REMARK Name = BDB053578 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.845 0.071 0.036 0.00 0.00 +0.206 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -4.372 -0.559 0.701 0.00 0.00 +0.253 C ATOM 3 C LIG 1 -4.147 -1.712 -0.290 0.00 0.00 +0.195 C ATOM 4 C LIG 1 -2.715 -1.508 -0.773 0.00 0.00 +0.178 C ATOM 5 C LIG 1 -2.070 -0.779 0.405 0.00 0.00 +0.178 C ATOM 6 O LIG 1 -3.098 0.073 0.951 0.00 0.00 -0.346 OA BRANCH 2 11 ATOM 7 C LIG 1 -8.531 1.334 -0.863 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -7.179 1.349 -0.480 0.00 0.00 +0.147 A ATOM 9 N LIG 1 -6.229 2.351 -0.433 0.00 0.00 -0.231 NA ATOM 10 C LIG 1 -5.132 1.760 0.000 0.00 0.00 +0.203 A ATOM 11 N LIG 1 -5.328 0.424 0.227 0.00 0.00 -0.286 N ATOM 12 C LIG 1 -6.641 0.146 -0.051 0.00 0.00 +0.167 A ATOM 13 N LIG 1 -7.266 -1.041 0.057 0.00 0.00 -0.216 NA ATOM 14 C LIG 1 -8.560 -0.928 -0.320 0.00 0.00 +0.225 A ATOM 15 N LIG 1 -9.214 0.168 -0.766 0.00 0.00 -0.219 NA BRANCH 7 16 ATOM 16 N LIG 1 -9.204 2.458 -1.323 0.00 0.00 -0.341 N ATOM 17 H LIG 1 -10.208 2.378 -1.238 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 -8.772 3.336 -1.054 0.00 0.00 +0.144 HD ENDBRANCH 7 16 ENDBRANCH 2 11 BRANCH 4 19 ATOM 19 O LIG 1 -2.090 -2.768 -1.060 0.00 0.00 -0.386 OA ATOM 20 H LIG 1 -2.635 -3.427 -0.563 0.00 0.00 +0.210 HD ENDBRANCH 4 19 BRANCH 3 21 ATOM 21 O LIG 1 -4.226 -2.995 0.372 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 -5.181 -3.183 0.504 0.00 0.00 +0.210 HD ENDBRANCH 3 21 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 O LIG 1 0.002 -0.525 -0.927 0.00 0.00 -0.284 OA BRANCH 23 24 ATOM 24 P LIG 1 1.077 -1.643 -0.519 0.00 0.00 +0.483 P ATOM 25 O LIG 1 1.892 -2.191 -1.642 0.00 0.00 -0.227 OA BRANCH 24 26 ATOM 26 O LIG 1 0.153 -2.759 0.166 0.00 0.00 -0.302 OA ATOM 27 H LIG 1 -0.473 -3.106 -0.511 0.00 0.00 +0.222 HD ENDBRANCH 24 26 BRANCH 24 28 ATOM 28 O LIG 1 1.866 -1.028 0.713 0.00 0.00 -0.186 OA BRANCH 28 29 ATOM 29 P LIG 1 3.139 -0.105 0.461 0.00 0.00 +0.483 P ATOM 30 O LIG 1 2.988 1.004 -0.523 0.00 0.00 -0.227 OA BRANCH 29 31 ATOM 31 O LIG 1 3.511 0.385 1.945 0.00 0.00 -0.302 OA ATOM 32 H LIG 1 4.446 0.713 1.910 0.00 0.00 +0.222 HD ENDBRANCH 29 31 BRANCH 29 33 ATOM 33 O LIG 1 4.317 -1.162 0.196 0.00 0.00 -0.285 OA BRANCH 33 34 ATOM 34 C LIG 1 5.441 -0.794 -0.600 0.00 0.00 +0.193 C BRANCH 34 35 ATOM 35 C LIG 1 6.072 0.582 -0.268 0.00 0.00 +0.111 C ATOM 36 C LIG 1 7.562 0.612 -0.692 0.00 0.00 +0.163 C ATOM 37 C LIG 1 8.339 0.723 0.630 0.00 0.00 +0.158 C ATOM 38 C LIG 1 7.319 0.305 1.688 0.00 0.00 +0.115 C ATOM 39 N LIG 1 6.051 0.900 1.199 0.00 0.00 -0.306 NA ATOM 40 H LIG 1 6.196 1.921 1.248 0.00 0.00 +0.122 HD BRANCH 37 41 ATOM 41 O LIG 1 8.721 2.096 0.828 0.00 0.00 -0.388 OA ATOM 42 H LIG 1 9.160 2.151 1.698 0.00 0.00 +0.210 HD ENDBRANCH 37 41 BRANCH 36 43 ATOM 43 O LIG 1 7.836 1.735 -1.534 0.00 0.00 -0.388 OA ATOM 44 H LIG 1 8.220 2.415 -0.941 0.00 0.00 +0.210 HD ENDBRANCH 36 43 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 16