REMARK Name = BDB023482 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.694 0.924 -1.368 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -2.638 -0.491 -1.752 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -1.360 -0.999 -1.777 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -0.995 -2.118 -2.085 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.468 0.061 -1.316 0.00 0.00 +0.045 A ATOM 6 C LIG 1 0.901 -0.002 -1.114 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.553 1.129 -0.591 0.00 0.00 -0.014 A ATOM 8 C LIG 1 0.776 2.273 -0.288 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -0.610 2.308 -0.500 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -1.231 1.191 -1.039 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.647 1.127 -0.179 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.286 0.723 1.123 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -4.174 0.859 2.195 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -5.441 1.391 1.982 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -6.539 1.540 3.297 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -5.829 1.788 0.707 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -4.942 1.651 -0.365 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -2.880 2.997 -2.630 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -3.117 1.601 -2.558 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 3.068 1.109 -0.353 0.00 0.00 +0.101 C ATOM 21 C LIG 1 3.787 0.983 -1.701 0.00 0.00 +0.048 C BRANCH 20 22 ATOM 22 O LIG 1 3.491 2.361 0.218 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 4.241 2.119 0.802 0.00 0.00 +0.211 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 C LIG 1 3.444 -0.014 0.673 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 4.762 0.168 1.318 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 5.952 -0.282 0.564 0.00 0.00 +0.082 C ATOM 27 C LIG 1 7.023 -0.292 1.659 0.00 0.00 +0.022 C ATOM 28 C LIG 1 6.291 -0.642 2.945 0.00 0.00 +0.017 C ATOM 29 C LIG 1 4.813 -0.543 2.605 0.00 0.00 +0.085 C BRANCH 26 30 ATOM 30 C LIG 1 5.895 -1.635 -0.189 0.00 0.00 +0.174 C BRANCH 30 31 ATOM 31 O LIG 1 5.632 -2.736 0.672 0.00 0.00 -0.393 OA ATOM 32 H LIG 1 5.628 -3.537 0.121 0.00 0.00 +0.209 HD ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 7 20 BRANCH 2 33 ATOM 33 C LIG 1 -3.795 -1.236 -2.226 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 C LIG 1 -4.588 -1.889 -1.113 0.00 0.00 +0.059 A ATOM 35 N LIG 1 -5.883 -1.504 -0.961 0.00 0.00 -0.257 NA ATOM 36 C LIG 1 -6.578 -2.052 0.066 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -6.050 -2.983 0.945 0.00 0.00 +0.059 A ATOM 38 CL LIG 1 -6.996 -3.624 2.225 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -4.735 -3.387 0.764 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -3.992 -2.837 -0.279 0.00 0.00 +0.026 A ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 10