REMARK Name = BDB005976 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.971 -0.118 -0.302 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -4.144 -0.973 0.442 0.00 0.00 +0.163 A ATOM 3 C LIG 1 -2.876 -0.563 0.861 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -2.389 0.696 0.497 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -1.031 1.202 0.962 0.00 0.00 +0.137 C ATOM 6 N LIG 1 -0.371 1.958 -0.121 0.00 0.00 -0.287 N ATOM 7 C LIG 1 -1.113 2.791 -0.962 0.00 0.00 +0.221 C ATOM 8 C LIG 1 -2.614 2.862 -0.711 0.00 0.00 +0.131 C ATOM 9 O LIG 1 -0.601 3.471 -1.853 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -3.183 1.530 -0.302 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -4.474 1.133 -0.682 0.00 0.00 +0.053 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -1.117 1.979 2.284 0.00 0.00 -0.023 A ATOM 13 C LIG 1 -0.836 3.354 2.383 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -0.922 4.023 3.609 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.286 3.326 4.756 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.391 4.149 6.263 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.561 1.964 4.689 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.474 1.297 3.464 0.00 0.00 +0.007 A ENDBRANCH 5 12 BRANCH 6 19 ATOM 19 C LIG 1 1.046 1.707 -0.441 0.00 0.00 +0.077 C ATOM 20 C LIG 1 1.996 1.740 0.769 0.00 0.00 +0.023 C ATOM 21 C LIG 1 3.297 0.957 0.548 0.00 0.00 +0.008 C ATOM 22 C LIG 1 3.717 0.908 -0.931 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.624 0.262 -1.805 0.00 0.00 +0.008 C ATOM 24 C LIG 1 1.208 0.409 -1.239 0.00 0.00 +0.023 C BRANCH 22 25 ATOM 25 C LIG 1 5.160 0.355 -1.150 0.00 0.00 +0.066 C ATOM 26 C LIG 1 5.545 0.333 -2.637 0.00 0.00 +0.041 C BRANCH 25 27 ATOM 27 O LIG 1 6.049 1.316 -0.529 0.00 0.00 -0.389 OA ATOM 28 H LIG 1 5.957 2.163 -0.998 0.00 0.00 +0.210 HD ENDBRANCH 25 27 BRANCH 25 29 ATOM 29 C LIG 1 5.521 -0.985 -0.453 0.00 0.00 +0.037 C BRANCH 29 30 ATOM 30 C LIG 1 4.908 -2.294 -0.994 0.00 0.00 -0.014 C ATOM 31 C LIG 1 5.980 -3.389 -1.062 0.00 0.00 +0.007 C ATOM 32 C LIG 1 3.758 -2.794 -0.115 0.00 0.00 +0.007 C ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 22 25 ENDBRANCH 6 19 BRANCH 1 34 ATOM 33 C LIG 1 -7.132 0.322 -1.212 0.00 0.00 +0.277 C ATOM 34 O LIG 1 -6.223 -0.586 -0.605 0.00 0.00 -0.491 OA ENDBRANCH 1 34 BRANCH 2 35 ATOM 35 O LIG 1 -4.552 -2.209 0.879 0.00 0.00 -0.486 OA BRANCH 35 36 ATOM 36 C LIG 1 -4.707 -3.154 -0.193 0.00 0.00 +0.167 C ATOM 37 C LIG 1 -6.000 -3.924 0.054 0.00 0.00 +0.051 C ATOM 38 C LIG 1 -3.510 -4.101 -0.173 0.00 0.00 +0.051 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 9