REMARK Name = BDB021194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.088 0.220 0.057 0.00 0.00 +0.045 A ATOM 2 C LIG 1 0.463 -1.035 -0.171 0.00 0.00 +0.151 A ATOM 3 N LIG 1 -0.902 -1.093 0.025 0.00 0.00 -0.270 N ATOM 4 C LIG 1 -1.294 -2.381 -0.259 0.00 0.00 +0.134 A ATOM 5 C LIG 1 -0.136 -3.040 -0.606 0.00 0.00 +0.159 A ATOM 6 C LIG 1 -1.668 0.024 0.424 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -1.075 1.174 0.604 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 0.949 -2.200 -0.553 0.00 0.00 -0.217 NA ATOM 9 C LIG 1 0.290 1.242 0.424 0.00 0.00 +0.126 A ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 5.286 0.870 -0.439 0.00 0.00 +0.073 A ATOM 11 C LIG 1 4.810 0.402 0.784 0.00 0.00 +0.154 A ATOM 12 F LIG 1 5.668 0.162 1.789 0.00 0.00 -0.203 F ATOM 13 C LIG 1 3.443 0.183 0.969 0.00 0.00 +0.085 A ATOM 14 CL LIG 1 2.900 -0.410 2.503 0.00 0.00 -0.080 Cl ATOM 15 C LIG 1 2.539 0.452 -0.075 0.00 0.00 +0.008 A ATOM 16 C LIG 1 3.028 0.950 -1.296 0.00 0.00 +0.011 A ATOM 17 C LIG 1 4.396 1.166 -1.475 0.00 0.00 +0.016 A BRANCH 10 20 ATOM 18 C LIG 1 7.311 -1.297 -0.330 0.00 0.00 +0.132 C ATOM 19 N LIG 1 7.642 0.110 -0.509 0.00 0.00 -0.304 N ATOM 20 C LIG 1 6.719 1.143 -0.639 0.00 0.00 +0.249 C ATOM 21 O LIG 1 7.019 2.297 -0.939 0.00 0.00 -0.270 OA ATOM 22 C LIG 1 9.059 0.433 -0.544 0.00 0.00 +0.132 C ENDBRANCH 10 20 ENDBRANCH 1 15 BRANCH 5 23 ATOM 23 C LIG 1 -0.005 -4.412 -0.994 0.00 0.00 +0.121 C ATOM 24 N LIG 1 0.064 -5.528 -1.307 0.00 0.00 -0.189 NA ENDBRANCH 5 23 BRANCH 6 25 ATOM 25 N LIG 1 -3.026 -0.136 0.601 0.00 0.00 -0.310 N ATOM 26 H LIG 1 -3.356 -1.071 0.809 0.00 0.00 +0.149 HD BRANCH 25 27 ATOM 27 C LIG 1 -3.820 0.895 1.248 0.00 0.00 +0.143 C BRANCH 27 28 ATOM 28 C LIG 1 -5.277 0.576 1.083 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -5.939 0.728 -0.131 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -5.421 1.156 -1.454 0.00 0.00 +0.080 C ATOM 31 C LIG 1 -6.749 1.365 -2.182 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -7.774 0.581 -1.528 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 -7.280 0.391 -0.264 0.00 0.00 +0.124 A ATOM 34 C LIG 1 -8.021 -0.110 0.786 0.00 0.00 +0.049 A ATOM 35 C LIG 1 -7.382 -0.266 2.016 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -6.029 0.073 2.154 0.00 0.00 +0.129 A ATOM 37 F LIG 1 -5.443 -0.112 3.345 0.00 0.00 -0.205 F ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 6 25 TORSDOF 6