REMARK Name = BDB064155 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.737 0.207 1.508 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -2.075 -0.367 1.410 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.757 -0.345 0.219 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.268 0.195 -0.782 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.581 -0.739 2.721 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.383 -0.602 3.665 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.541 0.482 2.994 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.414 -0.230 0.419 0.00 0.00 -0.307 N ATOM 9 H LIG 1 1.366 0.742 0.142 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.312 -0.807 1.011 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.204 -2.019 1.189 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.476 -1.031 -0.167 0.00 0.00 +0.100 C ATOM 13 C LIG 1 2.025 -1.654 -1.495 0.00 0.00 +0.033 C BRANCH 12 16 ATOM 14 C LIG 1 4.473 -0.884 2.070 0.00 0.00 +0.044 C ATOM 15 C LIG 1 4.659 -0.099 0.797 0.00 0.00 -0.045 A ATOM 16 C LIG 1 3.734 -0.174 -0.272 0.00 0.00 -0.025 A ATOM 17 C LIG 1 3.970 0.615 -1.413 0.00 0.00 +0.006 A ATOM 18 C LIG 1 5.104 1.425 -1.516 0.00 0.00 +0.009 A ATOM 19 C LIG 1 6.031 1.484 -0.473 0.00 0.00 -0.009 A ATOM 20 C LIG 1 5.799 0.719 0.676 0.00 0.00 +0.012 A BRANCH 19 21 ATOM 21 C LIG 1 7.221 2.324 -0.593 0.00 0.00 +0.042 A ATOM 22 C LIG 1 8.256 2.287 -1.518 0.00 0.00 +0.053 A ATOM 23 C LIG 1 8.424 1.320 -2.635 0.00 0.00 +0.067 C ATOM 24 N LIG 1 9.225 3.267 -1.352 0.00 0.00 -0.252 NA ATOM 25 C LIG 1 8.923 4.017 -0.317 0.00 0.00 +0.156 A ATOM 26 S LIG 1 7.480 3.616 0.511 0.00 0.00 -0.075 S ENDBRANCH 19 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 27 ATOM 27 O LIG 1 -1.754 -0.189 4.969 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -2.280 -0.903 5.368 0.00 0.00 +0.210 HD ENDBRANCH 6 27 BRANCH 3 29 ATOM 29 C LIG 1 -4.158 -1.006 0.150 0.00 0.00 +0.164 C BRANCH 29 30 ATOM 30 C LIG 1 -4.147 -2.422 -0.507 0.00 0.00 -0.011 C ATOM 31 C LIG 1 -3.537 -2.425 -1.922 0.00 0.00 +0.013 C ATOM 32 C LIG 1 -5.596 -2.949 -0.605 0.00 0.00 +0.013 C ATOM 33 C LIG 1 -3.349 -3.414 0.362 0.00 0.00 +0.013 C ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 N LIG 1 -4.976 -0.053 -0.606 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -4.662 0.139 -1.551 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -5.641 0.961 0.047 0.00 0.00 +0.234 C ATOM 37 O LIG 1 -5.804 1.007 1.260 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -6.138 2.059 -0.833 0.00 0.00 +0.133 C ATOM 39 C LIG 1 -5.131 2.850 -1.658 0.00 0.00 +0.033 C ATOM 40 C LIG 1 -5.770 3.491 -0.466 0.00 0.00 +0.033 C BRANCH 38 41 ATOM 41 C LIG 1 -7.448 1.841 -1.391 0.00 0.00 +0.079 C ATOM 42 N LIG 1 -8.492 1.681 -1.872 0.00 0.00 -0.195 NA ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 29 34 ENDBRANCH 3 29 TORSDOF 10