REMARK Name = BDB023531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.233 -0.661 0.568 0.00 0.00 +0.194 C ATOM 2 N LIG 1 -1.723 -0.090 -0.697 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -0.765 0.645 -1.366 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -0.862 1.199 -2.444 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 0.429 0.665 -0.528 0.00 0.00 +0.048 A ATOM 6 C LIG 1 1.635 1.309 -0.757 0.00 0.00 +0.020 A ATOM 7 C LIG 1 2.643 1.232 0.226 0.00 0.00 -0.006 A ATOM 8 C LIG 1 2.368 0.495 1.401 0.00 0.00 +0.045 A ATOM 9 C LIG 1 1.134 -0.140 1.592 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.926 -0.813 2.729 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.161 -0.069 0.618 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -1.130 -2.204 0.547 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.947 -2.934 1.739 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.816 -4.326 1.730 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.848 -5.016 0.524 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -0.682 -6.728 0.510 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.000 -4.324 -0.672 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.130 -2.931 -0.661 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 -3.108 -0.685 2.121 0.00 0.00 +0.197 C ATOM 20 O LIG 1 -1.933 -0.047 1.646 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 3.986 1.919 -0.021 0.00 0.00 +0.145 C ATOM 22 C LIG 1 4.836 2.159 1.234 0.00 0.00 +0.055 C BRANCH 21 23 ATOM 23 C LIG 1 4.818 1.205 -1.064 0.00 0.00 +0.143 A ATOM 24 N LIG 1 4.924 -0.163 -1.154 0.00 0.00 -0.346 N ATOM 25 H LIG 1 4.452 -0.834 -0.563 0.00 0.00 +0.167 HD ATOM 26 C LIG 1 5.757 -0.449 -2.199 0.00 0.00 +0.104 A ATOM 27 C LIG 1 6.131 0.772 -2.707 0.00 0.00 +0.130 A ATOM 28 N LIG 1 5.549 1.790 -1.998 0.00 0.00 -0.237 NA ENDBRANCH 21 23 BRANCH 21 29 ATOM 29 O LIG 1 3.704 3.220 -0.559 0.00 0.00 -0.377 OA ATOM 30 H LIG 1 4.412 3.385 -1.216 0.00 0.00 +0.211 HD ENDBRANCH 21 29 ENDBRANCH 7 21 BRANCH 2 31 ATOM 31 C LIG 1 -3.086 -0.210 -1.192 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 C LIG 1 -4.037 0.866 -0.707 0.00 0.00 +0.059 A ATOM 33 N LIG 1 -5.156 0.449 -0.055 0.00 0.00 -0.257 NA ATOM 34 C LIG 1 -6.024 1.403 0.366 0.00 0.00 +0.131 A ATOM 35 C LIG 1 -5.837 2.761 0.167 0.00 0.00 +0.059 A ATOM 36 CL LIG 1 -6.984 3.904 0.734 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 -4.698 3.173 -0.509 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -3.788 2.216 -0.958 0.00 0.00 +0.026 A ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 7