REMARK Name = BDB034219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -5.253 -0.014 -0.008 0.00 0.00 -0.279 N ATOM 2 C LIG 1 -4.461 -1.011 0.560 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -4.785 -1.908 1.314 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -3.091 -0.802 0.083 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -3.088 0.306 -0.753 0.00 0.00 -0.015 A ATOM 6 C LIG 1 -1.910 0.729 -1.344 0.00 0.00 +0.051 A ATOM 7 C LIG 1 -0.730 0.016 -1.085 0.00 0.00 +0.121 A ATOM 8 C LIG 1 -0.752 -1.103 -0.231 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -1.947 -1.524 0.364 0.00 0.00 +0.017 A ATOM 10 C LIG 1 -4.464 0.869 -0.858 0.00 0.00 +0.145 C ENDROOT BRANCH 1 15 ATOM 11 O LIG 1 -10.661 0.732 0.676 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 -9.454 0.612 0.485 0.00 0.00 +0.223 C ATOM 13 C LIG 1 -8.504 -0.487 1.093 0.00 0.00 +0.080 C ATOM 14 C LIG 1 -7.565 -1.159 0.035 0.00 0.00 +0.048 C ATOM 15 C LIG 1 -6.715 0.159 0.198 0.00 0.00 +0.116 C ATOM 16 C LIG 1 -7.419 1.418 -0.585 0.00 0.00 +0.243 C ATOM 17 O LIG 1 -6.898 2.252 -1.324 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 -7.184 0.092 1.702 0.00 0.00 +0.048 C ATOM 19 N LIG 1 -8.779 1.493 -0.335 0.00 0.00 -0.254 N ATOM 20 H LIG 1 -9.305 2.237 -0.770 0.00 0.00 +0.158 HD ENDBRANCH 1 15 BRANCH 7 21 ATOM 21 O LIG 1 0.375 0.523 -1.714 0.00 0.00 -0.487 OA BRANCH 21 22 ATOM 22 C LIG 1 1.603 -0.216 -1.634 0.00 0.00 +0.190 C ATOM 23 C LIG 1 2.402 0.170 -0.363 0.00 0.00 +0.097 C ATOM 24 C LIG 1 3.010 1.531 -0.750 0.00 0.00 +0.023 C ATOM 25 C LIG 1 3.164 1.535 -2.271 0.00 0.00 +0.005 C ATOM 26 C LIG 1 2.495 0.261 -2.781 0.00 0.00 +0.046 C BRANCH 23 27 ATOM 27 N LIG 1 3.280 -0.934 0.059 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 4.611 -1.006 -0.583 0.00 0.00 +0.094 C ATOM 29 C LIG 1 5.189 -1.426 0.804 0.00 0.00 +0.048 C ATOM 30 C LIG 1 3.947 -0.656 1.350 0.00 0.00 +0.094 C BRANCH 29 31 ATOM 31 C LIG 1 6.659 -0.954 1.208 0.00 0.00 -0.024 A ATOM 32 C LIG 1 7.810 -1.298 0.463 0.00 0.00 +0.044 A ATOM 33 CL LIG 1 7.683 -2.288 -0.949 0.00 0.00 -0.083 Cl ATOM 34 C LIG 1 9.094 -0.876 0.833 0.00 0.00 +0.020 A ATOM 35 C LIG 1 9.273 -0.099 1.972 0.00 0.00 +0.001 A ATOM 36 C LIG 1 8.171 0.247 2.742 0.00 0.00 +0.000 A ATOM 37 C LIG 1 6.892 -0.178 2.366 0.00 0.00 +0.005 A ENDBRANCH 29 31 ENDBRANCH 23 27 ENDBRANCH 21 22 ENDBRANCH 7 21 TORSDOF 5