REMARK Name = BDB007254 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.831 -0.758 2.321 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -5.879 0.310 1.413 0.00 0.00 +0.163 A ATOM 3 C LIG 1 -4.873 0.498 0.462 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -3.816 -0.412 0.383 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -2.718 -0.298 -0.662 0.00 0.00 +0.142 C ATOM 6 N LIG 1 -1.413 -0.639 -0.041 0.00 0.00 -0.260 N ATOM 7 C LIG 1 -1.315 -1.808 0.736 0.00 0.00 +0.225 C ATOM 8 C LIG 1 -2.633 -2.474 1.119 0.00 0.00 +0.132 C ATOM 9 O LIG 1 -0.269 -2.311 1.151 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -3.769 -1.497 1.270 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -4.778 -1.673 2.229 0.00 0.00 +0.053 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -2.962 -1.113 -1.950 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -2.024 -1.041 -3.000 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.207 -1.753 -4.189 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.339 -2.542 -4.356 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.568 -3.418 -5.818 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.290 -2.621 -3.344 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -4.106 -1.909 -2.154 0.00 0.00 +0.007 A ENDBRANCH 5 12 BRANCH 6 19 ATOM 19 C LIG 1 -0.261 0.172 -0.341 0.00 0.00 +0.037 A ATOM 20 C LIG 1 -0.380 1.556 -0.537 0.00 0.00 +0.024 A ATOM 21 C LIG 1 0.732 2.349 -0.857 0.00 0.00 +0.006 A ATOM 22 C LIG 1 2.004 1.783 -0.989 0.00 0.00 -0.043 A ATOM 23 C LIG 1 2.132 0.407 -0.785 0.00 0.00 +0.006 A ATOM 24 C LIG 1 1.019 -0.382 -0.462 0.00 0.00 +0.024 A BRANCH 22 25 ATOM 25 C LIG 1 3.200 2.659 -1.339 0.00 0.00 +0.030 C ATOM 26 C LIG 1 3.764 2.301 -2.715 0.00 0.00 +0.014 C BRANCH 25 27 ATOM 27 C LIG 1 4.253 2.744 -0.197 0.00 0.00 +0.092 C BRANCH 27 28 ATOM 28 N LIG 1 5.063 1.540 0.078 0.00 0.00 -0.302 NA ATOM 29 C LIG 1 5.451 1.471 1.490 0.00 0.00 +0.086 C ATOM 30 C LIG 1 6.053 0.104 1.840 0.00 0.00 +0.034 C ATOM 31 C LIG 1 6.898 -0.490 0.695 0.00 0.00 +0.058 C ATOM 32 C LIG 1 7.412 0.637 -0.208 0.00 0.00 +0.034 C ATOM 33 C LIG 1 6.233 1.420 -0.810 0.00 0.00 +0.086 C BRANCH 31 34 ATOM 34 N LIG 1 7.915 -1.427 1.224 0.00 0.00 -0.305 NA ATOM 35 C LIG 1 8.310 -2.417 0.222 0.00 0.00 +0.104 C ATOM 36 C LIG 1 9.101 -0.776 1.780 0.00 0.00 +0.104 C ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 6 19 BRANCH 1 38 ATOM 37 C LIG 1 -6.700 -1.744 4.307 0.00 0.00 +0.277 C ATOM 38 O LIG 1 -6.854 -0.832 3.228 0.00 0.00 -0.491 OA ENDBRANCH 1 38 BRANCH 2 39 ATOM 39 O LIG 1 -6.889 1.236 1.488 0.00 0.00 -0.486 OA BRANCH 39 40 ATOM 40 C LIG 1 -7.915 0.982 0.513 0.00 0.00 +0.167 C ATOM 41 C LIG 1 -9.209 0.641 1.246 0.00 0.00 +0.051 C ATOM 42 C LIG 1 -8.091 2.249 -0.318 0.00 0.00 +0.051 C ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 9