REMARK Name = BDB019258 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 7.324 0.521 -0.637 0.00 0.00 +0.044 C ATOM 2 C LIG 1 5.923 -0.016 -0.500 0.00 0.00 -0.034 A ATOM 3 C LIG 1 5.671 -1.302 0.032 0.00 0.00 +0.067 A ATOM 4 C LIG 1 4.357 -1.814 0.190 0.00 0.00 -0.009 A ATOM 5 C LIG 1 4.092 -3.172 0.774 0.00 0.00 +0.047 C ATOM 6 C LIG 1 3.302 -0.983 -0.236 0.00 0.00 +0.093 A ATOM 7 N LIG 1 1.947 -1.229 -0.210 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 1.374 -0.156 -0.710 0.00 0.00 +0.116 A ATOM 9 C LIG 1 -0.086 0.076 -0.934 0.00 0.00 +0.082 C ATOM 10 C LIG 1 -0.955 -0.353 0.267 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -2.204 0.548 0.113 0.00 0.00 +0.134 C ATOM 12 C LIG 1 -3.068 0.597 1.352 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -4.332 0.082 1.051 0.00 0.00 +0.040 A ATOM 14 C LIG 1 -5.336 -0.017 1.990 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -5.042 0.425 3.280 0.00 0.00 +0.043 A ATOM 16 C LIG 1 -3.778 0.953 3.603 0.00 0.00 +0.020 A ATOM 17 CL LIG 1 -6.252 0.329 4.503 0.00 0.00 -0.083 Cl ATOM 18 N LIG 1 -4.402 -0.273 -0.287 0.00 0.00 -0.283 N ATOM 19 H LIG 1 -5.215 -0.632 -0.765 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 -2.777 1.043 2.631 0.00 0.00 +0.009 A ATOM 21 N LIG 1 -1.589 1.840 -0.253 0.00 0.00 -0.281 NA ATOM 22 C LIG 1 -3.211 0.008 -0.956 0.00 0.00 +0.243 C ATOM 23 O LIG 1 -3.033 -0.139 -2.155 0.00 0.00 -0.273 OA ATOM 24 C LIG 1 -0.469 1.568 -1.167 0.00 0.00 +0.071 C ATOM 25 C LIG 1 0.676 2.566 -0.920 0.00 0.00 +0.041 C ATOM 26 C LIG 1 1.972 2.088 -1.558 0.00 0.00 +0.125 C ATOM 27 N LIG 1 2.318 0.780 -1.044 0.00 0.00 -0.327 N ATOM 28 C LIG 1 3.561 0.281 -0.759 0.00 0.00 +0.069 A ATOM 29 C LIG 1 4.851 0.798 -0.900 0.00 0.00 +0.032 A ENDROOT BRANCH 10 30 ATOM 30 C LIG 1 -1.205 -1.838 0.493 0.00 0.00 -0.004 A ATOM 31 C LIG 1 -1.406 -2.767 -0.536 0.00 0.00 +0.145 A ATOM 32 F LIG 1 -1.401 -2.365 -1.814 0.00 0.00 -0.204 F ATOM 33 C LIG 1 -1.635 -4.119 -0.259 0.00 0.00 +0.076 A ATOM 34 CL LIG 1 -1.893 -5.245 -1.538 0.00 0.00 -0.081 Cl ATOM 35 C LIG 1 -1.668 -4.571 1.058 0.00 0.00 +0.023 A ATOM 36 C LIG 1 -1.472 -3.668 2.098 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -1.243 -2.318 1.818 0.00 0.00 +0.007 A ENDBRANCH 10 30 BRANCH 3 38 ATOM 38 C LIG 1 6.826 -2.119 0.468 0.00 0.00 +0.337 C ATOM 39 O LIG 1 7.657 -1.812 1.300 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 6.903 -3.262 -0.234 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 7.708 -3.702 0.107 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 3 38 BRANCH 21 42 ATOM 42 C LIG 1 -2.424 3.000 -0.516 0.00 0.00 +0.089 C BRANCH 42 43 ATOM 43 C LIG 1 -3.259 2.970 -1.758 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -4.759 2.808 -1.688 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -4.170 4.137 -2.057 0.00 0.00 +0.005 C ENDBRANCH 42 43 ENDBRANCH 21 42 TORSDOF 5