REMARK Name = BDB063652 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.529 -0.839 -3.550 0.00 0.00 -0.269 N ATOM 2 H LIG 1 -2.217 -0.907 -4.508 0.00 0.00 +0.156 HD ATOM 3 C LIG 1 -3.884 -0.947 -3.448 0.00 0.00 +0.240 C ATOM 4 O LIG 1 -4.506 -1.075 -4.515 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 0.473 -0.423 -0.685 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -0.880 -0.443 -0.368 0.00 0.00 +0.121 A ATOM 7 N LIG 1 -1.885 -0.566 -1.274 0.00 0.00 -0.240 NA ATOM 8 C LIG 1 -1.553 -0.695 -2.566 0.00 0.00 +0.125 A ATOM 9 C LIG 1 -0.226 -0.681 -2.985 0.00 0.00 +0.044 A ATOM 10 C LIG 1 0.792 -0.543 -2.037 0.00 0.00 +0.013 A BRANCH 5 14 ATOM 11 N LIG 1 3.401 -0.365 1.424 0.00 0.00 -0.270 N ATOM 12 N LIG 1 2.566 0.215 2.305 0.00 0.00 -0.179 NA ATOM 13 C LIG 1 1.403 0.261 1.651 0.00 0.00 +0.143 A ATOM 14 C LIG 1 1.485 -0.273 0.343 0.00 0.00 +0.021 A ATOM 15 C LIG 1 2.803 -0.670 0.233 0.00 0.00 +0.116 A BRANCH 11 16 ATOM 16 C LIG 1 4.785 -0.601 1.788 0.00 0.00 +0.152 C BRANCH 16 17 ATOM 17 C LIG 1 5.554 0.701 1.950 0.00 0.00 +0.119 C BRANCH 17 20 ATOM 18 N LIG 1 7.740 1.576 2.450 0.00 0.00 -0.313 N ATOM 19 H LIG 1 7.293 2.469 2.284 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 7.013 0.427 2.219 0.00 0.00 +0.215 C ATOM 21 O LIG 1 7.493 -0.701 2.230 0.00 0.00 -0.276 OA BRANCH 18 22 ATOM 22 C LIG 1 9.191 1.551 2.533 0.00 0.00 +0.132 C BRANCH 22 23 ATOM 23 C LIG 1 9.856 1.917 1.198 0.00 0.00 +0.178 C BRANCH 23 24 ATOM 24 O LIG 1 9.398 1.121 0.103 0.00 0.00 -0.378 OA BRANCH 24 26 ATOM 25 C LIG 1 11.283 -0.176 -0.685 0.00 0.00 +0.034 C ATOM 26 C LIG 1 9.956 -0.191 0.052 0.00 0.00 +0.156 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 5 14 ENDBRANCH 1 8 BRANCH 3 27 ATOM 27 C LIG 1 -4.629 -0.929 -2.083 0.00 0.00 +0.171 C BRANCH 27 28 ATOM 28 C LIG 1 -4.679 -2.317 -1.449 0.00 0.00 -0.022 A ATOM 29 C LIG 1 -4.968 -3.470 -2.197 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -5.024 -4.723 -1.583 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -4.806 -4.841 -0.212 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -4.538 -3.704 0.548 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -4.482 -2.451 -0.065 0.00 0.00 +0.005 A ENDBRANCH 27 28 BRANCH 27 34 ATOM 34 N LIG 1 -6.025 -0.442 -2.264 0.00 0.00 -0.301 NA ATOM 35 H LIG 1 -6.428 -0.991 -3.026 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 -6.133 0.982 -2.606 0.00 0.00 +0.089 C BRANCH 36 37 ATOM 37 C LIG 1 -5.534 1.997 -1.595 0.00 0.00 +0.030 C ATOM 38 C LIG 1 -5.880 3.428 -2.028 0.00 0.00 +0.014 C BRANCH 37 39 ATOM 39 C LIG 1 -5.946 1.787 -0.145 0.00 0.00 -0.043 A ATOM 40 C LIG 1 -7.277 1.539 0.220 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -7.626 1.351 1.561 0.00 0.00 +0.019 A ATOM 42 C LIG 1 -6.648 1.416 2.556 0.00 0.00 +0.052 A ATOM 43 C LIG 1 -5.321 1.673 2.206 0.00 0.00 +0.019 A ATOM 44 C LIG 1 -4.973 1.859 0.865 0.00 0.00 +0.005 A BRANCH 42 45 ATOM 45 C LIG 1 -7.005 1.224 3.931 0.00 0.00 +0.099 C ATOM 46 N LIG 1 -7.288 1.074 5.046 0.00 0.00 -0.191 NA ENDBRANCH 42 45 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 27 34 ENDBRANCH 3 27 TORSDOF 16