REMARK Name = BDB012577 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.934 -0.180 -0.626 0.00 0.00 -0.253 N ATOM 2 C LIG 1 -0.825 -1.681 -0.599 0.00 0.00 +0.159 C ATOM 3 C LIG 1 0.643 -1.820 -0.513 0.00 0.00 +0.058 A ATOM 4 C LIG 1 1.302 -0.629 -0.460 0.00 0.00 +0.081 A ATOM 5 C LIG 1 2.675 -0.883 -0.371 0.00 0.00 +0.064 A ATOM 6 C LIG 1 2.797 -2.265 -0.374 0.00 0.00 +0.109 A ATOM 7 N LIG 1 1.540 -2.832 -0.461 0.00 0.00 -0.349 N ATOM 8 C LIG 1 1.262 -4.247 -0.480 0.00 0.00 +0.148 C ATOM 9 C LIG 1 0.350 0.442 -0.517 0.00 0.00 +0.255 C ATOM 10 O LIG 1 0.648 1.626 -0.493 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 19 ATOM 11 C LIG 1 -5.804 -0.457 -1.603 0.00 0.00 +0.047 C ATOM 12 C LIG 1 -4.586 0.370 -1.283 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -4.647 1.792 -1.150 0.00 0.00 +0.164 A ATOM 14 N LIG 1 -3.477 2.471 -0.868 0.00 0.00 -0.285 N ATOM 15 C LIG 1 -3.840 3.799 -0.808 0.00 0.00 +0.135 A ATOM 16 N LIG 1 -5.134 3.908 -1.035 0.00 0.00 -0.134 NA ATOM 17 C LIG 1 -2.900 4.907 -0.530 0.00 0.00 +0.088 C ATOM 18 C LIG 1 -2.246 1.849 -0.696 0.00 0.00 +0.118 A ATOM 19 C LIG 1 -2.138 0.508 -0.800 0.00 0.00 +0.055 A ATOM 20 N LIG 1 -5.640 2.648 -1.250 0.00 0.00 -0.129 NA ATOM 21 C LIG 1 -3.377 -0.223 -1.117 0.00 0.00 +0.032 A ENDBRANCH 1 19 BRANCH 2 22 ATOM 22 C LIG 1 -1.533 -2.337 0.576 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -2.260 -3.524 0.374 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -2.907 -4.154 1.440 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.828 -3.609 2.719 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -3.624 -4.388 4.029 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -2.105 -2.441 2.942 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -1.458 -1.809 1.877 0.00 0.00 +0.007 A ENDBRANCH 2 22 BRANCH 5 29 ATOM 29 N LIG 1 3.672 0.063 -0.299 0.00 0.00 -0.283 N ATOM 30 H LIG 1 3.397 1.045 -0.282 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 5.026 -0.178 -0.162 0.00 0.00 +0.231 C ATOM 32 O LIG 1 5.572 -1.277 -0.100 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 5.852 1.117 -0.163 0.00 0.00 +0.180 C BRANCH 33 34 ATOM 34 N LIG 1 5.081 2.264 0.386 0.00 0.00 -0.300 NA ATOM 35 C LIG 1 4.995 2.172 1.851 0.00 0.00 +0.105 C ATOM 36 C LIG 1 5.737 3.521 0.015 0.00 0.00 +0.105 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 5 29 TORSDOF 5