REMARK Name = BDB023500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.372 0.130 -1.458 0.00 0.00 -0.013 A ATOM 2 C LIG 1 1.746 1.081 -0.627 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.435 0.865 -0.226 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.414 1.721 0.597 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.671 1.144 0.627 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.681 -0.199 0.023 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.024 2.741 1.130 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.300 -0.251 -0.586 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.289 -1.176 -1.417 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.392 -2.255 -1.825 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.609 -0.998 -1.846 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.846 -0.272 -0.982 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.723 0.239 -2.291 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.795 0.201 -3.189 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.016 -0.331 -2.790 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -6.335 -0.371 -3.892 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -5.176 -0.818 -1.498 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -4.103 -0.781 -0.602 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 4.319 -0.722 -2.922 0.00 0.00 +0.047 C ATOM 20 C LIG 1 3.830 0.332 -1.910 0.00 0.00 +0.091 C BRANCH 20 21 ATOM 21 C LIG 1 4.798 0.466 -0.685 0.00 0.00 +0.027 C ATOM 22 C LIG 1 4.744 -0.746 0.268 0.00 0.00 +0.022 C ATOM 23 C LIG 1 5.976 -0.790 1.167 0.00 0.00 +0.081 C ATOM 24 N LIG 1 7.211 -0.979 0.408 0.00 0.00 -0.316 NA ATOM 25 H LIG 1 7.994 -0.600 0.943 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 7.192 -0.399 -0.933 0.00 0.00 +0.081 C ATOM 27 C LIG 1 6.260 0.803 -1.068 0.00 0.00 +0.022 C ENDBRANCH 20 21 BRANCH 20 28 ATOM 28 O LIG 1 3.869 1.566 -2.648 0.00 0.00 -0.384 OA ATOM 29 H LIG 1 3.522 2.279 -2.087 0.00 0.00 +0.211 HD ENDBRANCH 20 28 ENDBRANCH 1 20 BRANCH 6 30 ATOM 30 O LIG 1 -1.818 -1.097 1.131 0.00 0.00 -0.347 OA BRANCH 30 31 ATOM 31 C LIG 1 -1.588 -2.479 0.878 0.00 0.00 +0.172 C BRANCH 31 32 ATOM 32 C LIG 1 -1.960 -3.263 2.120 0.00 0.00 +0.017 C ATOM 33 C LIG 1 -1.174 -4.525 2.427 0.00 0.00 +0.012 C ATOM 34 C LIG 1 -0.948 -3.292 3.253 0.00 0.00 +0.012 C BRANCH 32 35 ATOM 35 C LIG 1 -3.423 -3.249 2.487 0.00 0.00 +0.165 C BRANCH 35 36 ATOM 36 O LIG 1 -4.146 -4.139 1.646 0.00 0.00 -0.394 OA ATOM 37 H LIG 1 -4.057 -3.827 0.732 0.00 0.00 +0.209 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 38 ATOM 38 C LIG 1 -2.635 1.533 1.648 0.00 0.00 +0.166 C BRANCH 38 39 ATOM 39 C LIG 1 -3.237 2.913 1.467 0.00 0.00 +0.059 A ATOM 40 N LIG 1 -3.524 3.604 2.602 0.00 0.00 -0.257 NA ATOM 41 C LIG 1 -4.090 4.829 2.469 0.00 0.00 +0.130 A ATOM 42 C LIG 1 -4.419 5.397 1.251 0.00 0.00 +0.070 A ATOM 43 C LIG 1 -4.151 4.666 0.097 0.00 0.00 +0.022 A ATOM 44 C LIG 1 -3.557 3.409 0.203 0.00 0.00 +0.026 A BRANCH 42 45 ATOM 45 C LIG 1 -5.018 6.692 1.192 0.00 0.00 +0.101 C ATOM 46 N LIG 1 -5.508 7.743 1.143 0.00 0.00 -0.191 NA ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 12