REMARK Name = BDB040711 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.328 -3.521 1.272 0.00 0.00 +0.111 C ATOM 2 C LIG 1 -0.962 -2.716 0.120 0.00 0.00 +0.129 C ATOM 3 N LIG 1 -1.691 -1.991 1.127 0.00 0.00 -0.326 N ATOM 4 C LIG 1 -1.546 -3.047 2.089 0.00 0.00 +0.129 C ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.803 -1.149 0.935 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -3.015 -0.504 -0.288 0.00 0.00 +0.062 A ATOM 7 C LIG 1 -4.110 0.342 -0.465 0.00 0.00 +0.132 A ATOM 8 F LIG 1 -4.279 0.930 -1.658 0.00 0.00 -0.205 F ATOM 9 C LIG 1 -5.024 0.585 0.561 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -4.800 -0.054 1.779 0.00 0.00 +0.132 A ATOM 11 F LIG 1 -5.648 0.138 2.799 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -3.710 -0.904 1.972 0.00 0.00 +0.062 A BRANCH 9 13 ATOM 13 C LIG 1 -6.206 1.510 0.376 0.00 0.00 +0.111 C ATOM 14 C LIG 1 -5.781 2.920 -0.028 0.00 0.00 +0.227 C ATOM 15 O LIG 1 -4.755 3.462 0.379 0.00 0.00 -0.275 OA ATOM 16 N LIG 1 -6.657 3.618 -0.827 0.00 0.00 -0.256 N ATOM 17 H LIG 1 -6.376 4.558 -1.068 0.00 0.00 +0.157 HD ATOM 18 C LIG 1 -7.924 3.256 -1.206 0.00 0.00 +0.219 C ATOM 19 O LIG 1 -8.658 4.041 -1.799 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -8.386 1.883 -0.784 0.00 0.00 +0.097 C ATOM 21 C LIG 1 -7.210 0.933 -0.629 0.00 0.00 +0.027 C ENDBRANCH 9 13 ENDBRANCH 3 5 BRANCH 1 23 ATOM 22 C LIG 1 2.147 -3.317 1.133 0.00 0.00 +0.401 C ATOM 23 N LIG 1 0.974 -2.994 1.742 0.00 0.00 -0.275 N ATOM 24 H LIG 1 1.017 -2.172 2.329 0.00 0.00 +0.152 HD ATOM 25 O LIG 1 2.280 -4.156 0.256 0.00 0.00 -0.226 OA BRANCH 22 26 ATOM 26 O LIG 1 3.140 -2.547 1.640 0.00 0.00 -0.445 OA BRANCH 26 32 ATOM 27 C LIG 1 4.759 2.193 0.368 0.00 0.00 +0.134 C ATOM 28 N LIG 1 5.324 1.527 -0.796 0.00 0.00 -0.285 N ATOM 29 C LIG 1 5.220 0.163 -1.054 0.00 0.00 +0.305 C ATOM 30 N LIG 1 4.853 -0.675 -0.018 0.00 0.00 -0.282 N ATOM 31 C LIG 1 4.543 -2.070 -0.323 0.00 0.00 +0.154 C ATOM 32 C LIG 1 4.432 -2.757 1.039 0.00 0.00 +0.197 C ATOM 33 C LIG 1 5.466 -1.992 1.858 0.00 0.00 +0.065 C ATOM 34 C LIG 1 5.306 -0.557 1.362 0.00 0.00 +0.113 C ATOM 35 O LIG 1 5.441 -0.306 -2.173 0.00 0.00 -0.252 OA BRANCH 28 36 ATOM 36 C LIG 1 6.024 2.368 -1.747 0.00 0.00 +0.077 C ATOM 37 C LIG 1 5.451 3.658 -2.285 0.00 0.00 +0.024 C ATOM 38 C LIG 1 5.588 2.475 -3.188 0.00 0.00 +0.024 C ENDBRANCH 28 36 ENDBRANCH 26 32 ENDBRANCH 22 26 ENDBRANCH 1 23 TORSDOF 6