REMARK Name = BDB011327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.834 -1.031 -0.283 0.00 0.00 +0.057 A ATOM 2 N LIG 1 1.104 0.102 0.107 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.195 -0.292 0.256 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.496 0.308 0.657 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.352 -0.913 0.621 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.638 -2.082 0.269 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -2.000 -3.246 0.265 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.293 -1.636 0.029 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.962 -2.117 -0.330 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.710 -0.908 0.907 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.647 -1.785 0.085 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -4.278 -2.296 -0.971 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -5.964 -1.880 0.552 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -6.893 -2.737 -0.166 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.452 -1.051 1.547 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -5.659 -0.167 2.162 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.271 0.885 3.378 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.256 -0.108 1.842 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 1 22 ATOM 19 C LIG 1 5.923 -1.081 -1.193 0.00 0.00 +0.218 A ATOM 20 N LIG 1 5.583 -0.993 0.098 0.00 0.00 -0.179 NA ATOM 21 C LIG 1 4.265 -0.981 0.383 0.00 0.00 +0.228 A ATOM 22 C LIG 1 3.267 -1.045 -0.574 0.00 0.00 +0.078 A ATOM 23 C LIG 1 3.734 -1.151 -1.865 0.00 0.00 +0.129 A ATOM 24 N LIG 1 5.042 -1.167 -2.197 0.00 0.00 -0.222 NA BRANCH 19 26 ATOM 25 C LIG 1 8.135 -1.777 -0.656 0.00 0.00 +0.128 C ATOM 26 N LIG 1 7.258 -1.085 -1.573 0.00 0.00 -0.316 N ATOM 27 H LIG 1 7.270 -1.433 -2.526 0.00 0.00 +0.149 HD ENDBRANCH 19 26 BRANCH 21 28 ATOM 28 O LIG 1 3.872 -0.874 1.708 0.00 0.00 -0.479 OA ATOM 29 C LIG 1 4.960 -0.884 2.625 0.00 0.00 +0.279 C ENDBRANCH 21 28 ENDBRANCH 1 22 BRANCH 4 30 ATOM 30 C LIG 1 -2.017 1.380 -0.286 0.00 0.00 -0.021 A ATOM 31 C LIG 1 -2.193 1.128 -1.659 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -2.698 2.115 -2.510 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -3.040 3.370 -2.002 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -2.880 3.631 -0.638 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -2.376 2.643 0.214 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 C LIG 1 -3.558 4.384 -2.872 0.00 0.00 +0.099 C ATOM 37 N LIG 1 -3.976 5.212 -3.570 0.00 0.00 -0.191 NA ENDBRANCH 33 36 ENDBRANCH 4 30 BRANCH 2 38 ATOM 38 C LIG 1 1.672 1.436 0.311 0.00 0.00 +0.081 C ATOM 39 C LIG 1 1.434 2.353 -0.886 0.00 0.00 +0.030 C ATOM 40 C LIG 1 1.250 2.085 1.629 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 7