REMARK Name = BDB017712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.476 -1.194 -0.194 0.00 0.00 -0.029 A ATOM 2 C LIG 1 1.487 -1.609 0.684 0.00 0.00 +0.031 A ATOM 3 C LIG 1 2.798 -1.147 0.524 0.00 0.00 +0.054 A ATOM 4 C LIG 1 3.144 -0.266 -0.510 0.00 0.00 +0.055 A ATOM 5 C LIG 1 4.549 0.191 -0.611 0.00 0.00 +0.048 A ATOM 6 N LIG 1 4.909 1.083 -1.611 0.00 0.00 -0.343 N ATOM 7 H LIG 1 4.245 1.151 -2.382 0.00 0.00 +0.146 HD ATOM 8 C LIG 1 6.301 1.315 -1.958 0.00 0.00 +0.102 C ATOM 9 C LIG 1 7.121 1.409 -0.675 0.00 0.00 +0.023 C ATOM 10 C LIG 1 6.904 0.176 0.212 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.463 -0.261 0.271 0.00 0.00 +0.038 A ATOM 12 C LIG 1 5.091 -1.213 1.351 0.00 0.00 +0.254 A ATOM 13 O LIG 1 5.918 -1.647 2.148 0.00 0.00 -0.268 OA ATOM 14 C LIG 1 2.125 0.123 -1.388 0.00 0.00 +0.135 A ATOM 15 F LIG 1 2.383 0.943 -2.421 0.00 0.00 -0.205 F ATOM 16 N LIG 1 3.780 -1.588 1.419 0.00 0.00 -0.322 N ATOM 17 H LIG 1 3.545 -2.230 2.163 0.00 0.00 +0.169 HD ATOM 18 C LIG 1 0.812 -0.329 -1.240 0.00 0.00 +0.044 A ENDROOT BRANCH 1 19 ATOM 19 C LIG 1 -0.945 -1.693 -0.029 0.00 0.00 +0.119 C BRANCH 19 23 ATOM 20 N LIG 1 -3.827 -0.053 0.371 0.00 0.00 -0.313 N ATOM 21 C LIG 1 -2.642 0.768 0.696 0.00 0.00 +0.122 C ATOM 22 C LIG 1 -1.639 0.006 1.599 0.00 0.00 +0.103 C ATOM 23 N LIG 1 -1.500 -1.439 1.314 0.00 0.00 -0.295 NA ATOM 24 C LIG 1 -2.837 -2.080 1.434 0.00 0.00 +0.103 C ATOM 25 C LIG 1 -4.079 -1.154 1.316 0.00 0.00 +0.122 C BRANCH 20 29 ATOM 26 C LIG 1 -7.243 2.089 -0.736 0.00 0.00 +0.070 A ATOM 27 C LIG 1 -7.256 1.078 0.206 0.00 0.00 +0.131 A ATOM 28 N LIG 1 -6.157 0.376 0.578 0.00 0.00 -0.239 NA ATOM 29 C LIG 1 -4.967 0.676 0.009 0.00 0.00 +0.121 A ATOM 30 C LIG 1 -4.886 1.678 -0.962 0.00 0.00 +0.045 A ATOM 31 C LIG 1 -6.027 2.393 -1.335 0.00 0.00 +0.024 A BRANCH 26 33 ATOM 32 N LIG 1 -9.415 3.351 -1.356 0.00 0.00 -0.191 NA ATOM 33 C LIG 1 -8.442 2.784 -1.078 0.00 0.00 +0.101 C ENDBRANCH 26 33 ENDBRANCH 20 29 ENDBRANCH 19 23 ENDBRANCH 1 19 TORSDOF 4