REMARK Name = BDB053609 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.875 1.583 0.314 0.00 0.00 +0.099 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.670 1.318 0.119 0.00 0.00 +0.043 C ATOM 3 C LIG 1 1.009 -0.059 -0.479 0.00 0.00 +0.114 C ATOM 4 N LIG 1 2.425 -0.169 -0.838 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.094 -1.361 -0.555 0.00 0.00 +0.219 C ATOM 6 O LIG 1 2.539 -2.299 0.019 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 2.944 0.840 -1.759 0.00 0.00 +0.108 C ATOM 8 C LIG 1 1.987 2.008 -1.967 0.00 0.00 +0.019 C ATOM 9 C LIG 1 1.398 2.465 -0.638 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 4.582 -1.429 -0.920 0.00 0.00 +0.077 C ATOM 11 C LIG 1 5.408 -0.651 0.113 0.00 0.00 +0.031 C ATOM 12 C LIG 1 5.814 -1.720 1.125 0.00 0.00 +0.051 C ATOM 13 C LIG 1 6.189 -2.894 0.232 0.00 0.00 +0.019 C ATOM 14 C LIG 1 5.150 -2.863 -0.889 0.00 0.00 +0.014 C BRANCH 12 15 ATOM 15 N LIG 1 6.906 -1.302 1.989 0.00 0.00 -0.327 NA ATOM 16 H LIG 1 6.632 -0.470 2.509 0.00 0.00 +0.118 HD ATOM 17 H LIG 1 7.717 -1.037 1.433 0.00 0.00 +0.118 HD ENDBRANCH 12 15 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 -1.494 0.565 1.298 0.00 0.00 +0.026 A ATOM 19 C LIG 1 -1.979 -0.711 0.916 0.00 0.00 +0.134 A ATOM 20 C LIG 1 -2.553 -1.571 1.869 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -2.617 -1.210 3.212 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -2.120 0.020 3.614 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -1.570 0.892 2.672 0.00 0.00 +0.010 A BRANCH 19 24 ATOM 24 O LIG 1 -1.913 -1.044 -0.424 0.00 0.00 -0.456 OA BRANCH 24 25 ATOM 25 C LIG 1 -2.019 -2.361 -0.796 0.00 0.00 +0.128 A ATOM 26 C LIG 1 -1.022 -3.290 -0.492 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -1.148 -4.606 -0.936 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -2.257 -4.986 -1.693 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -3.240 -4.048 -2.014 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -3.117 -2.731 -1.573 0.00 0.00 +0.046 A ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 1 18 BRANCH 1 31 ATOM 31 O LIG 1 -0.979 2.897 0.917 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 -0.205 3.038 1.486 0.00 0.00 +0.211 HD ENDBRANCH 1 31 BRANCH 1 33 ATOM 33 C LIG 1 -1.626 1.739 -1.043 0.00 0.00 +0.040 C BRANCH 33 34 ATOM 34 C LIG 1 -3.157 1.919 -0.997 0.00 0.00 +0.005 C BRANCH 34 35 ATOM 35 C LIG 1 -3.642 3.193 -0.307 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -5.147 3.380 -0.481 0.00 0.00 +0.159 C BRANCH 36 38 ATOM 37 C LIG 1 -6.931 4.823 0.055 0.00 0.00 +0.193 C ATOM 38 O LIG 1 -5.532 4.596 0.159 0.00 0.00 -0.383 OA ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 12