REMARK Name = BDB052458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.192 1.194 -0.866 0.00 0.00 +0.193 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 4.378 2.232 -0.931 0.00 0.00 +0.255 C ATOM 3 N LIG 1 3.176 2.165 -0.305 0.00 0.00 -0.203 NA ATOM 4 O LIG 1 4.730 1.592 -1.930 0.00 0.00 -0.272 OA BRANCH 2 5 ATOM 5 C LIG 1 5.346 3.283 -0.217 0.00 0.00 +0.192 C ATOM 6 C LIG 1 5.791 4.454 -1.226 0.00 0.00 +0.027 C BRANCH 5 9 ATOM 7 C LIG 1 6.835 4.168 2.180 0.00 0.00 +0.096 C ATOM 8 C LIG 1 7.263 3.046 1.196 0.00 0.00 +0.242 C ATOM 9 N LIG 1 6.576 2.577 0.175 0.00 0.00 -0.204 NA ATOM 10 O LIG 1 8.371 2.677 1.577 0.00 0.00 -0.273 OA ENDBRANCH 5 9 ENDBRANCH 2 5 ENDBRANCH 1 3 BRANCH 1 11 ATOM 11 C LIG 1 0.688 1.534 -0.463 0.00 0.00 +0.255 C ATOM 12 N LIG 1 -0.193 0.904 -1.278 0.00 0.00 -0.203 NA ATOM 13 O LIG 1 0.403 2.250 0.501 0.00 0.00 -0.272 OA BRANCH 12 14 ATOM 14 C LIG 1 -1.628 1.124 -0.979 0.00 0.00 +0.193 C ATOM 15 C LIG 1 -2.206 2.108 -2.120 0.00 0.00 +0.027 C BRANCH 14 16 ATOM 16 C LIG 1 -2.458 -0.263 -1.013 0.00 0.00 +0.255 C ATOM 17 N LIG 1 -3.630 -0.195 -0.315 0.00 0.00 -0.203 NA ATOM 18 O LIG 1 -2.093 -1.263 -1.642 0.00 0.00 -0.272 OA BRANCH 17 19 ATOM 19 C LIG 1 -4.444 -1.425 -0.415 0.00 0.00 +0.195 C BRANCH 19 20 ATOM 20 C LIG 1 -4.939 -1.726 -1.833 0.00 0.00 +0.275 C ATOM 21 O LIG 1 -5.238 -2.849 -2.249 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -5.280 -0.624 -2.754 0.00 0.00 -0.087 NA ENDBRANCH 19 20 BRANCH 19 23 ATOM 23 C LIG 1 -5.637 -1.354 0.484 0.00 0.00 +0.037 C BRANCH 23 24 ATOM 24 C LIG 1 -6.950 -1.446 1.351 0.00 0.00 +0.116 C BRANCH 24 25 ATOM 25 C LIG 1 -8.274 -1.601 2.176 0.00 0.00 +0.365 C ATOM 26 O LIG 1 -8.226 -2.331 3.219 0.00 0.00 -0.246 OA ATOM 27 O LIG 1 -9.309 -1.009 1.734 0.00 0.00 -0.246 OA ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 17 19 ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 1 11 BRANCH 1 28 ATOM 28 C LIG 1 2.502 -0.157 -0.337 0.00 0.00 +0.027 C BRANCH 28 29 ATOM 29 C LIG 1 2.675 -1.584 0.211 0.00 0.00 +0.028 C BRANCH 29 30 ATOM 30 C LIG 1 2.686 -3.020 0.767 0.00 0.00 +0.129 C BRANCH 30 31 ATOM 31 N LIG 1 2.587 -4.267 1.259 0.00 0.00 -0.234 NA ATOM 32 C LIG 1 1.426 -4.625 1.702 0.00 0.00 +0.284 C ATOM 33 N LIG 1 0.234 -3.782 1.732 0.00 0.00 -0.104 NA ATOM 34 N LIG 1 1.306 -5.986 2.233 0.00 0.00 -0.104 NA ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 15