REMARK Name = BDB005235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.275 -0.474 0.706 0.00 0.00 +0.147 A ATOM 2 N LIG 1 -1.484 0.042 -0.326 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.219 -0.367 -0.042 0.00 0.00 +0.077 A ATOM 4 C LIG 1 1.140 -0.284 -0.603 0.00 0.00 +0.161 C ATOM 5 N LIG 1 1.899 -1.019 0.457 0.00 0.00 -0.253 N ATOM 6 C LIG 1 1.035 -1.606 1.428 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.287 -2.396 2.322 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.279 -1.110 1.090 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -1.540 -1.173 1.571 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.291 -1.316 0.339 0.00 0.00 +0.042 A ATOM 11 C LIG 1 4.158 -1.438 1.449 0.00 0.00 -0.029 A ATOM 12 C LIG 1 3.766 -1.178 2.881 0.00 0.00 +0.045 C ATOM 13 C LIG 1 5.510 -1.789 1.240 0.00 0.00 +0.006 A ATOM 14 C LIG 1 6.024 -1.967 -0.040 0.00 0.00 +0.020 A ATOM 15 C LIG 1 5.187 -1.800 -1.130 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 5.805 -2.005 -2.724 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 3.841 -1.479 -0.947 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 1.639 1.126 -0.896 0.00 0.00 -0.018 A ATOM 19 C LIG 1 1.702 2.182 0.045 0.00 0.00 -0.044 A ATOM 20 C LIG 1 1.262 2.047 1.479 0.00 0.00 +0.044 C ATOM 21 C LIG 1 2.167 3.448 -0.368 0.00 0.00 +0.023 A ATOM 22 C LIG 1 2.577 3.671 -1.679 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 3.140 5.227 -2.150 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 2.526 2.644 -2.610 0.00 0.00 +0.020 A ATOM 25 C LIG 1 2.060 1.388 -2.221 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 -4.653 -1.141 0.280 0.00 0.00 +0.134 A ATOM 27 C LIG 1 -3.711 -0.287 0.859 0.00 0.00 +0.077 A ATOM 28 C LIG 1 -4.204 0.734 1.661 0.00 0.00 +0.125 A ATOM 29 N LIG 1 -5.523 0.989 1.851 0.00 0.00 -0.262 NA ATOM 30 C LIG 1 -6.396 0.164 1.235 0.00 0.00 +0.114 A ATOM 31 C LIG 1 -6.015 -0.905 0.445 0.00 0.00 +0.066 A BRANCH 26 33 ATOM 32 C LIG 1 -4.121 -3.373 0.245 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -4.266 -2.179 -0.530 0.00 0.00 -0.494 OA ENDBRANCH 26 33 ENDBRANCH 1 27 BRANCH 2 34 ATOM 34 C LIG 1 -1.862 0.873 -1.464 0.00 0.00 +0.083 C ATOM 35 C LIG 1 -2.869 0.216 -2.406 0.00 0.00 +0.030 C ATOM 36 C LIG 1 -2.298 2.277 -1.051 0.00 0.00 +0.030 C ENDBRANCH 2 34 TORSDOF 5