REMARK Name = BDB023569 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.749 0.265 -0.434 0.00 0.00 +0.194 C ATOM 2 N LIG 1 -2.382 0.715 0.921 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -1.040 0.569 1.190 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -0.449 0.734 2.240 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.394 0.186 -0.063 0.00 0.00 +0.048 A ATOM 6 C LIG 1 0.964 0.024 -0.310 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.381 -0.278 -1.615 0.00 0.00 -0.013 A ATOM 8 C LIG 1 0.373 -0.417 -2.607 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -0.984 -0.249 -2.316 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -1.886 -0.382 -3.296 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -1.377 0.047 -1.032 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -3.614 1.335 -1.117 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.044 2.474 -1.719 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.845 3.457 -2.309 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.231 3.327 -2.290 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -6.214 4.539 -3.013 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -5.823 2.228 -1.677 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -5.021 1.246 -1.089 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 -3.681 -1.768 -1.397 0.00 0.00 +0.197 C ATOM 20 O LIG 1 -3.413 -0.988 -0.242 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 2.852 -0.488 -2.012 0.00 0.00 +0.091 C ATOM 22 C LIG 1 3.247 0.509 -3.118 0.00 0.00 +0.047 C BRANCH 21 23 ATOM 23 C LIG 1 3.893 -0.474 -0.842 0.00 0.00 +0.028 C ATOM 24 C LIG 1 4.238 0.929 -0.310 0.00 0.00 +0.025 C ATOM 25 C LIG 1 5.075 0.813 0.965 0.00 0.00 +0.108 C ATOM 26 N LIG 1 6.131 -0.192 0.863 0.00 0.00 -0.302 N ATOM 27 C LIG 1 6.988 -0.501 1.913 0.00 0.00 +0.212 C ATOM 28 O LIG 1 7.966 -1.236 1.786 0.00 0.00 -0.276 OA ATOM 29 C LIG 1 6.661 0.103 3.257 0.00 0.00 +0.109 C ATOM 30 C LIG 1 6.443 -0.686 -0.471 0.00 0.00 +0.108 C ATOM 31 C LIG 1 5.205 -1.231 -1.187 0.00 0.00 +0.025 C ENDBRANCH 21 23 BRANCH 21 32 ATOM 32 O LIG 1 2.895 -1.798 -2.601 0.00 0.00 -0.384 OA ATOM 33 H LIG 1 2.511 -2.420 -1.959 0.00 0.00 +0.211 HD ENDBRANCH 21 32 ENDBRANCH 7 21 BRANCH 2 34 ATOM 34 C LIG 1 -3.353 1.042 1.956 0.00 0.00 +0.166 C BRANCH 34 35 ATOM 35 C LIG 1 -4.087 -0.153 2.524 0.00 0.00 +0.059 A ATOM 36 N LIG 1 -5.421 -0.244 2.277 0.00 0.00 -0.257 NA ATOM 37 C LIG 1 -6.074 -1.325 2.769 0.00 0.00 +0.130 A ATOM 38 C LIG 1 -5.464 -2.327 3.506 0.00 0.00 +0.070 A ATOM 39 C LIG 1 -4.099 -2.215 3.760 0.00 0.00 +0.022 A ATOM 40 C LIG 1 -3.400 -1.115 3.265 0.00 0.00 +0.026 A BRANCH 38 41 ATOM 41 C LIG 1 -6.222 -3.438 3.986 0.00 0.00 +0.101 C ATOM 42 N LIG 1 -6.840 -4.340 4.373 0.00 0.00 -0.191 NA ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 8