REMARK Name = BDB025531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.782 -0.389 0.048 0.00 0.00 +0.241 C ATOM 2 N LIG 1 -1.093 -1.276 0.848 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.068 -2.162 0.282 0.00 0.00 +0.164 C ATOM 4 C LIG 1 0.815 -2.487 1.484 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -0.171 -2.517 2.652 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -1.163 -1.408 2.298 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -1.518 -0.308 -1.153 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.688 -3.454 -0.265 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -0.081 -4.208 -1.220 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -0.719 -4.950 -1.489 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -1.720 -3.923 0.227 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 0.987 -3.942 -2.202 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 0.572 -2.980 -3.332 0.00 0.00 +0.231 C ATOM 14 O LIG 1 -0.504 -2.394 -3.370 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 1.441 -2.843 -4.376 0.00 0.00 -0.328 N ATOM 16 H LIG 1 2.400 -3.157 -4.365 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 1.166 -2.188 -5.100 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 2.436 -3.846 -1.671 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 3.013 -2.589 -1.063 0.00 0.00 -0.045 A ATOM 20 C LIG 1 2.761 -1.300 -1.546 0.00 0.00 +0.004 A ATOM 21 C LIG 1 3.333 -0.177 -0.934 0.00 0.00 +0.009 A ATOM 22 C LIG 1 4.208 -0.306 0.153 0.00 0.00 -0.018 A ATOM 23 C LIG 1 4.512 -1.600 0.594 0.00 0.00 +0.009 A ATOM 24 C LIG 1 3.929 -2.722 -0.007 0.00 0.00 +0.004 A BRANCH 22 25 ATOM 25 C LIG 1 4.789 0.878 0.804 0.00 0.00 -0.018 A ATOM 26 C LIG 1 3.968 1.904 1.300 0.00 0.00 +0.008 A ATOM 27 C LIG 1 4.517 3.032 1.916 0.00 0.00 +0.001 A ATOM 28 C LIG 1 5.898 3.152 2.049 0.00 0.00 +0.000 A ATOM 29 C LIG 1 6.731 2.143 1.567 0.00 0.00 +0.001 A ATOM 30 C LIG 1 6.179 1.015 0.953 0.00 0.00 +0.008 A ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 31 ATOM 31 O LIG 1 0.490 -2.256 3.880 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 1.168 -2.942 4.001 0.00 0.00 +0.210 HD ENDBRANCH 5 31 BRANCH 1 33 ATOM 33 C LIG 1 -2.868 0.489 0.685 0.00 0.00 +0.200 C BRANCH 33 34 ATOM 34 N LIG 1 -2.485 1.900 0.650 0.00 0.00 -0.239 N ATOM 35 N LIG 1 -2.838 2.697 1.687 0.00 0.00 -0.065 NA ATOM 36 N LIG 1 -2.327 3.903 1.470 0.00 0.00 -0.134 NA ATOM 37 C LIG 1 -1.627 3.850 0.304 0.00 0.00 +0.086 A ATOM 38 C LIG 1 -1.685 2.584 -0.222 0.00 0.00 +0.134 A BRANCH 37 39 ATOM 39 C LIG 1 -0.859 5.037 -0.318 0.00 0.00 +0.041 C ATOM 40 C LIG 1 -1.383 5.661 -1.587 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -1.482 6.411 -0.288 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 33 34 BRANCH 33 42 ATOM 42 C LIG 1 -4.320 0.132 0.184 0.00 0.00 -0.004 C ATOM 43 C LIG 1 -5.370 1.034 0.870 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -4.636 -1.320 0.644 0.00 0.00 +0.013 C BRANCH 42 46 ATOM 45 C LIG 1 -4.327 1.474 -2.079 0.00 0.00 +0.004 C ATOM 46 C LIG 1 -4.549 0.155 -1.355 0.00 0.00 +0.005 C ENDBRANCH 42 46 ENDBRANCH 33 42 ENDBRANCH 1 33 TORSDOF 12