REMARK Name = BDB007134 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.279 -2.054 2.880 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.620 -2.264 1.711 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.276 -2.106 0.331 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.411 -2.402 -0.425 0.00 0.00 +0.050 A ATOM 5 C LIG 1 1.407 -2.340 -1.829 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.222 -1.968 -2.471 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -0.926 -1.656 -1.741 0.00 0.00 +0.037 A ATOM 8 N LIG 1 2.418 -2.728 0.467 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -0.911 -1.736 -0.340 0.00 0.00 +0.023 A ATOM 10 C LIG 1 1.954 -2.640 1.765 0.00 0.00 +0.020 A ATOM 11 C LIG 1 2.810 -2.919 2.954 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -2.153 -1.262 -2.490 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -3.056 -0.471 -1.812 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -2.756 -0.017 -0.961 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -2.303 -1.609 -3.656 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -4.245 0.063 -2.459 0.00 0.00 +0.100 C ATOM 17 C LIG 1 -5.298 -1.023 -2.697 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -4.796 1.211 -1.630 0.00 0.00 -0.027 A ATOM 19 C LIG 1 -5.362 0.994 -0.359 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -5.862 2.047 0.426 0.00 0.00 -0.044 A ATOM 21 C LIG 1 -5.758 3.346 -0.093 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -5.192 3.585 -1.346 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -4.713 2.524 -2.110 0.00 0.00 +0.005 A BRANCH 20 24 ATOM 24 C LIG 1 -6.456 1.792 1.791 0.00 0.00 +0.019 C ATOM 25 C LIG 1 -7.590 0.805 1.954 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -7.854 2.272 2.107 0.00 0.00 +0.009 C ENDBRANCH 20 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 27 ATOM 27 C LIG 1 3.769 -3.145 0.076 0.00 0.00 +0.158 C BRANCH 27 28 ATOM 28 C LIG 1 4.786 -2.026 -0.016 0.00 0.00 -0.006 A ATOM 29 C LIG 1 6.138 -2.329 -0.246 0.00 0.00 +0.046 A ATOM 30 CL LIG 1 6.685 -3.958 -0.438 0.00 0.00 -0.083 Cl ATOM 31 C LIG 1 7.097 -1.315 -0.331 0.00 0.00 +0.024 A ATOM 32 C LIG 1 6.728 0.025 -0.199 0.00 0.00 +0.047 A ATOM 33 C LIG 1 5.393 0.356 0.007 0.00 0.00 +0.122 A ATOM 34 C LIG 1 4.439 -0.666 0.103 0.00 0.00 +0.052 A BRANCH 33 35 ATOM 35 O LIG 1 4.882 1.615 0.147 0.00 0.00 -0.478 OA BRANCH 35 36 ATOM 36 C LIG 1 5.717 2.733 -0.134 0.00 0.00 +0.278 C ATOM 37 C LIG 1 4.775 3.904 -0.413 0.00 0.00 +0.064 C BRANCH 36 38 ATOM 38 C LIG 1 6.659 3.120 1.018 0.00 0.00 +0.346 C ATOM 39 O LIG 1 6.631 2.646 2.143 0.00 0.00 -0.247 OA BRANCH 38 40 ATOM 40 O LIG 1 7.585 4.048 0.665 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 7.525 4.361 -0.257 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 10