REMARK Name = BDB040694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.367 -2.912 -0.076 0.00 0.00 +0.111 C ATOM 2 C LIG 1 -1.276 -2.031 -0.954 0.00 0.00 +0.129 C ATOM 3 N LIG 1 -2.349 -2.400 -0.065 0.00 0.00 -0.326 N ATOM 4 C LIG 1 -1.438 -2.699 1.011 0.00 0.00 +0.129 C ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.610 -1.780 0.041 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -4.349 -1.846 1.227 0.00 0.00 +0.062 A ATOM 7 C LIG 1 -5.602 -1.238 1.320 0.00 0.00 +0.132 A ATOM 8 F LIG 1 -6.264 -1.313 2.484 0.00 0.00 -0.205 F ATOM 9 C LIG 1 -6.167 -0.556 0.244 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -5.429 -0.508 -0.940 0.00 0.00 +0.132 A ATOM 11 F LIG 1 -5.927 0.137 -2.005 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -4.175 -1.108 -1.048 0.00 0.00 +0.062 A BRANCH 9 13 ATOM 13 C LIG 1 -7.527 0.093 0.366 0.00 0.00 +0.111 C ATOM 14 C LIG 1 -8.521 -0.440 -0.664 0.00 0.00 +0.227 C ATOM 15 O LIG 1 -8.544 -1.610 -1.041 0.00 0.00 -0.275 OA ATOM 16 N LIG 1 -9.476 0.444 -1.107 0.00 0.00 -0.256 N ATOM 17 H LIG 1 -10.144 0.071 -1.769 0.00 0.00 +0.157 HD ATOM 18 C LIG 1 -9.740 1.706 -0.638 0.00 0.00 +0.219 C ATOM 19 O LIG 1 -10.729 2.329 -1.013 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -8.802 2.240 0.416 0.00 0.00 +0.097 C ATOM 21 C LIG 1 -7.421 1.620 0.283 0.00 0.00 +0.027 C ENDBRANCH 9 13 ENDBRANCH 3 5 BRANCH 1 23 ATOM 22 C LIG 1 1.338 -1.192 0.649 0.00 0.00 +0.401 C ATOM 23 N LIG 1 1.000 -2.433 0.199 0.00 0.00 -0.275 N ATOM 24 H LIG 1 1.798 -3.027 0.014 0.00 0.00 +0.152 HD ATOM 25 O LIG 1 0.569 -0.283 0.914 0.00 0.00 -0.226 OA BRANCH 22 26 ATOM 26 O LIG 1 2.688 -1.117 0.760 0.00 0.00 -0.444 OA BRANCH 26 32 ATOM 27 C LIG 1 7.080 -0.157 -2.335 0.00 0.00 +0.140 C ATOM 28 N LIG 1 6.545 0.570 -1.188 0.00 0.00 -0.258 N ATOM 29 C LIG 1 5.190 0.918 -1.236 0.00 0.00 +0.309 C ATOM 30 N LIG 1 4.572 1.159 -0.023 0.00 0.00 -0.278 N ATOM 31 C LIG 1 4.708 0.334 1.181 0.00 0.00 +0.155 C ATOM 32 C LIG 1 3.181 0.179 1.181 0.00 0.00 +0.213 C ATOM 33 C LIG 1 3.125 1.316 0.148 0.00 0.00 +0.155 C ATOM 34 O LIG 1 4.546 0.939 -2.287 0.00 0.00 -0.252 OA BRANCH 28 35 ATOM 35 C LIG 1 7.487 1.063 -0.222 0.00 0.00 +0.039 A ATOM 36 C LIG 1 7.269 2.265 0.468 0.00 0.00 +0.043 A ATOM 37 C LIG 1 8.203 2.736 1.394 0.00 0.00 +0.043 A ATOM 38 CL LIG 1 7.902 4.208 2.233 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 9.375 2.031 1.642 0.00 0.00 +0.020 A ATOM 40 C LIG 1 9.620 0.849 0.951 0.00 0.00 +0.003 A ATOM 41 C LIG 1 8.687 0.374 0.023 0.00 0.00 +0.023 A ENDBRANCH 28 35 ENDBRANCH 26 32 ENDBRANCH 22 26 ENDBRANCH 1 23 TORSDOF 6