REMARK Name = BDB007382 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.992 1.109 -0.061 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.986 -0.146 0.868 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.921 -1.221 0.332 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -3.905 -1.493 1.283 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.899 -2.428 1.087 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.893 -3.111 -0.129 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.917 -2.850 -1.106 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.103 -4.295 -0.439 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.710 -0.708 2.405 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -4.272 -0.727 3.244 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.921 -1.894 -0.880 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -2.589 0.100 2.276 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -2.166 0.844 3.145 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.491 -0.534 1.008 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.146 0.134 -0.215 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.575 1.425 -0.330 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.208 2.051 0.399 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -0.198 -1.999 1.291 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.188 -2.926 0.315 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.340 -2.532 -0.959 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.422 -4.266 0.637 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 0.895 -5.385 -0.585 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 0.277 -4.708 1.949 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -0.099 -3.803 2.939 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.333 -2.464 2.614 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.643 0.391 0.008 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.476 -0.515 -0.615 0.00 0.00 -0.309 N ATOM 28 H LIG 1 2.057 -1.201 -1.235 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.061 1.311 0.709 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.946 -0.396 -0.527 0.00 0.00 +0.101 C ATOM 31 C LIG 1 4.565 0.753 -1.352 0.00 0.00 +0.108 C ATOM 32 N LIG 1 5.572 -0.186 -1.903 0.00 0.00 -0.297 NA ATOM 33 C LIG 1 4.742 -1.330 -1.461 0.00 0.00 +0.108 C BRANCH 32 34 ATOM 34 C LIG 1 6.824 -0.129 -1.132 0.00 0.00 +0.112 C BRANCH 34 35 ATOM 35 C LIG 1 7.721 1.029 -1.588 0.00 0.00 +0.171 C BRANCH 35 36 ATOM 36 O LIG 1 8.914 1.069 -0.808 0.00 0.00 -0.394 OA ATOM 37 H LIG 1 8.662 1.332 0.094 0.00 0.00 +0.209 HD ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 38 ATOM 38 C LIG 1 -2.789 2.329 0.450 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -3.855 3.002 -1.774 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -3.068 3.495 -0.547 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -1.783 4.191 -1.020 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -3.932 4.541 0.191 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 8