REMARK Name = BDB062777 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.073 2.371 1.903 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -1.222 1.355 0.951 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -2.125 1.444 -0.131 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.209 0.378 -1.171 0.00 0.00 +0.085 A ATOM 5 N LIG 1 -1.221 -0.613 -1.178 0.00 0.00 -0.332 N ATOM 6 H LIG 1 -0.413 -0.391 -0.607 0.00 0.00 +0.147 HD ATOM 7 C LIG 1 -1.486 -2.062 -1.208 0.00 0.00 +0.146 C ATOM 8 C LIG 1 -2.282 -2.552 -2.431 0.00 0.00 +0.300 C ATOM 9 F LIG 1 -1.466 -2.498 -3.531 0.00 0.00 -0.200 F ATOM 10 F LIG 1 -2.576 -3.878 -2.299 0.00 0.00 -0.200 F ATOM 11 C LIG 1 -3.557 -1.785 -2.734 0.00 0.00 +0.306 C ATOM 12 O LIG 1 -3.314 -0.440 -3.144 0.00 0.00 -0.479 OA ATOM 13 C LIG 1 -3.195 0.454 -2.090 0.00 0.00 +0.207 A ATOM 14 C LIG 1 -4.164 1.599 -2.115 0.00 0.00 +0.295 A ATOM 15 N LIG 1 -3.969 2.632 -1.210 0.00 0.00 -0.308 N ATOM 16 C LIG 1 -4.870 3.773 -1.273 0.00 0.00 +0.152 C ATOM 17 O LIG 1 -5.091 1.584 -2.928 0.00 0.00 -0.264 OA ATOM 18 C LIG 1 -2.974 2.561 -0.195 0.00 0.00 +0.054 A ATOM 19 C LIG 1 -2.853 3.571 0.775 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -1.916 3.475 1.808 0.00 0.00 +0.025 A ENDROOT BRANCH 7 21 ATOM 21 C LIG 1 -1.930 -2.501 0.178 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -3.059 -3.465 0.470 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -3.200 -2.020 0.848 0.00 0.00 +0.006 C ENDBRANCH 7 21 BRANCH 1 24 ATOM 24 N LIG 1 -0.168 2.271 2.979 0.00 0.00 -0.298 N ATOM 25 H LIG 1 -0.131 3.109 3.551 0.00 0.00 +0.154 HD BRANCH 24 28 ATOM 26 C LIG 1 2.781 0.433 1.931 0.00 0.00 +0.220 A ATOM 27 N LIG 1 1.606 1.079 1.885 0.00 0.00 -0.198 NA ATOM 28 C LIG 1 1.086 1.602 3.018 0.00 0.00 +0.147 A ATOM 29 C LIG 1 1.743 1.468 4.232 0.00 0.00 +0.099 A ATOM 30 CL LIG 1 1.149 2.118 5.708 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 2.930 0.780 4.199 0.00 0.00 +0.137 A ATOM 32 N LIG 1 3.461 0.260 3.074 0.00 0.00 -0.221 NA BRANCH 26 36 ATOM 33 C LIG 1 5.709 -2.792 -0.398 0.00 0.00 +0.009 C ATOM 34 C LIG 1 4.535 -1.817 -0.457 0.00 0.00 +0.006 C ATOM 35 C LIG 1 4.436 -0.991 0.834 0.00 0.00 +0.111 C ATOM 36 N LIG 1 3.320 -0.053 0.763 0.00 0.00 -0.297 N ATOM 37 C LIG 1 2.676 0.225 -0.521 0.00 0.00 +0.139 C ATOM 38 C LIG 1 3.761 0.339 -1.606 0.00 0.00 +0.132 C ATOM 39 C LIG 1 4.629 -0.920 -1.704 0.00 0.00 +0.037 C BRANCH 38 40 ATOM 40 O LIG 1 4.617 1.451 -1.301 0.00 0.00 -0.390 OA ATOM 41 H LIG 1 4.668 1.493 -0.326 0.00 0.00 +0.210 HD ENDBRANCH 38 40 ENDBRANCH 26 36 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 5