REMARK Name = BDB019231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.750 -1.153 0.899 0.00 0.00 -0.281 NA ATOM 2 C LIG 1 -1.810 0.306 0.648 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -2.822 0.776 -0.378 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.773 1.590 0.245 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -4.818 2.176 -0.438 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.898 1.927 -1.808 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.953 1.115 -2.458 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.180 2.626 -2.721 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.503 1.702 1.599 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -4.043 2.226 2.271 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.902 0.532 -1.741 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.368 0.981 1.957 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -1.926 0.896 3.094 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.354 0.738 0.326 0.00 0.00 +0.068 C ATOM 15 C LIG 1 0.479 -0.388 0.972 0.00 0.00 +0.082 C ATOM 16 C LIG 1 1.852 -0.503 0.393 0.00 0.00 +0.116 A ATOM 17 N LIG 1 2.855 0.329 0.578 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 3.899 -0.175 -0.157 0.00 0.00 +0.090 A ATOM 19 C LIG 1 3.531 -1.352 -0.804 0.00 0.00 +0.069 A ATOM 20 C LIG 1 4.409 -2.080 -1.614 0.00 0.00 +0.029 A ATOM 21 C LIG 1 5.704 -1.568 -1.759 0.00 0.00 +0.017 A ATOM 22 C LIG 1 6.099 -0.382 -1.121 0.00 0.00 +0.061 A ATOM 23 C LIG 1 5.199 0.327 -0.311 0.00 0.00 +0.044 A ATOM 24 N LIG 1 2.224 -1.534 -0.435 0.00 0.00 -0.327 N ATOM 25 C LIG 1 1.358 -2.635 -0.799 0.00 0.00 +0.125 C ATOM 26 C LIG 1 -0.117 -2.270 -0.662 0.00 0.00 +0.041 C ATOM 27 C LIG 1 -0.387 -1.642 0.718 0.00 0.00 +0.071 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 0.010 2.177 0.656 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -0.197 3.174 -0.311 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.700 2.826 -1.508 0.00 0.00 -0.204 F ATOM 31 C LIG 1 0.106 4.512 -0.056 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -0.167 5.717 -1.256 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 0.628 4.883 1.180 0.00 0.00 +0.023 A ATOM 34 C LIG 1 0.843 3.910 2.154 0.00 0.00 +0.002 A ATOM 35 C LIG 1 0.537 2.570 1.895 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 22 36 ATOM 36 C LIG 1 7.489 0.089 -1.330 0.00 0.00 +0.337 C ATOM 37 O LIG 1 8.332 -0.463 -2.013 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 7.760 1.231 -0.674 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.694 1.420 -0.901 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 22 36 BRANCH 1 40 ATOM 40 C LIG 1 -2.893 -1.991 0.592 0.00 0.00 +0.086 C BRANCH 40 42 ATOM 41 C LIG 1 -4.115 -4.144 1.073 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -2.868 -3.320 1.358 0.00 0.00 +0.012 C ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 5