REMARK Name = BDB044944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.401 -0.876 -3.841 0.00 0.00 +0.125 A ATOM 2 C LIG 1 1.383 -1.508 -3.107 0.00 0.00 +0.012 A ATOM 3 C LIG 1 1.721 -2.287 -1.983 0.00 0.00 +0.012 A ATOM 4 C LIG 1 3.046 -2.412 -1.554 0.00 0.00 -0.046 A ATOM 5 C LIG 1 4.047 -1.776 -2.292 0.00 0.00 +0.007 A ATOM 6 C LIG 1 3.727 -1.019 -3.425 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.992 -0.142 -4.919 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 2.959 0.454 -5.781 0.00 0.00 +0.229 C BRANCH 8 10 ATOM 9 C LIG 1 2.187 2.792 -5.176 0.00 0.00 +0.007 C ATOM 10 C LIG 1 3.372 1.843 -5.296 0.00 0.00 +0.038 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 C LIG 1 -0.078 -1.371 -3.465 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 N LIG 1 -0.805 -0.746 -2.379 0.00 0.00 -0.307 N ATOM 13 H LIG 1 -0.328 -0.006 -1.882 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -2.173 -0.844 -2.285 0.00 0.00 +0.244 C ATOM 15 O LIG 1 -2.857 -1.510 -3.054 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 -2.817 -0.067 -1.189 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -4.152 0.309 -1.331 0.00 0.00 +0.015 A ATOM 18 C LIG 1 -4.797 1.037 -0.320 0.00 0.00 +0.024 A ATOM 19 C LIG 1 -4.147 1.391 0.872 0.00 0.00 +0.030 A ATOM 20 C LIG 1 -2.799 1.004 0.984 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -2.139 0.280 -0.020 0.00 0.00 +0.015 A BRANCH 19 22 ATOM 22 N LIG 1 -4.760 2.122 1.891 0.00 0.00 -0.330 N ATOM 23 C LIG 1 -6.040 2.808 1.666 0.00 0.00 +0.105 C ATOM 24 C LIG 1 -7.217 1.903 2.036 0.00 0.00 +0.019 C ATOM 25 C LIG 1 -7.076 1.364 3.459 0.00 0.00 +0.003 C ATOM 26 C LIG 1 -5.711 0.710 3.668 0.00 0.00 +0.019 C ATOM 27 C LIG 1 -4.577 1.662 3.279 0.00 0.00 +0.105 C ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 4 28 ATOM 28 C LIG 1 3.378 -3.196 -0.307 0.00 0.00 +0.050 C BRANCH 28 29 ATOM 29 C LIG 1 3.182 -2.441 1.022 0.00 0.00 +0.106 C BRANCH 29 30 ATOM 30 C LIG 1 1.710 -2.202 1.281 0.00 0.00 +0.308 C ATOM 31 O LIG 1 1.083 -1.165 1.139 0.00 0.00 -0.251 OA BRANCH 30 32 ATOM 32 O LIG 1 1.080 -3.322 1.694 0.00 0.00 -0.480 OA ATOM 33 H LIG 1 0.150 -3.042 1.830 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 C LIG 1 3.984 -1.130 1.089 0.00 0.00 +0.050 C BRANCH 34 35 ATOM 35 C LIG 1 4.177 -0.634 2.505 0.00 0.00 -0.047 A ATOM 36 C LIG 1 5.183 -1.178 3.317 0.00 0.00 +0.003 A ATOM 37 C LIG 1 5.353 -0.730 4.628 0.00 0.00 +0.000 A ATOM 38 C LIG 1 4.519 0.262 5.140 0.00 0.00 +0.000 A ATOM 39 C LIG 1 3.515 0.807 4.343 0.00 0.00 +0.000 A ATOM 40 C LIG 1 3.344 0.361 3.031 0.00 0.00 +0.003 A ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 13