REMARK Name = BDB054256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.106 -1.240 1.025 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.576 -1.214 1.074 0.00 0.00 -0.308 N ATOM 3 H LIG 1 3.031 -2.121 1.103 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 3.308 -0.119 0.662 0.00 0.00 +0.234 C ATOM 5 O LIG 1 2.795 0.971 0.415 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 4.828 -0.343 0.624 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 5.400 0.352 -0.522 0.00 0.00 -0.303 N ATOM 8 H LIG 1 5.112 1.317 -0.652 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 6.591 -0.058 -1.075 0.00 0.00 +0.218 C ATOM 10 O LIG 1 7.159 -1.094 -0.736 0.00 0.00 -0.275 OA BRANCH 9 11 ATOM 11 C LIG 1 7.143 0.866 -2.145 0.00 0.00 +0.130 C BRANCH 11 12 ATOM 12 C LIG 1 7.943 1.999 -1.556 0.00 0.00 -0.039 A ATOM 13 C LIG 1 7.423 3.299 -1.521 0.00 0.00 +0.004 A ATOM 14 C LIG 1 8.157 4.337 -0.946 0.00 0.00 +0.000 A ATOM 15 C LIG 1 9.418 4.090 -0.402 0.00 0.00 +0.000 A ATOM 16 C LIG 1 9.945 2.800 -0.432 0.00 0.00 +0.000 A ATOM 17 C LIG 1 9.213 1.761 -1.008 0.00 0.00 +0.004 A ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 5.458 0.086 1.961 0.00 0.00 +0.086 C BRANCH 18 19 ATOM 19 C LIG 1 5.534 1.568 2.166 0.00 0.00 +0.038 A ATOM 20 N LIG 1 4.435 2.383 2.310 0.00 0.00 -0.348 N ATOM 21 H LIG 1 3.462 2.108 2.237 0.00 0.00 +0.166 HD ATOM 22 C LIG 1 4.886 3.662 2.473 0.00 0.00 +0.196 A ATOM 23 N LIG 1 6.196 3.718 2.450 0.00 0.00 -0.244 NA ATOM 24 C LIG 1 6.611 2.428 2.236 0.00 0.00 +0.133 A ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 25 C LIG 1 0.586 -2.251 2.080 0.00 0.00 +0.135 C BRANCH 25 26 ATOM 26 O LIG 1 0.728 -3.592 1.633 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 0.493 -4.180 2.370 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -0.826 -2.020 2.655 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 -2.007 -2.153 1.669 0.00 0.00 +0.080 C BRANCH 29 32 ATOM 30 N LIG 1 -3.156 -0.816 -0.033 0.00 0.00 -0.303 N ATOM 31 H LIG 1 -3.517 -1.712 -0.348 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 -2.437 -0.776 1.140 0.00 0.00 +0.217 C ATOM 33 O LIG 1 -2.180 0.275 1.721 0.00 0.00 -0.275 OA BRANCH 30 34 ATOM 34 C LIG 1 -3.932 0.342 -0.496 0.00 0.00 +0.162 C BRANCH 34 35 ATOM 35 C LIG 1 -5.402 -0.066 -0.209 0.00 0.00 +0.241 C ATOM 36 N LIG 1 -6.199 0.860 0.465 0.00 0.00 -0.258 N ATOM 37 C LIG 1 -5.655 1.669 1.544 0.00 0.00 +0.140 C ATOM 38 O LIG 1 -5.779 -1.179 -0.603 0.00 0.00 -0.273 OA BRANCH 36 39 ATOM 39 C LIG 1 -7.580 0.984 0.116 0.00 0.00 +0.127 A ATOM 40 N LIG 1 -8.010 0.348 -0.996 0.00 0.00 -0.240 NA ATOM 41 C LIG 1 -9.305 0.466 -1.361 0.00 0.00 +0.113 A ATOM 42 C LIG 1 -10.230 1.222 -0.673 0.00 0.00 +0.020 A ATOM 43 C LIG 1 -9.793 1.905 0.451 0.00 0.00 +0.005 A ATOM 44 C LIG 1 -8.456 1.790 0.848 0.00 0.00 +0.044 A ENDBRANCH 36 39 ENDBRANCH 34 35 BRANCH 34 45 ATOM 45 C LIG 1 -3.719 0.596 -2.013 0.00 0.00 +0.015 C ATOM 46 C LIG 1 -2.243 0.916 -2.294 0.00 0.00 +0.010 C BRANCH 45 48 ATOM 47 C LIG 1 -4.475 2.062 -3.993 0.00 0.00 +0.004 C ATOM 48 C LIG 1 -4.637 1.735 -2.516 0.00 0.00 +0.002 C ENDBRANCH 45 48 ENDBRANCH 34 45 ENDBRANCH 30 34 ENDBRANCH 29 32 BRANCH 29 49 ATOM 49 C LIG 1 -3.260 -2.855 2.276 0.00 0.00 -0.005 C ATOM 50 C LIG 1 -3.797 -2.158 3.532 0.00 0.00 +0.008 C ATOM 51 C LIG 1 -3.001 -4.335 2.576 0.00 0.00 +0.008 C ENDBRANCH 29 49 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 BRANCH 1 52 ATOM 52 C LIG 1 0.616 -1.347 -0.442 0.00 0.00 +0.028 C BRANCH 52 53 ATOM 53 C LIG 1 0.925 -2.537 -1.383 0.00 0.00 -0.015 C ATOM 54 C LIG 1 -0.162 -3.615 -1.389 0.00 0.00 +0.007 C ATOM 55 C LIG 1 2.308 -3.161 -1.254 0.00 0.00 +0.007 C ENDBRANCH 52 53 ENDBRANCH 1 52 TORSDOF 20