REMARK Name = BDB007414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.133 -0.694 1.076 0.00 0.00 +0.078 C ATOM 2 C LIG 1 -1.044 0.510 0.121 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -1.736 1.761 0.646 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -2.586 2.272 -0.337 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -3.347 3.410 -0.164 0.00 0.00 +0.065 A ATOM 6 C LIG 1 -3.251 4.049 1.068 0.00 0.00 +0.160 A ATOM 7 C LIG 1 -2.425 3.543 2.080 0.00 0.00 +0.159 A ATOM 8 F LIG 1 -2.360 4.168 3.264 0.00 0.00 -0.202 F ATOM 9 F LIG 1 -3.972 5.157 1.288 0.00 0.00 -0.202 F ATOM 10 N LIG 1 -2.555 1.461 -1.452 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.084 1.594 -2.302 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.666 2.389 1.883 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -1.715 0.369 -1.275 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.517 -0.474 -2.133 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.487 0.607 -0.184 0.00 0.00 +0.069 C ATOM 16 C LIG 1 1.050 -0.809 0.146 0.00 0.00 +0.152 C ATOM 17 N LIG 1 -0.101 -1.626 0.612 0.00 0.00 -0.290 NA ATOM 18 C LIG 1 0.310 -2.620 1.599 0.00 0.00 +0.106 C ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 1.231 1.749 0.504 0.00 0.00 -0.004 A ATOM 20 C LIG 1 1.421 2.951 -0.201 0.00 0.00 +0.145 A ATOM 21 F LIG 1 0.942 3.056 -1.451 0.00 0.00 -0.204 F ATOM 22 C LIG 1 2.081 4.035 0.378 0.00 0.00 +0.076 A ATOM 23 CL LIG 1 2.304 5.498 -0.500 0.00 0.00 -0.081 Cl ATOM 24 C LIG 1 2.561 3.941 1.682 0.00 0.00 +0.023 A ATOM 25 C LIG 1 2.372 2.763 2.404 0.00 0.00 +0.002 A ATOM 26 C LIG 1 1.709 1.677 1.823 0.00 0.00 +0.007 A ENDBRANCH 15 19 BRANCH 16 27 ATOM 27 C LIG 1 1.757 -1.474 -1.063 0.00 0.00 +0.231 C ATOM 28 N LIG 1 2.729 -0.678 -1.641 0.00 0.00 -0.314 N ATOM 29 H LIG 1 3.024 0.178 -1.174 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 1.558 -2.627 -1.437 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 3.566 -1.168 -2.717 0.00 0.00 +0.107 C BRANCH 31 32 ATOM 32 C LIG 1 4.412 -0.052 -3.326 0.00 0.00 +0.052 C BRANCH 32 33 ATOM 33 C LIG 1 5.709 0.263 -2.566 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 O LIG 1 6.668 -0.775 -2.786 0.00 0.00 -0.389 OA ATOM 35 H LIG 1 6.828 -0.829 -3.745 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 5.566 0.468 -1.052 0.00 0.00 +0.187 C BRANCH 36 37 ATOM 37 O LIG 1 4.493 1.349 -0.732 0.00 0.00 -0.392 OA ATOM 38 H LIG 1 4.676 1.690 0.163 0.00 0.00 +0.210 HD ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 16 27 BRANCH 1 39 ATOM 39 C LIG 1 -2.515 -1.286 1.470 0.00 0.00 +0.026 C BRANCH 39 40 ATOM 40 C LIG 1 -3.403 -2.238 0.590 0.00 0.00 -0.034 C ATOM 41 C LIG 1 -4.391 -1.418 -0.262 0.00 0.00 +0.011 C ATOM 42 C LIG 1 -2.603 -3.171 -0.329 0.00 0.00 +0.011 C BRANCH 40 44 ATOM 43 C LIG 1 -5.233 -4.097 1.008 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -4.236 -3.105 1.600 0.00 0.00 +0.003 C ENDBRANCH 40 44 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 11