REMARK Name = BDB041249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.017 -2.272 -0.080 0.00 0.00 -0.315 N ATOM 2 C LIG 1 1.702 -3.518 0.277 0.00 0.00 +0.131 C ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 1.788 -1.971 -2.377 0.00 0.00 +0.178 A ATOM 4 C LIG 1 1.786 -1.558 -1.035 0.00 0.00 +0.167 A ATOM 5 N LIG 1 2.483 -0.477 -0.626 0.00 0.00 -0.207 NA ATOM 6 C LIG 1 3.184 0.186 -1.557 0.00 0.00 +0.181 A ATOM 7 N LIG 1 3.274 -0.133 -2.852 0.00 0.00 -0.231 NA ATOM 8 C LIG 1 2.563 -1.212 -3.232 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 3.901 1.364 -1.123 0.00 0.00 +0.124 A ATOM 10 N LIG 1 4.675 1.445 0.015 0.00 0.00 -0.257 N ATOM 11 N LIG 1 5.207 2.677 0.217 0.00 0.00 -0.177 NA ATOM 12 C LIG 1 4.791 3.378 -0.838 0.00 0.00 +0.155 A ATOM 13 C LIG 1 3.987 2.617 -1.700 0.00 0.00 +0.089 A ATOM 14 CL LIG 1 3.265 3.201 -3.120 0.00 0.00 -0.080 Cl BRANCH 10 15 ATOM 15 C LIG 1 4.995 0.386 0.974 0.00 0.00 +0.102 C ATOM 16 C LIG 1 6.502 0.268 1.218 0.00 0.00 +0.032 C ATOM 17 C LIG 1 4.239 0.594 2.285 0.00 0.00 +0.032 C ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 19 ATOM 18 C LIG 1 0.850 -3.285 -4.123 0.00 0.00 +0.277 C ATOM 19 O LIG 1 1.039 -3.058 -2.732 0.00 0.00 -0.490 OA ENDBRANCH 3 19 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 0.558 -1.481 1.076 0.00 0.00 +0.115 C BRANCH 20 21 ATOM 21 C LIG 1 -0.785 -0.762 0.814 0.00 0.00 +0.010 C ATOM 22 C LIG 1 -1.279 -0.126 2.131 0.00 0.00 +0.169 C ATOM 23 O LIG 1 -2.551 0.522 1.988 0.00 0.00 -0.365 OA ATOM 24 C LIG 1 -3.057 0.471 0.639 0.00 0.00 +0.127 C ATOM 25 C LIG 1 -2.016 1.151 -0.271 0.00 0.00 +0.043 C ATOM 26 C LIG 1 -3.229 -1.004 0.237 0.00 0.00 +0.043 C ATOM 27 C LIG 1 -0.690 0.383 -0.218 0.00 0.00 +0.014 C ATOM 28 C LIG 1 -1.887 -1.737 0.340 0.00 0.00 +0.014 C BRANCH 24 29 ATOM 29 C LIG 1 -4.380 1.200 0.592 0.00 0.00 +0.142 A ATOM 30 N LIG 1 -5.294 1.277 1.623 0.00 0.00 -0.334 N ATOM 31 C LIG 1 -5.184 0.704 2.943 0.00 0.00 +0.150 C ATOM 32 C LIG 1 -6.369 2.005 1.186 0.00 0.00 +0.119 A ATOM 33 C LIG 1 -6.093 2.348 -0.123 0.00 0.00 +0.162 A ATOM 34 N LIG 1 -4.858 1.826 -0.473 0.00 0.00 -0.225 NA BRANCH 33 35 ATOM 35 C LIG 1 -6.932 3.143 -1.081 0.00 0.00 +0.436 C ATOM 36 F LIG 1 -6.315 4.283 -1.490 0.00 0.00 -0.164 F ATOM 37 F LIG 1 -8.114 3.527 -0.522 0.00 0.00 -0.164 F ATOM 38 F LIG 1 -7.251 2.439 -2.200 0.00 0.00 -0.164 F ENDBRANCH 33 35 ENDBRANCH 24 29 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8