REMARK Name = BDB012052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.210 -1.363 0.346 0.00 0.00 +0.126 A ATOM 2 N LIG 1 1.917 -1.338 -0.037 0.00 0.00 -0.223 NA ATOM 3 C LIG 1 1.165 -0.285 0.360 0.00 0.00 +0.125 A ATOM 4 C LIG 1 1.643 0.772 1.137 0.00 0.00 +0.035 A ATOM 5 C LIG 1 2.983 0.718 1.520 0.00 0.00 +0.016 A ATOM 6 C LIG 1 3.775 -0.361 1.124 0.00 0.00 +0.044 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 0.802 1.892 1.556 0.00 0.00 +0.084 A ATOM 8 N LIG 1 0.232 1.984 2.820 0.00 0.00 -0.299 N ATOM 9 C LIG 1 -0.570 3.120 2.821 0.00 0.00 +0.139 A ATOM 10 C LIG 1 -1.273 3.429 4.019 0.00 0.00 +0.050 A ATOM 11 C LIG 1 -1.165 2.624 5.098 0.00 0.00 -0.046 A ATOM 12 C LIG 1 -0.319 1.433 5.054 0.00 0.00 +0.021 A ATOM 13 C LIG 1 -1.896 2.889 6.381 0.00 0.00 +0.044 C ATOM 14 N LIG 1 -0.555 3.724 1.655 0.00 0.00 -0.227 NA ATOM 15 C LIG 1 0.353 1.143 3.929 0.00 0.00 +0.093 A ATOM 16 C LIG 1 0.285 2.979 0.859 0.00 0.00 +0.101 A BRANCH 16 17 ATOM 17 C LIG 1 0.492 3.325 -0.533 0.00 0.00 +0.039 A ATOM 18 C LIG 1 -0.494 3.968 -1.256 0.00 0.00 +0.124 A ATOM 19 N LIG 1 -0.388 4.306 -2.562 0.00 0.00 -0.240 NA ATOM 20 C LIG 1 0.776 3.997 -3.163 0.00 0.00 +0.126 A ATOM 21 C LIG 1 0.928 4.367 -4.603 0.00 0.00 +0.088 C ATOM 22 N LIG 1 1.816 3.401 -2.551 0.00 0.00 -0.240 NA ATOM 23 C LIG 1 1.646 3.081 -1.247 0.00 0.00 +0.124 A ENDBRANCH 16 17 ENDBRANCH 4 7 BRANCH 1 25 ATOM 24 C LIG 1 5.219 -2.835 0.092 0.00 0.00 +0.235 C ATOM 25 N LIG 1 3.900 -2.483 -0.100 0.00 0.00 -0.269 N ATOM 26 H LIG 1 3.368 -3.083 -0.724 0.00 0.00 +0.156 HD ATOM 27 O LIG 1 6.051 -2.192 0.728 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 5.529 -4.219 -0.538 0.00 0.00 +0.137 C ATOM 29 C LIG 1 7.035 -4.457 -0.615 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 4.643 -5.649 -2.308 0.00 0.00 +0.101 C ATOM 31 N LIG 1 4.877 -4.282 -1.869 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 5.464 -3.797 -2.553 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 3 33 ATOM 33 C LIG 1 -0.196 -0.363 -0.068 0.00 0.00 -0.040 C ATOM 34 C LIG 1 -1.350 -0.405 -0.404 0.00 0.00 -0.059 C BRANCH 34 35 ATOM 35 C LIG 1 -2.732 -0.440 -0.773 0.00 0.00 +0.026 A ATOM 36 C LIG 1 -3.386 -1.665 -0.916 0.00 0.00 +0.025 A ATOM 37 C LIG 1 -4.749 -1.718 -1.257 0.00 0.00 -0.014 A ATOM 38 C LIG 1 -5.472 -0.521 -1.461 0.00 0.00 +0.003 A ATOM 39 C LIG 1 -6.840 -0.644 -1.797 0.00 0.00 +0.046 A ATOM 40 N LIG 1 -7.472 -1.840 -1.927 0.00 0.00 -0.260 NA ATOM 41 C LIG 1 -6.744 -2.954 -1.724 0.00 0.00 +0.111 A ATOM 42 C LIG 1 -7.706 0.561 -2.031 0.00 0.00 +0.066 C ATOM 43 C LIG 1 -4.787 0.707 -1.316 0.00 0.00 +0.011 A ATOM 44 C LIG 1 -5.402 -2.946 -1.392 0.00 0.00 +0.028 A ATOM 45 C LIG 1 -3.431 0.746 -0.974 0.00 0.00 +0.017 A ENDBRANCH 34 35 ENDBRANCH 3 33 TORSDOF 7