REMARK Name = BDB039030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.229 -3.792 2.029 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.062 -2.621 1.310 0.00 0.00 -0.263 N ATOM 3 C LIG 1 2.703 -2.111 1.179 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.600 -0.719 0.606 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.742 -0.001 0.183 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.621 1.298 -0.330 0.00 0.00 +0.006 A ATOM 7 C LIG 1 2.375 1.915 -0.471 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.247 1.190 -0.069 0.00 0.00 +0.070 A ATOM 9 N LIG 1 -0.111 1.454 -0.077 0.00 0.00 -0.319 N ATOM 10 C LIG 1 -0.759 0.376 0.509 0.00 0.00 +0.142 A ATOM 11 N LIG 1 0.106 -0.584 0.773 0.00 0.00 -0.227 NA ATOM 12 C LIG 1 5.110 -0.614 0.345 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.345 -0.092 0.460 0.00 0.00 +0.095 A ATOM 14 C LIG 1 5.047 -2.139 0.350 0.00 0.00 +0.116 C ATOM 15 O LIG 1 3.337 -4.335 2.670 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -2.199 0.259 0.754 0.00 0.00 +0.018 A ATOM 17 C LIG 1 -2.886 -0.870 0.282 0.00 0.00 +0.015 A ATOM 18 C LIG 1 -4.266 -1.024 0.495 0.00 0.00 -0.036 A ATOM 19 C LIG 1 -4.954 -0.019 1.188 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -4.275 1.091 1.691 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -2.901 1.224 1.485 0.00 0.00 +0.011 A BRANCH 18 22 ATOM 22 C LIG 1 -4.990 -2.236 -0.044 0.00 0.00 +0.155 C BRANCH 22 23 ATOM 23 C LIG 1 -5.707 -3.086 0.991 0.00 0.00 +0.309 C ATOM 24 O LIG 1 -5.957 -2.767 2.142 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -6.114 -4.278 0.483 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -5.863 -4.429 -0.447 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 10 16 BRANCH 1 28 ATOM 27 C LIG 1 5.708 -5.485 2.686 0.00 0.00 +0.282 C ATOM 28 O LIG 1 5.497 -4.282 1.946 0.00 0.00 -0.454 OA ENDBRANCH 1 28 BRANCH 9 29 ATOM 29 C LIG 1 -0.762 2.609 -0.703 0.00 0.00 +0.108 C ATOM 30 C LIG 1 -0.446 3.907 0.045 0.00 0.00 +0.033 C BRANCH 29 31 ATOM 31 C LIG 1 -0.455 2.667 -2.206 0.00 0.00 +0.168 C BRANCH 31 32 ATOM 32 N LIG 1 -1.409 3.485 -2.933 0.00 0.00 -0.268 N ATOM 33 N LIG 1 -1.180 4.803 -3.086 0.00 0.00 -0.178 NA ATOM 34 C LIG 1 -2.235 5.223 -3.793 0.00 0.00 +0.154 A ATOM 35 C LIG 1 -3.129 4.178 -4.086 0.00 0.00 +0.078 A ATOM 36 CL LIG 1 -4.574 4.298 -4.953 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 -2.568 3.061 -3.518 0.00 0.00 +0.128 A ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 9 29 TORSDOF 8