REMARK Name = BDB022709 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.095 0.829 1.070 0.00 0.00 -0.309 N ATOM 2 H LIG 1 0.481 1.373 0.428 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.424 0.752 0.710 0.00 0.00 +0.223 A ATOM 4 N LIG 1 -1.876 1.617 -0.298 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -3.178 1.603 -0.713 0.00 0.00 +0.168 A ATOM 6 C LIG 1 -3.266 2.561 -1.704 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -1.942 3.073 -1.805 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -4.059 0.742 -0.141 0.00 0.00 -0.175 NA ATOM 9 C LIG 1 -3.579 -0.035 0.785 0.00 0.00 +0.323 A ATOM 10 N LIG 1 -1.085 2.494 -0.957 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -2.280 -0.073 1.240 0.00 0.00 -0.161 NA BRANCH 6 12 ATOM 12 C LIG 1 -4.482 2.956 -2.486 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -4.864 4.416 -2.232 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -4.299 2.702 -3.984 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 O LIG 1 -4.337 -0.949 1.440 0.00 0.00 -0.459 OA BRANCH 15 16 ATOM 16 C LIG 1 -5.731 -1.059 1.089 0.00 0.00 +0.179 C ATOM 17 C LIG 1 -5.902 -1.933 -0.150 0.00 0.00 +0.060 C ATOM 18 C LIG 1 -7.383 -2.092 -0.505 0.00 0.00 +0.087 C ATOM 19 N LIG 1 -8.279 -2.013 0.660 0.00 0.00 -0.305 NA ATOM 20 C LIG 1 -9.560 -2.657 0.379 0.00 0.00 +0.104 C ATOM 21 C LIG 1 -7.654 -2.554 1.865 0.00 0.00 +0.087 C ATOM 22 C LIG 1 -6.463 -1.686 2.283 0.00 0.00 +0.060 C ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.577 -0.257 1.744 0.00 0.00 +0.139 C BRANCH 23 26 ATOM 24 C LIG 1 4.373 0.084 1.506 0.00 0.00 +0.034 A ATOM 25 C LIG 1 3.057 -0.303 1.243 0.00 0.00 +0.028 A ATOM 26 C LIG 1 1.998 0.149 2.049 0.00 0.00 -0.029 A ATOM 27 C LIG 1 2.272 1.013 3.118 0.00 0.00 +0.005 A ATOM 28 C LIG 1 3.581 1.403 3.388 0.00 0.00 +0.002 A ATOM 29 C LIG 1 4.626 0.938 2.587 0.00 0.00 +0.023 A BRANCH 24 31 ATOM 30 C LIG 1 5.500 -1.141 -0.375 0.00 0.00 +0.240 C ATOM 31 N LIG 1 5.482 -0.329 0.746 0.00 0.00 -0.284 N ATOM 32 H LIG 1 6.389 0.013 1.046 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 4.522 -1.653 -0.914 0.00 0.00 -0.273 OA BRANCH 30 36 ATOM 34 C LIG 1 8.354 0.718 -0.649 0.00 0.00 +0.240 C ATOM 35 N LIG 1 7.969 -0.562 -0.276 0.00 0.00 -0.282 N ATOM 36 C LIG 1 6.917 -1.364 -0.951 0.00 0.00 +0.188 C ATOM 37 C LIG 1 7.243 -2.868 -0.920 0.00 0.00 +0.191 C ATOM 38 O LIG 1 7.529 -3.393 0.383 0.00 0.00 -0.376 OA ATOM 39 C LIG 1 8.196 -2.488 1.266 0.00 0.00 +0.179 C ATOM 40 C LIG 1 8.898 -1.329 0.561 0.00 0.00 +0.137 C ATOM 41 O LIG 1 9.383 1.239 -0.226 0.00 0.00 -0.271 OA BRANCH 34 43 ATOM 42 C LIG 1 7.890 2.573 -2.183 0.00 0.00 +0.013 C ATOM 43 C LIG 1 7.451 1.469 -1.563 0.00 0.00 +0.060 C ENDBRANCH 34 43 ENDBRANCH 30 36 ENDBRANCH 24 31 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 9