REMARK Name = BDB019155 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.837 -0.056 -1.412 0.00 0.00 +0.252 C ATOM 2 C LIG 1 0.785 -1.571 -1.169 0.00 0.00 +0.195 C ATOM 3 C LIG 1 -0.620 -1.900 -1.631 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -1.415 -0.687 -1.152 0.00 0.00 +0.185 C ATOM 5 O LIG 1 -0.513 0.447 -1.271 0.00 0.00 -0.345 OA ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -1.877 -0.801 0.314 0.00 0.00 +0.180 C ATOM 7 C LIG 1 -2.955 0.160 0.703 0.00 0.00 -0.010 A ATOM 8 C LIG 1 -3.942 -0.525 1.401 0.00 0.00 -0.016 A ATOM 9 C LIG 1 -5.051 0.127 1.914 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -5.162 1.504 1.706 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -4.166 2.195 1.001 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -4.319 3.894 0.764 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -3.575 -1.959 1.491 0.00 0.00 +0.196 C ATOM 14 C LIG 1 -3.050 1.528 0.495 0.00 0.00 +0.026 A ATOM 15 O LIG 1 -2.472 -2.099 0.565 0.00 0.00 -0.365 OA ENDBRANCH 4 6 BRANCH 1 20 ATOM 16 C LIG 1 4.962 1.118 0.867 0.00 0.00 +0.129 A ATOM 17 C LIG 1 3.590 1.229 0.603 0.00 0.00 +0.058 A ATOM 18 C LIG 1 2.514 2.030 1.073 0.00 0.00 +0.033 A ATOM 19 C LIG 1 1.377 1.645 0.395 0.00 0.00 +0.091 A ATOM 20 N LIG 1 1.719 0.636 -0.475 0.00 0.00 -0.303 N ATOM 21 C LIG 1 3.066 0.374 -0.357 0.00 0.00 +0.148 A ATOM 22 N LIG 1 3.744 -0.559 -1.051 0.00 0.00 -0.218 NA ATOM 23 C LIG 1 5.050 -0.563 -0.719 0.00 0.00 +0.225 A ATOM 24 N LIG 1 5.682 0.202 0.191 0.00 0.00 -0.220 NA BRANCH 16 25 ATOM 25 N LIG 1 5.631 1.892 1.802 0.00 0.00 -0.343 N ATOM 26 H LIG 1 5.066 2.229 2.569 0.00 0.00 +0.144 HD ATOM 27 H LIG 1 6.527 1.484 2.040 0.00 0.00 +0.144 HD ENDBRANCH 16 25 ENDBRANCH 1 20 BRANCH 2 28 ATOM 28 O LIG 1 1.739 -2.323 -1.923 0.00 0.00 -0.385 OA ATOM 29 H LIG 1 2.617 -1.931 -1.719 0.00 0.00 +0.210 HD ENDBRANCH 2 28 BRANCH 3 30 ATOM 30 O LIG 1 -0.629 -1.959 -3.068 0.00 0.00 -0.386 OA ATOM 31 H LIG 1 0.157 -2.495 -3.304 0.00 0.00 +0.210 HD ENDBRANCH 3 30 TORSDOF 5