REMARK Name = BDB000251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.078 -3.807 -2.289 0.00 0.00 -0.025 C ATOM 2 C LIG 1 1.186 -5.247 -1.735 0.00 0.00 +0.011 C ATOM 3 C LIG 1 1.251 -3.922 -3.822 0.00 0.00 +0.011 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 2.244 -2.976 -1.673 0.00 0.00 +0.102 C BRANCH 4 5 ATOM 5 C LIG 1 2.195 -1.462 -1.905 0.00 0.00 +0.220 C ATOM 6 N LIG 1 2.693 -0.600 -0.913 0.00 0.00 -0.269 N ATOM 7 C LIG 1 3.561 -0.949 0.170 0.00 0.00 +0.040 A ATOM 8 C LIG 1 3.530 -0.202 1.365 0.00 0.00 -0.024 A ATOM 9 C LIG 1 4.345 -0.561 2.452 0.00 0.00 +0.005 A ATOM 10 C LIG 1 5.239 -1.620 2.342 0.00 0.00 +0.000 A ATOM 11 C LIG 1 5.336 -2.313 1.142 0.00 0.00 +0.002 A ATOM 12 C LIG 1 2.624 0.996 1.495 0.00 0.00 +0.061 C ATOM 13 C LIG 1 2.556 1.716 0.149 0.00 0.00 +0.098 C ATOM 14 C LIG 1 4.513 -1.971 0.064 0.00 0.00 +0.024 A ATOM 15 C LIG 1 2.057 0.727 -0.905 0.00 0.00 +0.136 C ATOM 16 O LIG 1 1.644 -1.005 -2.912 0.00 0.00 -0.275 OA BRANCH 13 17 ATOM 17 N LIG 1 3.842 2.295 -0.233 0.00 0.00 -0.276 N ATOM 18 H LIG 1 4.547 1.699 -0.648 0.00 0.00 +0.152 HD ATOM 19 C LIG 1 4.309 3.455 0.302 0.00 0.00 +0.400 C ATOM 20 O LIG 1 3.670 4.209 1.020 0.00 0.00 -0.226 OA BRANCH 19 21 ATOM 21 O LIG 1 5.597 3.631 -0.078 0.00 0.00 -0.454 OA ATOM 22 C LIG 1 6.190 4.827 0.427 0.00 0.00 +0.282 C ENDBRANCH 19 21 ENDBRANCH 13 17 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 C LIG 1 -0.339 -3.211 -2.003 0.00 0.00 +0.028 C BRANCH 23 24 ATOM 24 C LIG 1 -0.629 -2.711 -0.573 0.00 0.00 +0.080 C BRANCH 24 25 ATOM 25 N LIG 1 -0.672 -3.829 0.387 0.00 0.00 -0.325 NA ATOM 26 H LIG 1 -0.977 -3.428 1.281 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 -1.434 -4.457 0.130 0.00 0.00 +0.119 HD ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 -1.946 -1.880 -0.448 0.00 0.00 +0.132 C BRANCH 28 29 ATOM 29 O LIG 1 -2.063 -1.497 0.926 0.00 0.00 -0.390 OA ATOM 30 H LIG 1 -1.467 -0.731 1.075 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 -1.980 -0.665 -1.395 0.00 0.00 +0.046 C BRANCH 31 32 ATOM 32 C LIG 1 -2.909 0.530 -1.067 0.00 0.00 +0.080 C BRANCH 32 35 ATOM 33 N LIG 1 -2.854 2.635 0.199 0.00 0.00 -0.315 N ATOM 34 H LIG 1 -3.603 2.926 -0.413 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 -2.300 1.386 0.054 0.00 0.00 +0.216 C ATOM 36 O LIG 1 -1.350 1.003 0.737 0.00 0.00 -0.276 OA BRANCH 33 37 ATOM 37 C LIG 1 -2.412 3.562 1.221 0.00 0.00 +0.104 C BRANCH 37 38 ATOM 38 C LIG 1 -3.100 3.315 2.562 0.00 0.00 +0.018 C BRANCH 38 40 ATOM 39 C LIG 1 -5.256 3.389 3.863 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -4.590 3.662 2.524 0.00 0.00 -0.002 C ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 32 35 BRANCH 32 41 ATOM 41 C LIG 1 -4.404 0.129 -0.923 0.00 0.00 -0.005 C ATOM 42 C LIG 1 -4.883 -0.159 0.501 0.00 0.00 +0.008 C ATOM 43 C LIG 1 -5.340 1.172 -1.555 0.00 0.00 +0.008 C ENDBRANCH 32 41 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 16