REMARK Name = BDB025541 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.140 1.940 0.267 0.00 0.00 +0.241 C ATOM 2 N LIG 1 -2.645 2.821 -0.713 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.193 3.038 -0.765 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -0.976 4.203 0.194 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -2.161 5.107 -0.155 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -3.257 4.151 -0.679 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.465 1.597 1.235 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.273 1.801 -0.624 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.036 2.091 -0.287 0.00 0.00 -0.302 N ATOM 10 H LIG 1 1.357 3.026 -0.519 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -0.644 0.656 -0.878 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.078 1.066 -0.419 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 2.805 1.379 -1.741 0.00 0.00 +0.231 C ATOM 14 O LIG 1 2.842 2.510 -2.224 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 3.457 0.344 -2.340 0.00 0.00 -0.328 N ATOM 16 H LIG 1 3.941 0.521 -3.211 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 3.481 -0.592 -1.954 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 3.052 1.135 0.764 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 3.971 -0.060 0.855 0.00 0.00 -0.045 A ATOM 20 C LIG 1 3.484 -1.300 1.286 0.00 0.00 +0.004 A ATOM 21 C LIG 1 4.329 -2.412 1.345 0.00 0.00 +0.009 A ATOM 22 C LIG 1 5.681 -2.318 0.977 0.00 0.00 -0.018 A ATOM 23 C LIG 1 6.159 -1.069 0.551 0.00 0.00 +0.009 A ATOM 24 C LIG 1 5.318 0.046 0.492 0.00 0.00 +0.004 A BRANCH 22 25 ATOM 25 C LIG 1 6.570 -3.492 1.037 0.00 0.00 -0.018 A ATOM 26 C LIG 1 7.341 -3.875 -0.075 0.00 0.00 +0.008 A ATOM 27 C LIG 1 8.185 -4.987 -0.019 0.00 0.00 +0.001 A ATOM 28 C LIG 1 8.277 -5.735 1.152 0.00 0.00 +0.000 A ATOM 29 C LIG 1 7.524 -5.373 2.266 0.00 0.00 +0.001 A ATOM 30 C LIG 1 6.678 -4.261 2.208 0.00 0.00 +0.008 A ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 31 ATOM 31 O LIG 1 -1.774 6.009 -1.188 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 -1.159 6.659 -0.805 0.00 0.00 +0.210 HD ENDBRANCH 5 31 BRANCH 1 33 ATOM 33 C LIG 1 -4.570 1.424 -0.002 0.00 0.00 +0.200 C BRANCH 33 37 ATOM 34 C LIG 1 -4.081 -1.283 -2.346 0.00 0.00 +0.167 A ATOM 35 N LIG 1 -5.184 -0.608 -2.829 0.00 0.00 -0.125 NA ATOM 36 N LIG 1 -5.446 0.415 -2.026 0.00 0.00 -0.064 NA ATOM 37 N LIG 1 -4.524 0.406 -1.047 0.00 0.00 -0.239 N ATOM 38 C LIG 1 -3.651 -0.630 -1.208 0.00 0.00 +0.144 A BRANCH 34 42 ATOM 39 C LIG 1 -2.380 -3.440 -0.996 0.00 0.00 +0.128 C ATOM 40 N LIG 1 -2.702 -3.332 -2.397 0.00 0.00 -0.313 N ATOM 41 H LIG 1 -2.382 -4.065 -3.018 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 -3.528 -2.440 -3.045 0.00 0.00 +0.265 C ATOM 43 O LIG 1 -3.777 -2.672 -4.230 0.00 0.00 -0.268 OA ENDBRANCH 34 42 ENDBRANCH 33 37 BRANCH 33 44 ATOM 44 C LIG 1 -5.371 0.983 1.276 0.00 0.00 -0.007 C ATOM 45 C LIG 1 -4.814 -0.283 1.954 0.00 0.00 +0.013 C ATOM 46 C LIG 1 -6.845 0.698 0.899 0.00 0.00 +0.013 C ATOM 47 C LIG 1 -5.388 2.133 2.308 0.00 0.00 +0.013 C ENDBRANCH 33 44 ENDBRANCH 1 33 TORSDOF 11