REMARK Name = BDB064690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.642 0.575 0.923 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.394 -0.092 1.988 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.645 -0.660 1.913 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -3.275 -0.929 2.943 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -0.757 0.117 3.278 0.00 0.00 +0.140 C ATOM 6 C LIG 1 0.600 0.743 2.960 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.321 1.502 1.665 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.540 0.100 -1.165 0.00 0.00 -0.307 N ATOM 9 H LIG 1 0.402 1.088 -1.340 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.165 -0.412 0.061 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.478 -1.535 0.447 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.470 -0.606 -2.031 0.00 0.00 +0.100 C ATOM 13 C LIG 1 1.095 -0.389 -3.498 0.00 0.00 +0.033 C BRANCH 12 18 ATOM 14 C LIG 1 5.510 0.593 -0.946 0.00 0.00 +0.026 A ATOM 15 C LIG 1 4.740 1.389 -1.798 0.00 0.00 +0.132 A ATOM 16 F LIG 1 5.234 2.537 -2.287 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.446 1.018 -2.166 0.00 0.00 +0.044 A ATOM 18 C LIG 1 2.889 -0.179 -1.693 0.00 0.00 -0.025 A ATOM 19 C LIG 1 3.659 -0.975 -0.828 0.00 0.00 +0.006 A ATOM 20 C LIG 1 4.957 -0.599 -0.464 0.00 0.00 +0.012 A BRANCH 14 23 ATOM 21 C LIG 1 8.313 -0.659 -1.917 0.00 0.00 +0.067 C ATOM 22 C LIG 1 8.087 0.452 -0.955 0.00 0.00 +0.053 A ATOM 23 C LIG 1 6.864 0.978 -0.566 0.00 0.00 +0.044 A ATOM 24 S LIG 1 7.111 2.256 0.554 0.00 0.00 -0.075 S ATOM 25 C LIG 1 8.801 2.015 0.431 0.00 0.00 +0.156 A ATOM 26 N LIG 1 9.194 1.051 -0.370 0.00 0.00 -0.252 NA ENDBRANCH 14 23 ENDBRANCH 12 18 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 27 ATOM 27 O LIG 1 1.041 1.644 3.961 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 1.217 1.124 4.766 0.00 0.00 +0.210 HD ENDBRANCH 6 27 BRANCH 3 29 ATOM 29 C LIG 1 -3.302 -0.864 0.523 0.00 0.00 +0.164 C BRANCH 29 30 ATOM 30 C LIG 1 -3.627 -2.353 0.179 0.00 0.00 -0.011 C ATOM 31 C LIG 1 -4.278 -2.412 -1.222 0.00 0.00 +0.013 C ATOM 32 C LIG 1 -2.327 -3.177 0.125 0.00 0.00 +0.013 C ATOM 33 C LIG 1 -4.588 -3.027 1.177 0.00 0.00 +0.013 C ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 N LIG 1 -4.512 -0.037 0.570 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -5.182 -0.282 1.291 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -4.508 1.263 0.119 0.00 0.00 +0.234 C ATOM 37 O LIG 1 -3.601 1.764 -0.533 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -5.703 2.069 0.508 0.00 0.00 +0.133 C ATOM 39 C LIG 1 -5.469 3.399 1.214 0.00 0.00 +0.033 C ATOM 40 C LIG 1 -6.025 2.242 1.988 0.00 0.00 +0.033 C BRANCH 38 41 ATOM 41 C LIG 1 -6.801 2.007 -0.423 0.00 0.00 +0.079 C ATOM 42 N LIG 1 -7.705 1.957 -1.149 0.00 0.00 -0.195 NA ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 29 34 ENDBRANCH 3 29 TORSDOF 10