REMARK Name = BDB014971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.781 0.823 0.103 0.00 0.00 +0.121 A ATOM 2 C LIG 1 1.625 1.646 -1.012 0.00 0.00 +0.049 A ATOM 3 C LIG 1 0.358 1.867 -1.554 0.00 0.00 +0.049 A ATOM 4 C LIG 1 -0.768 1.258 -1.000 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -0.610 0.415 0.100 0.00 0.00 +0.049 A ATOM 6 C LIG 1 0.661 0.194 0.646 0.00 0.00 +0.049 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 3.067 0.657 0.529 0.00 0.00 -0.489 OA BRANCH 7 8 ATOM 8 C LIG 1 3.284 0.412 1.925 0.00 0.00 +0.261 C BRANCH 8 9 ATOM 9 C LIG 1 3.925 -0.965 2.126 0.00 0.00 +0.166 C BRANCH 9 10 ATOM 10 O LIG 1 2.986 -1.976 1.715 0.00 0.00 -0.387 OA ATOM 11 H LIG 1 2.812 -1.815 0.768 0.00 0.00 +0.210 HD ENDBRANCH 9 10 BRANCH 9 12 ATOM 12 C LIG 1 5.257 -1.205 1.373 0.00 0.00 +0.119 C BRANCH 12 13 ATOM 13 N LIG 1 6.385 -0.372 1.838 0.00 0.00 -0.295 NA ATOM 14 C LIG 1 7.660 -1.115 1.760 0.00 0.00 +0.120 C ATOM 15 C LIG 1 8.262 -1.124 0.377 0.00 0.00 -0.030 A ATOM 16 C LIG 1 8.338 0.107 -0.294 0.00 0.00 -0.042 A ATOM 17 C LIG 1 8.938 0.188 -1.551 0.00 0.00 +0.004 A ATOM 18 C LIG 1 9.446 -0.967 -2.146 0.00 0.00 +0.000 A ATOM 19 C LIG 1 9.365 -2.195 -1.484 0.00 0.00 +0.000 A ATOM 20 C LIG 1 7.778 1.301 0.431 0.00 0.00 +0.051 C ATOM 21 C LIG 1 8.778 -2.275 -0.220 0.00 0.00 +0.005 A ATOM 22 C LIG 1 6.448 0.929 1.121 0.00 0.00 +0.089 C ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 23 ATOM 23 O LIG 1 -1.946 1.559 -1.623 0.00 0.00 -0.489 OA BRANCH 23 24 ATOM 24 C LIG 1 -3.136 0.951 -1.105 0.00 0.00 +0.261 C BRANCH 24 25 ATOM 25 C LIG 1 -4.333 1.420 -1.943 0.00 0.00 +0.166 C BRANCH 25 26 ATOM 26 O LIG 1 -4.318 0.768 -3.226 0.00 0.00 -0.387 OA ATOM 27 H LIG 1 -4.684 -0.122 -3.055 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -5.694 1.130 -1.272 0.00 0.00 +0.119 C BRANCH 28 29 ATOM 29 N LIG 1 -5.972 -0.325 -1.234 0.00 0.00 -0.295 NA ATOM 30 C LIG 1 -7.346 -0.634 -1.684 0.00 0.00 +0.120 C ATOM 31 C LIG 1 -8.430 -0.297 -0.685 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -8.151 -0.255 0.692 0.00 0.00 -0.042 A ATOM 33 C LIG 1 -9.182 0.015 1.602 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -10.485 0.223 1.151 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -10.767 0.167 -0.212 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.741 -0.441 1.189 0.00 0.00 +0.051 C ATOM 37 C LIG 1 -9.747 -0.096 -1.126 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -5.769 -0.924 0.098 0.00 0.00 +0.089 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 12