REMARK Name = BDB045174 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.681 0.805 -2.595 0.00 0.00 -0.044 A ATOM 2 C LIG 1 0.759 0.013 -1.894 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -0.470 0.533 -1.476 0.00 0.00 +0.121 A ATOM 4 C LIG 1 -0.785 1.860 -1.769 0.00 0.00 +0.045 A ATOM 5 C LIG 1 0.125 2.658 -2.468 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.352 2.135 -2.876 0.00 0.00 +0.004 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 3.015 0.237 -3.014 0.00 0.00 +0.041 C BRANCH 7 12 ATOM 8 C LIG 1 5.682 -0.395 1.137 0.00 0.00 +0.403 C ATOM 9 N LIG 1 5.387 -0.079 -0.164 0.00 0.00 -0.266 N ATOM 10 C LIG 1 6.362 0.210 -1.203 0.00 0.00 +0.126 C ATOM 11 C LIG 1 5.559 0.253 -2.500 0.00 0.00 +0.120 C ATOM 12 C LIG 1 4.133 0.598 -2.034 0.00 0.00 +0.026 C ATOM 13 C LIG 1 4.028 -0.084 -0.668 0.00 0.00 +0.115 C ATOM 14 O LIG 1 4.840 -0.685 1.977 0.00 0.00 -0.226 OA BRANCH 11 15 ATOM 15 C LIG 1 5.737 -1.042 -3.254 0.00 0.00 +0.310 C ATOM 16 O LIG 1 6.410 -1.176 -4.263 0.00 0.00 -0.251 OA BRANCH 15 17 ATOM 17 O LIG 1 5.114 -2.101 -2.714 0.00 0.00 -0.480 OA ATOM 18 H LIG 1 5.356 -2.854 -3.295 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 11 15 BRANCH 8 19 ATOM 19 O LIG 1 7.021 -0.342 1.376 0.00 0.00 -0.451 OA BRANCH 19 21 ATOM 20 C LIG 1 7.621 -2.149 2.869 0.00 0.00 +0.048 C ATOM 21 C LIG 1 7.430 -0.652 2.715 0.00 0.00 +0.230 C ENDBRANCH 19 21 ENDBRANCH 8 19 ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 O LIG 1 -1.262 -0.353 -0.800 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 -2.486 0.153 -0.259 0.00 0.00 +0.235 C BRANCH 23 24 ATOM 24 C LIG 1 -3.166 -0.978 0.507 0.00 0.00 +0.100 C BRANCH 24 25 ATOM 25 C LIG 1 -4.398 -0.522 1.197 0.00 0.00 +0.086 A ATOM 26 C LIG 1 -4.629 -0.307 2.539 0.00 0.00 +0.126 A ATOM 27 C LIG 1 -3.830 -0.427 3.771 0.00 0.00 +0.088 C ATOM 28 O LIG 1 -5.924 0.107 2.680 0.00 0.00 -0.440 OA ATOM 29 C LIG 1 -6.418 0.127 1.401 0.00 0.00 +0.228 A ATOM 30 N LIG 1 -5.540 -0.236 0.484 0.00 0.00 -0.214 NA BRANCH 29 31 ATOM 31 C LIG 1 -7.810 0.540 1.236 0.00 0.00 +0.037 A ATOM 32 C LIG 1 -8.612 0.905 2.328 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -9.941 1.296 2.139 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -10.484 1.326 0.857 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -9.702 0.967 -0.238 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -8.373 0.577 -0.049 0.00 0.00 +0.013 A ENDBRANCH 29 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 11