REMARK Name = BDB007234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.631 -0.309 -0.926 0.00 0.00 +0.125 C ATOM 2 C LIG 1 0.592 0.026 0.153 0.00 0.00 +0.187 C ATOM 3 O LIG 1 -0.732 -0.100 -0.358 0.00 0.00 -0.349 OA ATOM 4 C LIG 1 -1.029 -1.438 -0.782 0.00 0.00 +0.254 C ATOM 5 O LIG 1 0.126 -2.158 -1.236 0.00 0.00 -0.349 OA ATOM 6 C LIG 1 1.007 -1.278 -1.940 0.00 0.00 +0.187 C ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 4.045 -0.816 -0.975 0.00 0.00 +0.237 C ATOM 8 N LIG 1 2.839 -0.879 -0.322 0.00 0.00 -0.305 N ATOM 9 H LIG 1 2.716 -1.562 0.414 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 4.231 -0.192 -2.010 0.00 0.00 -0.271 OA BRANCH 7 12 ATOM 11 C LIG 1 6.420 -1.444 -0.500 0.00 0.00 +0.022 C ATOM 12 C LIG 1 5.101 -1.624 -0.315 0.00 0.00 +0.066 C BRANCH 11 13 ATOM 13 C LIG 1 7.106 -0.366 -1.303 0.00 0.00 +0.198 C ATOM 14 C LIG 1 7.545 -0.914 -2.658 0.00 0.00 +0.057 C BRANCH 13 15 ATOM 15 O LIG 1 8.271 0.002 -0.535 0.00 0.00 -0.443 OA BRANCH 15 18 ATOM 16 N LIG 1 9.873 1.424 0.009 0.00 0.00 -0.279 N ATOM 17 H LIG 1 9.957 0.770 0.775 0.00 0.00 +0.152 HD ATOM 18 C LIG 1 8.797 1.219 -0.802 0.00 0.00 +0.401 C ATOM 19 O LIG 1 8.378 2.019 -1.624 0.00 0.00 -0.226 OA BRANCH 16 20 ATOM 20 C LIG 1 10.495 2.726 0.136 0.00 0.00 +0.135 C BRANCH 20 21 ATOM 21 C LIG 1 9.752 3.615 1.139 0.00 0.00 +0.178 C BRANCH 21 23 ATOM 22 C LIG 1 10.970 3.380 3.172 0.00 0.00 +0.194 C ATOM 23 O LIG 1 9.785 3.053 2.458 0.00 0.00 -0.381 OA 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 -1.693 -2.241 0.349 0.00 0.00 +0.088 C BRANCH 24 25 ATOM 25 C LIG 1 -3.054 -1.705 0.719 0.00 0.00 -0.019 C ATOM 26 C LIG 1 -4.264 -2.252 0.479 0.00 0.00 -0.054 C ATOM 27 C LIG 1 -4.469 -3.545 -0.268 0.00 0.00 +0.043 C BRANCH 26 28 ATOM 28 C LIG 1 -5.450 -1.540 0.954 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -6.729 -1.931 0.822 0.00 0.00 +0.004 C BRANCH 29 30 ATOM 30 C LIG 1 -7.952 -1.182 1.315 0.00 0.00 +0.145 C ATOM 31 O LIG 1 -7.599 0.087 1.876 0.00 0.00 -0.366 OA ATOM 32 C LIG 1 -7.797 1.260 1.067 0.00 0.00 +0.067 C ATOM 33 C LIG 1 -6.646 2.216 1.422 0.00 0.00 +0.041 C ATOM 34 C LIG 1 -9.111 1.934 1.492 0.00 0.00 +0.041 C ATOM 35 C LIG 1 -7.756 0.971 -0.445 0.00 0.00 +0.072 C ATOM 36 C LIG 1 -8.710 -0.123 -0.823 0.00 0.00 +0.098 C ATOM 37 O LIG 1 -9.846 0.321 -1.584 0.00 0.00 -0.368 OA ATOM 38 C LIG 1 -8.891 -0.485 -2.282 0.00 0.00 +0.195 C ATOM 39 C LIG 1 -9.058 -1.111 0.252 0.00 0.00 +0.073 C ENDBRANCH 29 30 ENDBRANCH 26 28 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 12