REMARK Name = BDB064143 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.657 2.687 -0.727 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.097 2.282 0.614 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.150 1.458 0.951 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.400 1.213 2.138 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -0.553 3.182 1.630 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.005 4.374 0.848 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.418 3.756 -0.474 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.796 0.660 -1.229 0.00 0.00 -0.309 N ATOM 9 H LIG 1 0.963 -0.034 -1.950 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.075 1.612 -1.663 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.286 1.688 -2.879 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.109 0.266 0.128 0.00 0.00 +0.145 C BRANCH 12 17 ATOM 13 C LIG 1 4.691 -2.154 0.288 0.00 0.00 -0.004 A ATOM 14 C LIG 1 4.733 -0.793 0.613 0.00 0.00 +0.048 A ATOM 15 C LIG 1 3.571 -0.024 0.559 0.00 0.00 +0.131 A ATOM 16 F LIG 1 3.648 1.276 0.878 0.00 0.00 -0.205 F ATOM 17 C LIG 1 2.346 -0.575 0.186 0.00 0.00 +0.040 A ATOM 18 C LIG 1 2.319 -1.929 -0.145 0.00 0.00 +0.131 A ATOM 19 F LIG 1 1.170 -2.496 -0.536 0.00 0.00 -0.205 F ATOM 20 C LIG 1 3.468 -2.717 -0.096 0.00 0.00 +0.048 A BRANCH 13 23 ATOM 21 C LIG 1 7.467 -1.760 -1.327 0.00 0.00 +0.067 C ATOM 22 C LIG 1 7.117 -2.808 -0.331 0.00 0.00 +0.053 A ATOM 23 C LIG 1 5.909 -2.961 0.337 0.00 0.00 +0.042 A ATOM 24 S LIG 1 5.994 -4.333 1.371 0.00 0.00 -0.075 S ATOM 25 C LIG 1 7.603 -4.605 0.860 0.00 0.00 +0.156 A ATOM 26 N LIG 1 8.083 -3.756 -0.020 0.00 0.00 -0.252 NA ENDBRANCH 13 23 ENDBRANCH 12 17 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 27 ATOM 27 O LIG 1 -1.042 5.326 0.614 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -0.643 6.091 0.164 0.00 0.00 +0.210 HD ENDBRANCH 6 27 BRANCH 3 29 ATOM 29 C LIG 1 -3.003 0.791 -0.159 0.00 0.00 +0.164 C BRANCH 29 30 ATOM 30 C LIG 1 -4.409 1.446 -0.349 0.00 0.00 -0.011 C ATOM 31 C LIG 1 -5.178 0.677 -1.447 0.00 0.00 +0.013 C ATOM 32 C LIG 1 -4.272 2.907 -0.814 0.00 0.00 +0.013 C ATOM 33 C LIG 1 -5.263 1.428 0.935 0.00 0.00 +0.013 C ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 N LIG 1 -3.117 -0.609 0.275 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -3.438 -0.733 1.230 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -2.305 -1.589 -0.247 0.00 0.00 +0.234 C ATOM 37 O LIG 1 -1.617 -1.452 -1.249 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -2.291 -2.872 0.515 0.00 0.00 +0.133 C ATOM 39 C LIG 1 -2.669 -4.146 -0.229 0.00 0.00 +0.033 C ATOM 40 C LIG 1 -3.609 -3.583 0.793 0.00 0.00 +0.033 C BRANCH 38 41 ATOM 41 C LIG 1 -1.249 -2.971 1.505 0.00 0.00 +0.079 C ATOM 42 N LIG 1 -0.427 -3.053 2.321 0.00 0.00 -0.195 NA ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 29 34 ENDBRANCH 3 29 TORSDOF 10