REMARK Name = BDB044946 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.663 0.236 -2.207 0.00 0.00 +0.125 A ATOM 2 C LIG 1 1.753 0.155 -1.141 0.00 0.00 +0.012 A ATOM 3 C LIG 1 2.074 0.773 0.081 0.00 0.00 +0.012 A ATOM 4 C LIG 1 3.281 1.466 0.246 0.00 0.00 -0.046 A ATOM 5 C LIG 1 4.171 1.538 -0.832 0.00 0.00 +0.007 A ATOM 6 C LIG 1 3.872 0.916 -2.046 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.331 -0.424 -3.361 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 2.638 0.287 -4.562 0.00 0.00 +0.229 C BRANCH 8 10 ATOM 9 C LIG 1 2.273 -1.769 -5.997 0.00 0.00 +0.007 C ATOM 10 C LIG 1 1.849 -0.335 -5.712 0.00 0.00 +0.038 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 C LIG 1 0.449 -0.587 -1.278 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 N LIG 1 0.614 -1.999 -0.990 0.00 0.00 -0.307 N ATOM 13 H LIG 1 1.466 -2.406 -1.360 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -0.414 -2.913 -1.036 0.00 0.00 +0.244 C ATOM 15 O LIG 1 -0.208 -4.076 -1.370 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 -1.782 -2.478 -0.684 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -2.035 -1.831 0.525 0.00 0.00 +0.015 A ATOM 18 C LIG 1 -3.336 -1.421 0.827 0.00 0.00 +0.024 A ATOM 19 C LIG 1 -4.408 -1.642 -0.058 0.00 0.00 +0.030 A ATOM 20 C LIG 1 -4.131 -2.343 -1.243 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -2.832 -2.763 -1.556 0.00 0.00 +0.015 A BRANCH 19 22 ATOM 22 N LIG 1 -5.690 -1.182 0.295 0.00 0.00 -0.329 N ATOM 23 C LIG 1 -5.761 0.290 0.424 0.00 0.00 +0.111 C ATOM 24 C LIG 1 -7.033 0.710 1.198 0.00 0.00 -0.019 C ATOM 25 C LIG 1 -6.916 0.288 2.676 0.00 0.00 +0.012 C ATOM 26 C LIG 1 -7.170 2.243 1.148 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -8.280 0.074 0.543 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -8.131 -1.433 0.344 0.00 0.00 +0.019 C ATOM 29 C LIG 1 -6.842 -1.772 -0.403 0.00 0.00 +0.105 C ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 4 30 ATOM 30 C LIG 1 3.613 2.144 1.556 0.00 0.00 +0.050 C BRANCH 30 31 ATOM 31 C LIG 1 3.763 1.176 2.745 0.00 0.00 +0.106 C BRANCH 31 32 ATOM 32 C LIG 1 3.815 1.962 4.042 0.00 0.00 +0.308 C ATOM 33 O LIG 1 4.095 3.147 4.135 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 3.500 1.220 5.130 0.00 0.00 -0.480 OA ATOM 35 H LIG 1 3.272 0.292 4.944 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 36 ATOM 36 C LIG 1 4.941 0.188 2.643 0.00 0.00 +0.050 C BRANCH 36 37 ATOM 37 C LIG 1 6.293 0.748 2.265 0.00 0.00 -0.047 A ATOM 38 C LIG 1 6.964 1.668 3.081 0.00 0.00 +0.003 A ATOM 39 C LIG 1 8.214 2.170 2.710 0.00 0.00 +0.000 A ATOM 40 C LIG 1 8.818 1.744 1.529 0.00 0.00 +0.000 A ATOM 41 C LIG 1 8.175 0.812 0.720 0.00 0.00 +0.000 A ATOM 42 C LIG 1 6.922 0.314 1.088 0.00 0.00 +0.003 A ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 13