REMARK Name = BDB045896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.528 1.500 -0.307 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.559 0.732 -0.004 0.00 0.00 +0.121 A ATOM 3 C LIG 1 -0.899 -0.209 -0.978 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -1.993 -1.059 -0.799 0.00 0.00 +0.007 A ATOM 5 C LIG 1 -2.772 -0.969 0.358 0.00 0.00 -0.045 A ATOM 6 C LIG 1 -2.433 -0.020 1.332 0.00 0.00 +0.007 A ATOM 7 C LIG 1 -1.333 0.826 1.152 0.00 0.00 +0.046 A BRANCH 5 8 ATOM 8 C LIG 1 -3.986 -1.858 0.544 0.00 0.00 +0.065 C BRANCH 8 9 ATOM 9 C LIG 1 -5.305 -1.127 0.195 0.00 0.00 +0.170 C BRANCH 9 10 ATOM 10 N LIG 1 -6.534 -1.817 0.704 0.00 0.00 -0.296 NA ATOM 11 C LIG 1 -7.755 -1.113 0.283 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -6.545 -1.939 2.165 0.00 0.00 +0.105 C ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 -5.343 -1.016 -1.352 0.00 0.00 +0.322 C ATOM 14 O LIG 1 -5.743 -1.883 -2.118 0.00 0.00 -0.249 OA BRANCH 13 15 ATOM 15 O LIG 1 -4.860 0.163 -1.821 0.00 0.00 -0.480 OA ATOM 16 H LIG 1 -4.449 0.729 -1.140 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 1.069 2.310 0.738 0.00 0.00 +0.235 C BRANCH 17 18 ATOM 18 C LIG 1 2.356 2.976 0.249 0.00 0.00 +0.100 C BRANCH 18 21 ATOM 19 C LIG 1 4.143 1.185 2.495 0.00 0.00 +0.088 C ATOM 20 C LIG 1 4.199 1.316 1.030 0.00 0.00 +0.126 A ATOM 21 C LIG 1 3.490 2.025 0.082 0.00 0.00 +0.086 A ATOM 22 N LIG 1 4.010 1.760 -1.166 0.00 0.00 -0.214 NA ATOM 23 C LIG 1 4.980 0.894 -0.943 0.00 0.00 +0.228 A ATOM 24 O LIG 1 5.151 0.583 0.382 0.00 0.00 -0.440 OA BRANCH 23 25 ATOM 25 C LIG 1 5.875 0.244 -1.896 0.00 0.00 +0.037 A ATOM 26 C LIG 1 5.741 0.515 -3.267 0.00 0.00 +0.013 A ATOM 27 C LIG 1 6.582 -0.091 -4.204 0.00 0.00 +0.001 A ATOM 28 C LIG 1 7.571 -0.977 -3.781 0.00 0.00 +0.000 A ATOM 29 C LIG 1 7.719 -1.257 -2.424 0.00 0.00 +0.001 A ATOM 30 C LIG 1 6.876 -0.650 -1.488 0.00 0.00 +0.013 A ENDBRANCH 23 25 ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 10