REMARK Name = BDB022786 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.810 -0.011 0.690 0.00 0.00 +0.186 A ATOM 2 C LIG 1 4.250 -0.140 2.087 0.00 0.00 +0.293 A ATOM 3 O LIG 1 4.992 0.083 3.046 0.00 0.00 -0.264 OA ATOM 4 N LIG 1 2.914 -0.508 2.223 0.00 0.00 -0.308 N ATOM 5 C LIG 1 2.370 -0.635 3.566 0.00 0.00 +0.152 C ATOM 6 C LIG 1 2.080 -0.760 1.095 0.00 0.00 +0.052 A ATOM 7 C LIG 1 2.615 -0.634 -0.191 0.00 0.00 +0.004 A ATOM 8 C LIG 1 1.813 -0.875 -1.320 0.00 0.00 +0.033 A ATOM 9 C LIG 1 0.461 -1.226 -1.196 0.00 0.00 +0.033 A ATOM 10 C LIG 1 -0.051 -1.378 0.093 0.00 0.00 +0.025 A ATOM 11 C LIG 1 0.740 -1.140 1.224 0.00 0.00 +0.028 A ATOM 12 C LIG 1 4.015 -0.252 -0.365 0.00 0.00 +0.061 A ENDROOT BRANCH 9 13 ATOM 13 N LIG 1 -0.287 -1.495 -2.358 0.00 0.00 -0.298 N ATOM 14 H LIG 1 0.200 -1.256 -3.217 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 -1.691 -1.437 -2.566 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -2.216 -1.916 -3.757 0.00 0.00 +0.099 A ATOM 17 CL LIG 1 -1.247 -2.535 -5.036 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -3.580 -1.858 -3.881 0.00 0.00 +0.137 A ATOM 19 N LIG 1 -4.395 -1.368 -2.927 0.00 0.00 -0.221 NA ATOM 20 C LIG 1 -3.829 -0.916 -1.796 0.00 0.00 +0.220 A ATOM 21 N LIG 1 -2.499 -0.951 -1.600 0.00 0.00 -0.198 NA BRANCH 20 22 ATOM 22 N LIG 1 -4.648 -0.429 -0.775 0.00 0.00 -0.297 N ATOM 23 C LIG 1 -5.974 0.016 -1.235 0.00 0.00 +0.126 C ATOM 24 C LIG 1 -6.860 0.438 -0.032 0.00 0.00 +0.068 C ATOM 25 C LIG 1 -8.193 0.999 -0.524 0.00 0.00 +0.025 C ATOM 26 N LIG 1 -6.210 1.449 0.831 0.00 0.00 -0.308 NA ATOM 27 H LIG 1 -6.804 1.634 1.639 0.00 0.00 +0.123 HD ATOM 28 C LIG 1 -4.904 0.930 1.294 0.00 0.00 +0.068 C ATOM 29 C LIG 1 -4.233 1.995 2.160 0.00 0.00 +0.025 C ATOM 30 C LIG 1 -3.970 0.519 0.125 0.00 0.00 +0.126 C ENDBRANCH 20 22 ENDBRANCH 13 15 ENDBRANCH 9 13 BRANCH 1 31 ATOM 31 O LIG 1 6.140 0.356 0.629 0.00 0.00 -0.477 OA BRANCH 31 32 ATOM 32 C LIG 1 6.765 0.472 -0.643 0.00 0.00 +0.324 C BRANCH 32 36 ATOM 33 C LIG 1 10.041 1.224 1.146 0.00 0.00 +0.128 C ATOM 34 N LIG 1 8.717 0.780 0.799 0.00 0.00 -0.316 N ATOM 35 H LIG 1 8.025 0.660 1.536 0.00 0.00 +0.148 HD ATOM 36 C LIG 1 8.233 0.871 -0.487 0.00 0.00 +0.250 C ATOM 37 O LIG 1 8.915 1.219 -1.449 0.00 0.00 -0.272 OA ENDBRANCH 32 36 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 6