REMARK Name = BDB052700 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.911 0.549 -0.920 0.00 0.00 +0.037 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -4.687 -1.621 -0.493 0.00 0.00 -0.017 A ATOM 3 C LIG 1 -4.700 -0.304 -0.974 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -3.518 0.448 -1.148 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -3.681 1.864 -1.625 0.00 0.00 +0.044 C ATOM 6 C LIG 1 -2.279 -0.137 -0.815 0.00 0.00 -0.040 A ATOM 7 C LIG 1 -2.273 -1.478 -0.370 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -3.453 -2.207 -0.214 0.00 0.00 +0.009 A BRANCH 2 10 ATOM 9 C LIG 1 -6.546 -2.467 0.999 0.00 0.00 -0.040 A ATOM 10 C LIG 1 -5.942 -2.354 -0.277 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -6.573 -2.958 -1.380 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -7.772 -3.655 -1.234 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -8.366 -3.757 0.019 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -7.760 -3.166 1.127 0.00 0.00 +0.004 A BRANCH 9 15 ATOM 15 C LIG 1 -5.945 -1.836 2.238 0.00 0.00 +0.038 C BRANCH 15 16 ATOM 16 C LIG 1 -6.306 -0.357 2.375 0.00 0.00 +0.033 C BRANCH 16 17 ATOM 17 C LIG 1 -5.532 0.291 3.519 0.00 0.00 +0.160 C BRANCH 17 19 ATOM 18 C LIG 1 -5.031 2.480 2.754 0.00 0.00 +0.193 C ATOM 19 O LIG 1 -5.834 1.683 3.618 0.00 0.00 -0.383 OA ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 2 10 ENDBRANCH 1 6 BRANCH 1 20 ATOM 20 C LIG 1 -0.443 0.576 -2.395 0.00 0.00 +0.044 C BRANCH 20 21 ATOM 21 C LIG 1 1.034 0.852 -2.560 0.00 0.00 -0.047 A ATOM 22 C LIG 1 1.484 2.108 -2.978 0.00 0.00 +0.007 A ATOM 23 C LIG 1 2.852 2.353 -3.124 0.00 0.00 +0.046 A ATOM 24 C LIG 1 3.791 1.353 -2.861 0.00 0.00 +0.121 A ATOM 25 C LIG 1 3.346 0.101 -2.440 0.00 0.00 +0.046 A ATOM 26 C LIG 1 1.977 -0.148 -2.292 0.00 0.00 +0.007 A BRANCH 24 27 ATOM 27 O LIG 1 5.091 1.734 -3.046 0.00 0.00 -0.489 OA BRANCH 27 28 ATOM 28 C LIG 1 6.115 0.753 -2.885 0.00 0.00 +0.270 C BRANCH 28 29 ATOM 29 C LIG 1 6.578 0.668 -1.433 0.00 0.00 +0.270 C BRANCH 29 30 ATOM 30 O LIG 1 7.542 -0.389 -1.326 0.00 0.00 -0.486 OA BRANCH 30 31 ATOM 31 C LIG 1 8.238 -0.293 -0.147 0.00 0.00 +0.157 A ATOM 32 C LIG 1 9.458 0.393 -0.112 0.00 0.00 +0.084 A ATOM 33 CL LIG 1 10.100 1.159 -1.522 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 10.192 0.469 1.075 0.00 0.00 +0.027 A ATOM 35 C LIG 1 9.719 -0.145 2.243 0.00 0.00 -0.047 A ATOM 36 C LIG 1 10.519 -0.092 3.510 0.00 0.00 +0.044 C ATOM 37 C LIG 1 8.518 -0.865 2.194 0.00 0.00 +0.027 A ATOM 38 C LIG 1 7.784 -0.943 1.006 0.00 0.00 +0.084 A ATOM 39 CL LIG 1 6.326 -1.870 1.007 0.00 0.00 -0.080 Cl ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 1 20 BRANCH 1 40 ATOM 40 C LIG 1 -0.784 1.937 -0.239 0.00 0.00 +0.086 C BRANCH 40 41 ATOM 41 N LIG 1 -1.295 1.973 1.134 0.00 0.00 -0.329 NA ATOM 42 H LIG 1 -0.916 1.186 1.660 0.00 0.00 +0.118 HD ATOM 43 H LIG 1 -0.964 2.818 1.598 0.00 0.00 +0.118 HD ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 15