REMARK Name = BDB050044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.517 0.397 1.613 0.00 0.00 +0.409 C ATOM 2 N LIG 1 2.397 -0.274 2.073 0.00 0.00 -0.256 N ATOM 3 O LIG 1 4.238 1.022 2.390 0.00 0.00 -0.226 OA ENDROOT BRANCH 1 4 ATOM 4 O LIG 1 3.725 0.245 0.252 0.00 0.00 -0.411 OA BRANCH 4 8 ATOM 5 C LIG 1 7.112 2.183 -1.242 0.00 0.00 +0.120 A ATOM 6 C LIG 1 7.237 0.931 -0.633 0.00 0.00 +0.049 A ATOM 7 C LIG 1 6.108 0.283 -0.122 0.00 0.00 +0.050 A ATOM 8 C LIG 1 4.864 0.903 -0.214 0.00 0.00 +0.133 A ATOM 9 C LIG 1 4.718 2.140 -0.834 0.00 0.00 +0.050 A ATOM 10 C LIG 1 5.849 2.779 -1.342 0.00 0.00 +0.049 A BRANCH 5 12 ATOM 11 C LIG 1 9.443 2.382 -1.668 0.00 0.00 +0.277 C ATOM 12 O LIG 1 8.131 2.920 -1.781 0.00 0.00 -0.495 OA ENDBRANCH 5 12 ENDBRANCH 4 8 ENDBRANCH 1 4 BRANCH 2 13 ATOM 13 C LIG 1 1.957 -0.050 3.451 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 2.752 -0.864 4.466 0.00 0.00 +0.322 C ATOM 15 O LIG 1 2.238 -1.643 5.258 0.00 0.00 -0.249 OA BRANCH 14 16 ATOM 16 O LIG 1 4.082 -0.611 4.467 0.00 0.00 -0.480 OA ATOM 17 H LIG 1 4.342 0.097 3.827 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 2 13 BRANCH 2 18 ATOM 18 C LIG 1 1.591 -1.152 1.227 0.00 0.00 +0.112 C BRANCH 18 19 ATOM 19 C LIG 1 0.467 -0.383 0.532 0.00 0.00 +0.019 C BRANCH 19 20 ATOM 20 C LIG 1 -0.326 -1.232 -0.467 0.00 0.00 +0.002 C BRANCH 20 21 ATOM 21 C LIG 1 -1.118 -2.364 0.197 0.00 0.00 +0.006 C BRANCH 21 22 ATOM 22 C LIG 1 -1.974 -3.155 -0.798 0.00 0.00 +0.059 C BRANCH 22 23 ATOM 23 C LIG 1 -3.098 -2.370 -1.370 0.00 0.00 +0.080 A ATOM 24 N LIG 1 -4.069 -1.821 -0.564 0.00 0.00 -0.214 NA ATOM 25 C LIG 1 -4.885 -1.210 -1.405 0.00 0.00 +0.227 A ATOM 26 O LIG 1 -4.511 -1.325 -2.720 0.00 0.00 -0.443 OA ATOM 27 C LIG 1 -3.373 -2.069 -2.683 0.00 0.00 +0.221 A BRANCH 25 28 ATOM 28 C LIG 1 -6.098 -0.447 -1.125 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -6.851 0.154 -2.144 0.00 0.00 +0.013 A ATOM 30 C LIG 1 -8.009 0.880 -1.846 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -8.444 1.011 -0.523 0.00 0.00 -0.050 A ATOM 32 C LIG 1 -9.667 1.818 -0.201 0.00 0.00 +0.044 C ATOM 33 C LIG 1 -7.690 0.427 0.499 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -6.533 -0.299 0.199 0.00 0.00 +0.013 A ENDBRANCH 25 28 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 2 18 TORSDOF 13