REMARK Name = BDB005036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.536 -1.755 -2.665 0.00 0.00 +0.033 C ATOM 2 C LIG 1 -0.593 -0.754 -1.507 0.00 0.00 +0.099 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 0.600 -0.945 -0.574 0.00 0.00 -0.026 A ATOM 4 C LIG 1 1.515 0.106 -0.378 0.00 0.00 +0.028 A ATOM 5 C LIG 1 2.631 -0.026 0.469 0.00 0.00 +0.033 A ATOM 6 C LIG 1 2.779 -1.228 1.166 0.00 0.00 +0.023 A ATOM 7 C LIG 1 1.880 -2.283 0.989 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.799 -2.144 0.122 0.00 0.00 +0.005 A BRANCH 5 9 ATOM 9 N LIG 1 3.474 1.089 0.650 0.00 0.00 -0.298 N ATOM 10 H LIG 1 3.319 1.816 -0.041 0.00 0.00 +0.154 HD BRANCH 9 11 ATOM 11 C LIG 1 4.793 1.181 1.157 0.00 0.00 +0.141 A ATOM 12 C LIG 1 5.366 2.453 1.333 0.00 0.00 +0.081 A ATOM 13 CL LIG 1 4.525 3.898 0.890 0.00 0.00 -0.080 Cl ATOM 14 C LIG 1 6.652 2.570 1.862 0.00 0.00 +0.037 A ATOM 15 C LIG 1 7.361 1.419 2.211 0.00 0.00 +0.074 A ATOM 16 C LIG 1 6.727 0.203 2.021 0.00 0.00 +0.125 A ATOM 17 N LIG 1 5.480 0.069 1.510 0.00 0.00 -0.238 NA BRANCH 15 18 ATOM 18 C LIG 1 8.733 1.471 2.806 0.00 0.00 +0.419 C ATOM 19 F LIG 1 9.423 2.590 2.454 0.00 0.00 -0.166 F ATOM 20 F LIG 1 9.514 0.420 2.434 0.00 0.00 -0.166 F ATOM 21 F LIG 1 8.707 1.458 4.166 0.00 0.00 -0.166 F ENDBRANCH 15 18 ENDBRANCH 9 11 ENDBRANCH 5 9 ENDBRANCH 2 3 BRANCH 2 22 ATOM 22 N LIG 1 -1.818 -0.937 -0.720 0.00 0.00 -0.322 N ATOM 23 H LIG 1 -1.684 -0.589 0.227 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.003 -0.363 -1.227 0.00 0.00 +0.130 A ATOM 25 C LIG 1 -4.211 -0.537 -0.517 0.00 0.00 +0.041 A ATOM 26 C LIG 1 -5.358 0.075 -1.060 0.00 0.00 +0.088 A ATOM 27 C LIG 1 -6.572 -0.077 -0.356 0.00 0.00 +0.063 A ATOM 28 C LIG 1 -6.639 -0.820 0.839 0.00 0.00 +0.015 A ATOM 29 C LIG 1 -5.508 -1.430 1.355 0.00 0.00 +0.002 A ATOM 30 N LIG 1 -5.276 0.773 -2.215 0.00 0.00 -0.235 NA ATOM 31 C LIG 1 -4.084 0.852 -2.817 0.00 0.00 +0.223 A ATOM 32 C LIG 1 -4.303 -1.291 0.680 0.00 0.00 +0.013 A ATOM 33 N LIG 1 -2.946 0.319 -2.380 0.00 0.00 -0.220 NA BRANCH 27 34 ATOM 34 C LIG 1 -7.865 0.525 -0.811 0.00 0.00 +0.244 C ATOM 35 O LIG 1 -8.905 0.368 -0.180 0.00 0.00 -0.270 OA ATOM 36 N LIG 1 -7.872 1.264 -1.957 0.00 0.00 -0.325 N ATOM 37 H LIG 1 -7.024 1.387 -2.503 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 -8.743 1.658 -2.281 0.00 0.00 +0.145 HD ENDBRANCH 27 34 ENDBRANCH 22 24 ENDBRANCH 2 22 TORSDOF 7