LIG 1 -6.302 0.803 -1.055 0.00 0.00 -0.257 NA ATOM 38 C LIG 1 -7.529 0.763 -0.479 0.00 0.00 +0.131 A ATOM 39 C LIG 1 -8.051 -0.356 0.148 0.00 0.00 +0.059 A ATOM 40 CL LIG 1 -9.612 -0.325 0.859 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 -7.278 -1.509 0.186 0.00 0.00 +0.023 A ATOM 42 C LIG 1 -6.011 -1.499 -0.399 0.00 0.00 +0.026 A ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 8