REMARK Name = BDB016891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.682 0.925 -0.293 0.00 0.00 +0.146 A ATOM 2 N LIG 1 1.854 0.185 0.550 0.00 0.00 -0.339 N ATOM 3 H LIG 1 2.183 -0.436 1.280 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 0.589 0.450 0.163 0.00 0.00 +0.074 A ATOM 5 C LIG 1 -0.779 0.061 0.515 0.00 0.00 +0.161 C ATOM 6 N LIG 1 -1.545 0.861 -0.511 0.00 0.00 -0.252 N ATOM 7 C LIG 1 -0.660 1.615 -1.358 0.00 0.00 +0.272 C ATOM 8 O LIG 1 -0.914 2.374 -2.278 0.00 0.00 -0.268 OA ATOM 9 C LIG 1 0.666 1.308 -0.880 0.00 0.00 +0.149 A ATOM 10 N LIG 1 1.954 1.619 -1.169 0.00 0.00 -0.223 NA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.943 0.903 -0.546 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -3.713 0.312 0.393 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -5.100 0.378 0.308 0.00 0.00 -0.285 N ATOM 14 C LIG 1 -5.779 1.034 -0.699 0.00 0.00 +0.164 A ATOM 15 N LIG 1 -7.074 0.927 -0.499 0.00 0.00 -0.129 NA ATOM 16 N LIG 1 -7.266 0.190 0.645 0.00 0.00 -0.134 NA ATOM 17 C LIG 1 -5.011 1.671 -1.722 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -5.655 2.400 -2.874 0.00 0.00 +0.047 C ATOM 19 C LIG 1 -6.084 -0.141 1.124 0.00 0.00 +0.135 A ATOM 20 C LIG 1 -5.824 -0.944 2.339 0.00 0.00 +0.088 C ATOM 21 C LIG 1 -3.659 1.594 -1.631 0.00 0.00 +0.032 A ENDBRANCH 6 11 BRANCH 5 22 ATOM 22 C LIG 1 -0.979 -1.442 0.436 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -1.003 -2.198 1.622 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -1.170 -3.585 1.579 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.305 -4.230 0.352 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -1.509 -5.936 0.302 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -1.270 -3.501 -0.833 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -1.103 -2.114 -0.792 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 32 ATOM 29 C LIG 1 6.859 1.006 -0.166 0.00 0.00 +0.321 A ATOM 30 N LIG 1 6.251 0.221 0.731 0.00 0.00 -0.159 NA ATOM 31 C LIG 1 4.904 0.196 0.686 0.00 0.00 +0.231 A ATOM 32 C LIG 1 4.140 0.924 -0.214 0.00 0.00 +0.097 A ATOM 33 C LIG 1 4.887 1.694 -1.085 0.00 0.00 +0.133 A ATOM 34 N LIG 1 6.237 1.756 -1.086 0.00 0.00 -0.202 NA BRANCH 29 36 ATOM 35 C LIG 1 8.845 1.844 -1.060 0.00 0.00 +0.280 C ATOM 36 O LIG 1 8.234 1.005 -0.090 0.00 0.00 -0.466 OA ENDBRANCH 29 36 BRANCH 31 37 ATOM 37 O LIG 1 4.236 -0.607 1.601 0.00 0.00 -0.479 OA ATOM 38 C LIG 1 5.113 -1.336 2.460 0.00 0.00 +0.279 C ENDBRANCH 31 37 ENDBRANCH 1 32 TORSDOF 5