REMARK Name = BDB016834 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.926 0.658 -0.575 0.00 0.00 +0.138 A ATOM 2 N LIG 1 1.021 0.196 0.385 0.00 0.00 -0.323 N ATOM 3 C LIG 1 -0.209 0.413 -0.160 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.629 0.206 0.165 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.272 0.825 -1.052 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.286 1.299 -1.981 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.431 1.854 -3.058 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.018 1.010 -1.360 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.296 1.178 -1.625 0.00 0.00 -0.223 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.657 0.963 -1.190 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.521 0.675 -0.192 0.00 0.00 +0.118 A ATOM 12 N LIG 1 -5.892 0.826 -0.383 0.00 0.00 -0.285 N ATOM 13 C LIG 1 -6.459 1.274 -1.560 0.00 0.00 +0.164 A ATOM 14 N LIG 1 -7.767 1.319 -1.427 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 -8.078 0.895 -0.157 0.00 0.00 -0.134 NA ATOM 16 C LIG 1 -5.589 1.586 -2.649 0.00 0.00 -0.004 A ATOM 17 C LIG 1 -6.109 2.064 -3.981 0.00 0.00 +0.047 C ATOM 18 C LIG 1 -6.955 0.596 0.464 0.00 0.00 +0.135 A ATOM 19 C LIG 1 -6.827 0.089 1.847 0.00 0.00 +0.088 C ATOM 20 C LIG 1 -4.256 1.428 -2.451 0.00 0.00 +0.032 A ENDBRANCH 5 10 BRANCH 1 25 ATOM 21 C LIG 1 7.437 0.162 0.372 0.00 0.00 +0.403 C ATOM 22 N LIG 1 6.138 0.355 -0.069 0.00 0.00 -0.263 N ATOM 23 C LIG 1 5.633 1.660 -0.485 0.00 0.00 +0.116 C ATOM 24 C LIG 1 4.169 1.831 -0.087 0.00 0.00 +0.057 C ATOM 25 C LIG 1 3.337 0.603 -0.391 0.00 0.00 -0.006 C ATOM 26 C LIG 1 3.951 -0.570 -0.649 0.00 0.00 -0.001 C ATOM 27 C LIG 1 5.429 -0.809 -0.568 0.00 0.00 +0.138 C ATOM 28 O LIG 1 7.950 -0.943 0.514 0.00 0.00 -0.226 OA BRANCH 21 30 ATOM 29 C LIG 1 9.423 1.168 1.099 0.00 0.00 +0.282 C ATOM 30 O LIG 1 8.081 1.330 0.640 0.00 0.00 -0.454 OA ENDBRANCH 21 30 ENDBRANCH 1 25 BRANCH 4 31 ATOM 31 C LIG 1 -1.972 -1.262 0.363 0.00 0.00 -0.021 A ATOM 32 C LIG 1 -1.955 -2.176 -0.707 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -2.259 -3.524 -0.499 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -2.579 -3.973 0.779 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -2.950 -5.632 1.037 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -2.597 -3.086 1.853 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -2.293 -1.738 1.647 0.00 0.00 +0.007 A ENDBRANCH 4 31 BRANCH 2 38 ATOM 38 C LIG 1 1.245 -0.381 1.707 0.00 0.00 +0.083 C ATOM 39 C LIG 1 2.197 0.412 2.602 0.00 0.00 +0.030 C ATOM 40 C LIG 1 1.619 -1.861 1.651 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 5