REMARK Name = BDB001242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.935 0.535 0.780 0.00 0.00 -0.285 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.465 1.762 0.570 0.00 0.00 +0.291 A ATOM 3 O LIG 1 -1.811 2.591 -0.307 0.00 0.00 -0.424 OA ATOM 4 C LIG 1 -2.562 3.727 -0.318 0.00 0.00 +0.157 A ATOM 5 C LIG 1 -3.624 3.537 0.546 0.00 0.00 +0.111 A ATOM 6 C LIG 1 -4.554 4.571 0.716 0.00 0.00 +0.031 A ATOM 7 C LIG 1 -4.360 5.759 -0.007 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -3.269 5.910 -0.873 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -2.332 4.884 -1.052 0.00 0.00 +0.048 A ATOM 10 N LIG 1 -3.550 2.288 1.104 0.00 0.00 -0.195 NA ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -2.531 -0.323 1.799 0.00 0.00 +0.109 C BRANCH 11 12 ATOM 12 C LIG 1 -3.764 -1.063 1.267 0.00 0.00 +0.019 C BRANCH 12 13 ATOM 13 C LIG 1 -3.422 -2.056 0.151 0.00 0.00 +0.002 C BRANCH 13 14 ATOM 14 C LIG 1 -4.608 -2.931 -0.271 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 C LIG 1 -5.727 -2.143 -0.958 0.00 0.00 -0.000 C BRANCH 15 17 ATOM 16 C LIG 1 -6.564 -4.006 -2.492 0.00 0.00 +0.004 C ATOM 17 C LIG 1 -6.907 -3.019 -1.387 0.00 0.00 -0.003 C ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 1 18 ATOM 18 C LIG 1 -0.617 0.189 0.254 0.00 0.00 +0.114 C BRANCH 18 19 ATOM 19 C LIG 1 0.504 0.767 1.128 0.00 0.00 +0.054 C BRANCH 19 20 ATOM 20 C LIG 1 1.869 0.385 0.612 0.00 0.00 -0.046 A ATOM 21 C LIG 1 2.523 -0.756 1.099 0.00 0.00 +0.007 A ATOM 22 C LIG 1 3.777 -1.118 0.604 0.00 0.00 +0.046 A ATOM 23 C LIG 1 4.394 -0.331 -0.365 0.00 0.00 +0.122 A ATOM 24 C LIG 1 3.735 0.779 -0.889 0.00 0.00 +0.046 A ATOM 25 C LIG 1 2.483 1.144 -0.394 0.00 0.00 +0.007 A BRANCH 23 26 ATOM 26 O LIG 1 5.599 -0.693 -0.896 0.00 0.00 -0.475 OA BRANCH 26 27 ATOM 27 C LIG 1 6.752 -0.236 -0.162 0.00 0.00 +0.203 C ATOM 28 C LIG 1 7.882 -0.180 -1.211 0.00 0.00 +0.068 C BRANCH 27 29 ATOM 29 C LIG 1 6.671 1.211 0.400 0.00 0.00 +0.349 C ATOM 30 O LIG 1 6.446 2.227 -0.242 0.00 0.00 -0.246 OA BRANCH 29 31 ATOM 31 O LIG 1 6.901 1.316 1.726 0.00 0.00 -0.478 OA ATOM 32 H LIG 1 6.779 2.272 1.905 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 27 29 BRANCH 27 33 ATOM 33 C LIG 1 7.135 -1.264 0.938 0.00 0.00 +0.056 C ATOM 34 C LIG 1 7.257 -2.708 0.462 0.00 0.00 +0.008 C ENDBRANCH 27 33 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 15