REMARK Name = BDB031500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.990 1.110 -0.181 0.00 0.00 -0.008 A ATOM 2 C LIG 1 2.005 1.607 0.691 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.728 1.069 0.621 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.453 1.423 1.402 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.488 0.599 0.996 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.089 -0.315 -0.096 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.485 2.325 2.218 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.366 0.071 -0.270 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.319 -0.429 -1.131 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.015 -1.395 -2.005 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.618 0.082 -1.091 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.845 -0.096 -1.415 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.486 -1.149 -2.089 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.179 -0.930 -3.285 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.225 0.344 -3.839 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.090 0.617 -5.299 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.572 1.401 -3.215 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.884 1.181 -2.018 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.434 1.622 -0.169 0.00 0.00 +0.116 C ATOM 20 C LIG 1 4.660 2.955 0.555 0.00 0.00 +0.052 C BRANCH 19 25 ATOM 21 C LIG 1 6.361 -1.857 2.945 0.00 0.00 +0.172 C ATOM 22 N LIG 1 6.088 -0.999 1.818 0.00 0.00 -0.274 N ATOM 23 N LIG 1 6.821 -1.124 0.700 0.00 0.00 -0.180 NA ATOM 24 C LIG 1 6.305 -0.205 -0.119 0.00 0.00 +0.141 A ATOM 25 C LIG 1 5.234 0.518 0.464 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.136 -0.026 1.735 0.00 0.00 +0.114 A ENDBRANCH 19 25 BRANCH 19 27 ATOM 27 O LIG 1 4.838 1.842 -1.527 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 4.105 2.302 -1.970 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -0.963 -1.668 0.337 0.00 0.00 -0.345 OA BRANCH 29 30 ATOM 30 C LIG 1 -2.038 -2.267 1.040 0.00 0.00 +0.198 C BRANCH 30 31 ATOM 31 C LIG 1 -1.901 -3.773 1.053 0.00 0.00 +0.090 C ATOM 32 C LIG 1 -0.564 -4.419 1.298 0.00 0.00 +0.040 C ATOM 33 C LIG 1 -1.212 -4.525 -0.056 0.00 0.00 +0.040 C BRANCH 31 34 ATOM 34 O LIG 1 -3.016 -4.456 1.655 0.00 0.00 -0.386 OA ATOM 35 H LIG 1 -3.818 -4.363 1.111 0.00 0.00 +0.210 HD ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 36 ATOM 36 C LIG 1 -2.842 0.777 1.519 0.00 0.00 +0.168 C BRANCH 36 37 ATOM 37 C LIG 1 -3.741 1.612 0.658 0.00 0.00 +0.080 A ATOM 38 N LIG 1 -4.793 0.971 0.002 0.00 0.00 -0.141 N ATOM 39 O LIG 1 -5.007 -0.276 0.150 0.00 0.00 -0.164 OA ATOM 40 C LIG 1 -5.619 1.710 -0.825 0.00 0.00 +0.153 A ATOM 41 C LIG 1 -5.422 3.071 -1.002 0.00 0.00 +0.061 A ATOM 42 CL LIG 1 -6.459 3.955 -2.049 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -4.390 3.721 -0.337 0.00 0.00 +0.023 A ATOM 44 C LIG 1 -3.547 2.995 0.497 0.00 0.00 +0.028 A ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10