REMARK Name = BDB043350 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.035 -1.018 -1.271 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.227 -0.803 -0.394 0.00 0.00 +0.242 C ATOM 3 N LIG 1 -1.412 -0.811 -1.105 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.358 -0.980 -2.101 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.156 -0.623 0.818 0.00 0.00 -0.273 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.782 -0.727 -0.557 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.454 0.653 -0.855 0.00 0.00 +0.163 C BRANCH 7 8 ATOM 8 O LIG 1 -4.841 0.398 -1.187 0.00 0.00 -0.387 OA ATOM 9 H LIG 1 -5.203 1.214 -1.576 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -3.450 1.790 0.197 0.00 0.00 +0.145 C BRANCH 10 11 ATOM 11 O LIG 1 -4.229 1.403 1.336 0.00 0.00 -0.389 OA ATOM 12 H LIG 1 -5.054 1.020 0.984 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 -2.088 2.288 0.687 0.00 0.00 +0.037 C BRANCH 13 14 ATOM 14 C LIG 1 -1.421 3.416 -0.128 0.00 0.00 -0.015 C ATOM 15 C LIG 1 -1.214 3.083 -1.602 0.00 0.00 +0.007 C ATOM 16 C LIG 1 -2.167 4.745 0.014 0.00 0.00 +0.007 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -2.942 -1.322 0.857 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 -4.352 -1.860 1.188 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -4.448 -2.224 2.676 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -5.866 -2.639 3.074 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -6.650 -3.305 1.943 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -5.730 -4.027 0.971 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -4.729 -3.074 0.313 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 O LIG 1 2.239 -0.882 -0.521 0.00 0.00 -0.355 OA BRANCH 24 25 ATOM 25 C LIG 1 2.886 0.391 -0.612 0.00 0.00 +0.209 C BRANCH 25 26 ATOM 26 C LIG 1 4.350 0.269 -0.126 0.00 0.00 +0.245 C ATOM 27 N LIG 1 4.625 -0.326 1.098 0.00 0.00 -0.295 N ATOM 28 C LIG 1 3.669 -1.095 1.906 0.00 0.00 +0.136 C ATOM 29 C LIG 1 4.167 -1.255 3.346 0.00 0.00 +0.179 C ATOM 30 O LIG 1 5.443 -1.899 3.447 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 6.280 -1.719 2.297 0.00 0.00 +0.179 C ATOM 32 C LIG 1 6.017 -0.411 1.545 0.00 0.00 +0.136 C ATOM 33 O LIG 1 5.255 0.733 -0.828 0.00 0.00 -0.273 OA ENDBRANCH 25 26 BRANCH 25 34 ATOM 34 C LIG 1 2.143 1.506 0.144 0.00 0.00 +0.076 C BRANCH 34 35 ATOM 35 C LIG 1 2.723 2.888 -0.046 0.00 0.00 -0.044 A ATOM 36 C LIG 1 3.352 3.542 1.021 0.00 0.00 +0.004 A ATOM 37 C LIG 1 3.882 4.822 0.853 0.00 0.00 +0.000 A ATOM 38 C LIG 1 3.788 5.461 -0.381 0.00 0.00 +0.000 A ATOM 39 C LIG 1 3.163 4.821 -1.448 0.00 0.00 +0.000 A ATOM 40 C LIG 1 2.632 3.540 -1.282 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 25 34 ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 1 41 ATOM 41 C LIG 1 1.011 -2.450 -1.837 0.00 0.00 +0.041 C BRANCH 41 42 ATOM 42 C LIG 1 2.252 -2.834 -2.651 0.00 0.00 +0.003 C BRANCH 42 44 ATOM 43 C LIG 1 3.611 -2.476 -4.740 0.00 0.00 +0.004 C ATOM 44 C LIG 1 2.418 -2.004 -3.924 0.00 0.00 -0.003 C ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 18