REMARK Name = BDB033896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.477 0.713 -1.799 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.682 -0.075 -1.166 0.00 0.00 +0.237 C ATOM 3 N LIG 1 -1.285 0.529 -0.092 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.065 1.496 0.141 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.017 -1.184 -1.586 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.441 -0.042 0.592 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -3.382 1.131 0.933 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -4.663 0.764 1.278 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -4.891 -0.215 1.401 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -2.998 2.300 0.918 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -5.646 1.742 1.723 0.00 0.00 +0.110 C ATOM 12 C LIG 1 -7.055 1.239 1.513 0.00 0.00 +0.014 A ATOM 13 C LIG 1 -8.024 1.402 2.511 0.00 0.00 +0.125 A ATOM 14 C LIG 1 -9.320 0.920 2.328 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -9.678 0.308 1.128 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -8.737 0.175 0.110 0.00 0.00 +0.001 A ATOM 17 O LIG 1 -7.776 2.007 3.715 0.00 0.00 -0.492 OA ATOM 18 C LIG 1 -6.611 2.835 3.724 0.00 0.00 +0.231 C ATOM 19 C LIG 1 -7.435 0.642 0.298 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -5.405 2.087 3.193 0.00 0.00 +0.068 C ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -2.036 -0.778 1.876 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -1.230 -2.053 1.605 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 -0.917 -2.799 2.905 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 -0.063 -4.051 2.697 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 -0.765 -5.075 1.933 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 -0.175 -5.903 1.855 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 -0.920 -4.752 0.978 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 28 C LIG 1 2.757 -0.049 -2.493 0.00 0.00 +0.234 C ATOM 29 N LIG 1 1.440 -0.318 -2.219 0.00 0.00 -0.300 N ATOM 30 H LIG 1 1.040 -1.222 -2.460 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 3.196 1.099 -2.454 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 3.618 -1.288 -2.820 0.00 0.00 +0.165 C BRANCH 32 34 ATOM 33 C LIG 1 5.141 -0.535 -4.606 0.00 0.00 +0.213 C ATOM 34 N LIG 1 4.934 -0.854 -3.282 0.00 0.00 -0.304 N ATOM 35 H LIG 1 5.495 -0.363 -2.588 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 4.331 -0.796 -5.489 0.00 0.00 -0.276 OA BRANCH 33 38 ATOM 37 C LIG 1 6.701 0.463 -6.315 0.00 0.00 +0.013 C ATOM 38 C LIG 1 6.471 0.150 -4.847 0.00 0.00 +0.092 C ENDBRANCH 33 38 ENDBRANCH 32 34 BRANCH 32 39 ATOM 39 C LIG 1 3.718 -2.226 -1.610 0.00 0.00 +0.094 C BRANCH 39 40 ATOM 40 C LIG 1 4.246 -1.533 -0.387 0.00 0.00 +0.082 A ATOM 41 S LIG 1 3.330 -1.510 1.065 0.00 0.00 -0.072 S ATOM 42 C LIG 1 4.558 -0.574 1.827 0.00 0.00 +0.039 A ATOM 43 C LIG 1 5.589 -0.350 0.914 0.00 0.00 +0.078 A ATOM 44 C LIG 1 6.708 0.399 1.328 0.00 0.00 +0.029 A ATOM 45 C LIG 1 6.765 0.903 2.633 0.00 0.00 +0.005 A ATOM 46 C LIG 1 5.720 0.682 3.533 0.00 0.00 -0.049 A ATOM 47 C LIG 1 5.808 1.205 4.939 0.00 0.00 +0.044 C ATOM 48 C LIG 1 4.605 -0.075 3.140 0.00 0.00 +0.020 A ATOM 49 N LIG 1 5.402 -0.906 -0.342 0.00 0.00 -0.244 NA ENDBRANCH 39 40 ENDBRANCH 32 39 ENDBRANCH 28 32 ENDBRANCH 1 29 BRANCH 1 50 ATOM 50 C LIG 1 0.027 1.663 -2.951 0.00 0.00 +0.087 C ATOM 51 C LIG 1 -0.261 0.921 -4.261 0.00 0.00 +0.043 C ATOM 52 C LIG 1 -1.196 2.508 -2.570 0.00 0.00 +0.043 C BRANCH 50 53 ATOM 53 O LIG 1 1.063 2.626 -3.221 0.00 0.00 -0.387 OA ATOM 54 H LIG 1 1.935 2.184 -3.124 0.00 0.00 +0.210 HD ENDBRANCH 50 53 ENDBRANCH 1 50 TORSDOF 17