REMARK Name = BDB043437 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.209 -2.008 -1.401 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.929 -1.189 -0.474 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.331 -1.581 -1.321 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.604 -1.456 -0.213 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.115 -1.301 0.909 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.850 -0.701 0.561 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.011 0.061 -0.116 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.166 1.513 0.390 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -2.992 2.416 -0.048 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.309 3.214 -1.308 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.519 4.130 -1.116 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.531 3.596 -0.102 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.530 2.074 -0.065 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.349 -1.872 1.460 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -2.260 -2.628 2.033 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -1.450 -2.077 1.968 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.275 -1.451 2.629 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -4.746 -2.665 3.236 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -3.951 -3.227 3.339 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -3.569 -0.616 3.712 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -5.442 -0.795 5.465 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -4.532 0.133 4.662 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -3.724 1.012 5.621 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.606 -1.645 -1.151 0.00 0.00 -0.302 N ATOM 25 H LIG 1 2.027 -2.061 -0.329 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.062 -0.399 -1.526 0.00 0.00 +0.233 C ATOM 27 O LIG 1 1.406 0.378 -2.219 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.443 -0.018 -0.983 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 4.101 0.898 -1.966 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 3.439 1.628 -2.255 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 4.624 0.158 -3.380 0.00 0.00 +0.098 S ATOM 32 O LIG 1 3.913 0.784 -4.465 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 4.645 -1.272 -3.187 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 6.201 0.714 -3.397 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 6.411 2.139 -3.767 0.00 0.00 +0.138 C ATOM 36 C LIG 1 7.897 2.489 -3.637 0.00 0.00 +0.177 C ATOM 37 O LIG 1 8.404 2.353 -2.300 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 7.663 1.412 -1.508 0.00 0.00 +0.177 C ATOM 39 C LIG 1 7.117 0.235 -2.323 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 3.248 0.691 0.366 0.00 0.00 +0.065 C BRANCH 40 41 ATOM 41 C LIG 1 4.543 1.000 1.083 0.00 0.00 -0.045 A ATOM 42 C LIG 1 5.366 -0.032 1.558 0.00 0.00 +0.004 A ATOM 43 C LIG 1 6.562 0.261 2.217 0.00 0.00 +0.000 A ATOM 44 C LIG 1 6.943 1.586 2.416 0.00 0.00 +0.000 A ATOM 45 C LIG 1 6.126 2.621 1.961 0.00 0.00 +0.000 A ATOM 46 C LIG 1 4.932 2.330 1.298 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 0.055 -3.533 -1.500 0.00 0.00 +0.067 C BRANCH 47 48 ATOM 48 C LIG 1 -1.290 -3.961 -2.036 0.00 0.00 -0.045 A ATOM 49 C LIG 1 -1.586 -3.821 -3.400 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -2.842 -4.179 -3.889 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -3.813 -4.679 -3.023 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -3.527 -4.827 -1.667 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -2.269 -4.475 -1.175 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 19