REMARK Name = BDB044627 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.410 0.715 -1.779 0.00 0.00 -0.302 N ATOM 2 H LIG 1 0.200 1.664 -1.507 0.00 0.00 +0.153 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.446 0.122 -2.696 0.00 0.00 +0.110 C ATOM 4 C LIG 1 -1.440 1.048 -3.429 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -2.654 0.232 -3.900 0.00 0.00 +0.147 C ATOM 6 C LIG 1 -3.780 0.154 -2.901 0.00 0.00 +0.046 C ATOM 7 C LIG 1 -3.952 1.115 -1.973 0.00 0.00 +0.118 C ATOM 8 C LIG 1 -3.037 2.240 -1.921 0.00 0.00 +0.042 C ATOM 9 N LIG 1 -2.310 -1.098 -4.379 0.00 0.00 -0.264 NA ATOM 10 C LIG 1 -1.253 -1.658 -3.918 0.00 0.00 +0.217 C ATOM 11 C LIG 1 -1.871 2.236 -2.588 0.00 0.00 -0.010 C ATOM 12 N LIG 1 -0.402 -1.140 -2.996 0.00 0.00 -0.225 NA BRANCH 7 13 ATOM 13 O LIG 1 -4.975 1.222 -1.064 0.00 0.00 -0.492 OA BRANCH 13 14 ATOM 14 C LIG 1 -6.083 0.330 -1.219 0.00 0.00 +0.230 C BRANCH 14 15 ATOM 15 C LIG 1 -7.217 0.783 -0.298 0.00 0.00 +0.056 C BRANCH 15 16 ATOM 16 C LIG 1 -6.950 0.498 1.188 0.00 0.00 +0.087 C BRANCH 16 17 ATOM 17 N LIG 1 -6.904 -0.944 1.494 0.00 0.00 -0.302 NA ATOM 18 C LIG 1 -8.236 -1.569 1.515 0.00 0.00 +0.084 C ATOM 19 C LIG 1 -8.800 -1.329 2.908 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -7.585 -1.062 3.785 0.00 0.00 +0.017 C ATOM 21 C LIG 1 -6.390 -1.184 2.853 0.00 0.00 +0.084 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 3 BRANCH 1 25 ATOM 22 C LIG 1 3.974 -0.619 0.117 0.00 0.00 +0.035 A ATOM 23 C LIG 1 3.346 -1.429 -0.832 0.00 0.00 +0.025 A ATOM 24 C LIG 1 2.164 -1.014 -1.465 0.00 0.00 +0.025 A ATOM 25 C LIG 1 1.581 0.220 -1.173 0.00 0.00 +0.032 A ATOM 26 C LIG 1 2.218 1.019 -0.209 0.00 0.00 +0.025 A ATOM 27 C LIG 1 3.399 0.610 0.426 0.00 0.00 +0.025 A BRANCH 22 30 ATOM 28 O LIG 1 5.550 0.391 2.434 0.00 0.00 -0.252 OA ATOM 29 C LIG 1 5.895 -0.542 1.721 0.00 0.00 +0.304 C ATOM 30 N LIG 1 5.175 -1.091 0.680 0.00 0.00 -0.269 N ATOM 31 H LIG 1 5.483 -2.005 0.386 0.00 0.00 +0.156 HD ATOM 32 N LIG 1 7.091 -1.214 1.883 0.00 0.00 -0.295 N ATOM 33 H LIG 1 7.473 -1.629 1.048 0.00 0.00 +0.151 HD BRANCH 32 34 ATOM 34 C LIG 1 8.069 -0.762 2.850 0.00 0.00 +0.141 C BRANCH 34 35 ATOM 35 C LIG 1 9.139 0.065 2.184 0.00 0.00 -0.030 A ATOM 36 C LIG 1 8.928 1.430 1.948 0.00 0.00 +0.005 A ATOM 37 C LIG 1 9.900 2.196 1.304 0.00 0.00 +0.000 A ATOM 38 C LIG 1 11.089 1.603 0.885 0.00 0.00 +0.000 A ATOM 39 C LIG 1 11.309 0.245 1.112 0.00 0.00 +0.000 A ATOM 40 C LIG 1 10.337 -0.523 1.754 0.00 0.00 +0.005 A ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 22 30 ENDBRANCH 1 25 TORSDOF 10