REMARK Name = BDB008226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.406 -0.001 -0.317 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.893 -1.166 -0.181 0.00 0.00 +0.237 C ATOM 3 N LIG 1 0.652 -0.938 -0.678 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.342 -1.716 -1.258 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.474 -2.178 -0.604 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 2.608 -0.246 0.869 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 N LIG 1 3.975 -0.822 0.958 0.00 0.00 -0.301 N ATOM 8 H LIG 1 4.098 -1.691 0.442 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 5.016 -0.341 1.712 0.00 0.00 +0.216 C ATOM 10 O LIG 1 4.926 0.653 2.425 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 6.296 -1.168 1.593 0.00 0.00 +0.069 C ATOM 12 C LIG 1 6.806 -1.185 0.152 0.00 0.00 +0.017 C ATOM 13 C LIG 1 7.382 -0.630 2.524 0.00 0.00 +0.017 C ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 1.916 -0.335 2.254 0.00 0.00 +0.032 C ATOM 15 C LIG 1 1.756 -1.755 2.792 0.00 0.00 +0.006 C ENDBRANCH 6 14 BRANCH 6 17 ATOM 16 C LIG 1 3.341 1.403 -0.985 0.00 0.00 +0.006 C ATOM 17 C LIG 1 2.676 1.223 0.378 0.00 0.00 +0.032 C ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 -1.682 -0.797 0.034 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -2.616 -0.077 0.751 0.00 0.00 -0.310 N ATOM 20 H LIG 1 -2.337 0.808 1.156 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -1.855 -1.954 -0.342 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -3.879 -0.655 1.206 0.00 0.00 +0.078 C BRANCH 22 23 ATOM 23 C LIG 1 -5.072 0.306 0.923 0.00 0.00 +0.003 C ATOM 24 C LIG 1 -5.521 0.166 -0.542 0.00 0.00 +0.009 C ATOM 25 C LIG 1 -4.798 1.792 1.194 0.00 0.00 +0.009 C ENDBRANCH 22 23 BRANCH 22 26 ATOM 26 C LIG 1 -3.803 -1.164 2.678 0.00 0.00 +0.003 C ATOM 27 C LIG 1 -3.528 -0.081 3.724 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -2.768 -2.288 2.832 0.00 0.00 +0.009 C ENDBRANCH 22 26 ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 29 ATOM 29 C LIG 1 -0.681 1.018 -1.435 0.00 0.00 +0.033 C BRANCH 29 30 ATOM 30 C LIG 1 -1.100 0.390 -2.772 0.00 0.00 +0.023 C BRANCH 30 31 ATOM 31 C LIG 1 -1.372 1.465 -3.825 0.00 0.00 +0.115 C BRANCH 31 32 ATOM 32 N LIG 1 -1.690 0.828 -5.096 0.00 0.00 -0.356 N ATOM 33 H LIG 1 -0.931 0.215 -5.390 0.00 0.00 +0.162 HD BRANCH 32 34 ATOM 34 C LIG 1 -2.055 1.555 -6.175 0.00 0.00 +0.188 C ATOM 35 N LIG 1 -1.446 1.404 -7.293 0.00 0.00 -0.269 NA ATOM 36 H LIG 1 -1.843 2.038 -7.987 0.00 0.00 +0.190 HD BRANCH 34 37 ATOM 37 N LIG 1 -3.091 2.390 -5.980 0.00 0.00 -0.370 N ATOM 38 H LIG 1 -3.759 2.008 -5.320 0.00 0.00 +0.159 HD ATOM 39 H LIG 1 -3.555 2.677 -6.832 0.00 0.00 +0.159 HD ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 16