REMARK Name = BDB032158 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.680 -0.290 0.330 0.00 0.00 -0.282 N ATOM 2 C LIG 1 4.601 0.033 1.143 0.00 0.00 +0.248 C ATOM 3 O LIG 1 4.474 -0.166 2.335 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.603 0.679 0.286 0.00 0.00 +0.045 A ATOM 5 C LIG 1 4.141 0.783 -0.992 0.00 0.00 +0.017 A ATOM 6 C LIG 1 3.397 1.354 -1.996 0.00 0.00 +0.129 A ATOM 7 C LIG 1 2.112 1.824 -1.717 0.00 0.00 +0.045 A ATOM 8 C LIG 1 1.574 1.729 -0.413 0.00 0.00 -0.007 A ATOM 9 F LIG 1 3.895 1.457 -3.234 0.00 0.00 -0.205 F ATOM 10 C LIG 1 2.336 1.135 0.607 0.00 0.00 +0.020 A ATOM 11 C LIG 1 5.520 0.230 -1.025 0.00 0.00 +0.147 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 11.065 -1.103 0.934 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 9.842 -1.023 0.997 0.00 0.00 +0.219 C ATOM 14 N LIG 1 9.227 0.153 1.345 0.00 0.00 -0.255 N ATOM 15 H LIG 1 9.853 0.941 1.454 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 7.919 0.488 1.077 0.00 0.00 +0.240 C ATOM 17 O LIG 1 7.585 1.668 0.998 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 6.963 -0.702 0.885 0.00 0.00 +0.163 C ATOM 19 C LIG 1 7.655 -1.762 0.034 0.00 0.00 +0.041 C ATOM 20 C LIG 1 8.939 -2.202 0.721 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 8 21 ATOM 21 C LIG 1 0.177 2.219 -0.130 0.00 0.00 +0.269 C BRANCH 21 22 ATOM 22 O LIG 1 -0.710 1.114 -0.314 0.00 0.00 -0.445 OA BRANCH 22 23 ATOM 23 C LIG 1 -2.018 1.427 -0.118 0.00 0.00 +0.405 C ATOM 24 N LIG 1 -2.756 0.294 -0.311 0.00 0.00 -0.251 N ATOM 25 H LIG 1 -2.197 -0.515 -0.543 0.00 0.00 +0.158 HD ATOM 26 O LIG 1 -2.414 2.542 0.179 0.00 0.00 -0.226 OA BRANCH 24 27 ATOM 27 C LIG 1 -4.149 0.134 -0.222 0.00 0.00 +0.039 A ATOM 28 C LIG 1 -5.032 1.167 0.081 0.00 0.00 +0.062 A ATOM 29 C LIG 1 -6.405 0.917 0.146 0.00 0.00 +0.133 A ATOM 30 F LIG 1 -7.215 1.950 0.433 0.00 0.00 -0.205 F ATOM 31 C LIG 1 -6.947 -0.357 -0.084 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -6.042 -1.386 -0.387 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -4.663 -1.145 -0.456 0.00 0.00 +0.024 A BRANCH 31 34 ATOM 34 C LIG 1 -8.397 -0.613 -0.006 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -9.079 -1.314 -1.014 0.00 0.00 +0.131 A ATOM 36 F LIG 1 -8.417 -1.762 -2.094 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -10.449 -1.564 -0.942 0.00 0.00 +0.039 A ATOM 38 C LIG 1 -11.178 -1.113 0.154 0.00 0.00 +0.003 A ATOM 39 C LIG 1 -10.532 -0.415 1.171 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -9.156 -0.168 1.091 0.00 0.00 +0.011 A ENDBRANCH 31 34 ENDBRANCH 24 27 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 8 21 TORSDOF 6