REMARK Name = BDB023621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.375 1.365 0.322 0.00 0.00 -0.007 A ATOM 2 C LIG 1 1.109 1.763 0.784 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.002 1.032 0.389 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.408 1.239 0.752 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.142 0.265 0.103 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.304 -0.626 -0.698 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -1.788 2.090 1.531 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.071 -0.075 -0.447 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.295 -0.466 -0.933 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.404 -1.525 -1.742 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.437 0.244 -0.558 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.653 -0.569 -2.196 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.903 -1.740 -2.937 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.226 -1.680 -4.296 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.296 -0.448 -4.939 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.717 -0.374 -6.605 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.033 0.725 -4.239 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.711 0.664 -2.880 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.663 2.113 0.677 0.00 0.00 +0.134 C BRANCH 19 20 ATOM 20 C LIG 1 4.580 1.100 1.338 0.00 0.00 +0.095 A ATOM 21 N LIG 1 5.889 0.989 0.888 0.00 0.00 -0.237 NA ATOM 22 C LIG 1 6.441 0.057 1.630 0.00 0.00 +0.199 A ATOM 23 N LIG 1 5.555 -0.444 2.539 0.00 0.00 -0.339 N ATOM 24 C LIG 1 5.843 -1.475 3.503 0.00 0.00 +0.150 C ATOM 25 C LIG 1 4.365 0.204 2.370 0.00 0.00 +0.113 A ENDBRANCH 19 20 BRANCH 19 27 ATOM 26 C LIG 1 3.244 3.290 2.980 0.00 0.00 +0.007 C ATOM 27 C LIG 1 3.553 3.423 1.491 0.00 0.00 +0.043 C ENDBRANCH 19 27 BRANCH 19 28 ATOM 28 O LIG 1 4.218 2.509 -0.594 0.00 0.00 -0.378 OA ATOM 29 H LIG 1 5.166 2.271 -0.519 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -1.486 -1.966 -0.223 0.00 0.00 -0.342 OA BRANCH 30 31 ATOM 31 C LIG 1 -1.125 -2.273 1.116 0.00 0.00 +0.149 C ATOM 32 C LIG 1 -2.043 -3.358 1.666 0.00 0.00 +0.191 C ATOM 33 O LIG 1 -1.305 -4.071 2.667 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 0.080 -3.732 2.521 0.00 0.00 +0.162 C ATOM 35 C LIG 1 0.216 -2.967 1.223 0.00 0.00 +0.062 C ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 36 ATOM 36 C LIG 1 -3.578 0.101 0.272 0.00 0.00 +0.166 C BRANCH 36 37 ATOM 37 C LIG 1 -4.402 0.569 -0.908 0.00 0.00 +0.059 A ATOM 38 N LIG 1 -4.394 1.897 -1.194 0.00 0.00 -0.257 NA ATOM 39 C LIG 1 -5.114 2.317 -2.261 0.00 0.00 +0.130 A ATOM 40 C LIG 1 -5.853 1.471 -3.073 0.00 0.00 +0.070 A ATOM 41 C LIG 1 -5.859 0.112 -2.766 0.00 0.00 +0.022 A ATOM 42 C LIG 1 -5.128 -0.346 -1.670 0.00 0.00 +0.026 A BRANCH 40 43 ATOM 43 C LIG 1 -6.582 1.987 -4.186 0.00 0.00 +0.101 C ATOM 44 N LIG 1 -7.178 2.407 -5.089 0.00 0.00 -0.191 NA ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10