REMARK Name = BDB007229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.003 -2.079 -0.492 0.00 0.00 +0.125 C ATOM 2 C LIG 1 1.206 -2.525 -1.719 0.00 0.00 +0.187 C ATOM 3 O LIG 1 0.240 -1.513 -2.007 0.00 0.00 -0.349 OA ATOM 4 C LIG 1 -0.777 -1.492 -0.995 0.00 0.00 +0.254 C ATOM 5 O LIG 1 -0.311 -1.920 0.291 0.00 0.00 -0.349 OA ATOM 6 C LIG 1 1.032 -1.517 0.561 0.00 0.00 +0.187 C ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 4.022 -0.738 -0.014 0.00 0.00 +0.237 C ATOM 8 N LIG 1 3.001 -1.073 -0.868 0.00 0.00 -0.305 N ATOM 9 H LIG 1 2.796 -0.493 -1.671 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 4.203 -1.279 1.066 0.00 0.00 -0.271 OA BRANCH 7 12 ATOM 11 C LIG 1 6.049 0.740 -0.016 0.00 0.00 +0.022 C ATOM 12 C LIG 1 4.860 0.377 -0.525 0.00 0.00 +0.066 C BRANCH 11 13 ATOM 13 C LIG 1 6.830 0.092 1.101 0.00 0.00 +0.198 C ATOM 14 C LIG 1 6.670 0.903 2.383 0.00 0.00 +0.057 C BRANCH 13 15 ATOM 15 O LIG 1 8.208 0.121 0.678 0.00 0.00 -0.443 OA BRANCH 15 18 ATOM 16 N LIG 1 10.321 -0.687 0.848 0.00 0.00 -0.281 N ATOM 17 H LIG 1 10.940 -1.347 1.299 0.00 0.00 +0.152 HD ATOM 18 C LIG 1 9.038 -0.745 1.306 0.00 0.00 +0.401 C ATOM 19 O LIG 1 8.721 -1.519 2.199 0.00 0.00 -0.226 OA BRANCH 16 20 ATOM 20 C LIG 1 10.826 0.128 -0.239 0.00 0.00 +0.107 C BRANCH 20 21 ATOM 21 C LIG 1 10.992 -0.672 -1.532 0.00 0.00 +0.019 C BRANCH 21 23 ATOM 22 C LIG 1 8.912 0.076 -2.801 0.00 0.00 +0.004 C ATOM 23 C LIG 1 9.683 -1.093 -2.205 0.00 0.00 -0.002 C ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 11 13 ENDBRANCH 7 12 ENDBRANCH 1 8 BRANCH 4 24 ATOM 24 C LIG 1 -1.389 -0.080 -0.933 0.00 0.00 +0.088 C BRANCH 24 25 ATOM 25 C LIG 1 -2.632 -0.027 -0.080 0.00 0.00 -0.019 C ATOM 26 C LIG 1 -3.879 0.360 -0.423 0.00 0.00 -0.054 C ATOM 27 C LIG 1 -4.271 0.840 -1.798 0.00 0.00 +0.043 C BRANCH 26 28 ATOM 28 C LIG 1 -4.923 0.314 0.603 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -6.211 0.666 0.452 0.00 0.00 +0.004 C BRANCH 29 30 ATOM 30 C LIG 1 -7.237 0.593 1.557 0.00 0.00 +0.145 C ATOM 31 O LIG 1 -7.840 1.885 1.682 0.00 0.00 -0.366 OA ATOM 32 C LIG 1 -9.163 2.075 1.157 0.00 0.00 +0.067 C ATOM 33 C LIG 1 -9.211 3.536 0.683 0.00 0.00 +0.041 C ATOM 34 C LIG 1 -10.180 1.913 2.296 0.00 0.00 +0.041 C ATOM 35 C LIG 1 -9.479 1.157 -0.039 0.00 0.00 +0.072 C ATOM 36 C LIG 1 -9.212 -0.284 0.278 0.00 0.00 +0.098 C ATOM 37 O LIG 1 -10.398 -1.095 0.355 0.00 0.00 -0.368 OA ATOM 38 C LIG 1 -9.529 -1.346 -0.755 0.00 0.00 +0.195 C ATOM 39 C LIG 1 -8.224 -0.566 1.372 0.00 0.00 +0.073 C ENDBRANCH 29 30 ENDBRANCH 26 28 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 12