REMARK Name = BDB022346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.559 -0.092 -0.979 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -2.140 -0.334 -0.601 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.346 -1.206 -1.367 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -0.026 -1.454 -0.963 0.00 0.00 +0.028 A ATOM 5 C LIG 1 0.518 -0.821 0.160 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -0.223 0.101 0.894 0.00 0.00 +0.033 A ATOM 7 N LIG 1 -1.887 -1.807 -2.542 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -1.070 -2.695 -3.352 0.00 0.00 +0.152 C ATOM 9 C LIG 1 -3.172 -1.527 -2.973 0.00 0.00 +0.253 A ATOM 10 O LIG 1 -3.676 -1.974 -4.003 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 -1.557 0.314 0.511 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -3.996 -0.648 -2.117 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -4.333 0.687 -0.115 0.00 0.00 -0.334 N ATOM 14 H LIG 1 -4.168 0.395 0.852 0.00 0.00 +0.147 HD BRANCH 13 16 ATOM 15 C LIG 1 -6.118 2.232 0.496 0.00 0.00 +0.036 C ATOM 16 C LIG 1 -5.780 0.950 -0.266 0.00 0.00 +0.135 C BRANCH 16 17 ATOM 17 C LIG 1 -6.621 -0.205 0.276 0.00 0.00 +0.149 A ATOM 18 N LIG 1 -6.274 -0.727 1.477 0.00 0.00 -0.238 NA ATOM 19 C LIG 1 -7.021 -1.757 1.919 0.00 0.00 +0.114 A ATOM 20 C LIG 1 -8.089 -2.273 1.225 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -8.367 -1.667 0.023 0.00 0.00 +0.114 A ATOM 22 N LIG 1 -7.659 -0.635 -0.472 0.00 0.00 -0.238 NA ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 23 ATOM 23 N LIG 1 0.269 0.751 2.043 0.00 0.00 -0.298 N ATOM 24 H LIG 1 -0.357 1.473 2.388 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 1.607 1.052 2.414 0.00 0.00 +0.147 A ATOM 26 C LIG 1 1.854 1.580 3.673 0.00 0.00 +0.099 A ATOM 27 CL LIG 1 0.614 1.947 4.806 0.00 0.00 -0.078 Cl ATOM 28 C LIG 1 3.170 1.822 3.977 0.00 0.00 +0.137 A ATOM 29 N LIG 1 4.190 1.575 3.132 0.00 0.00 -0.221 NA ATOM 30 C LIG 1 3.885 1.061 1.931 0.00 0.00 +0.220 A ATOM 31 N LIG 1 2.622 0.793 1.563 0.00 0.00 -0.198 NA BRANCH 30 32 ATOM 32 N LIG 1 4.903 0.775 1.051 0.00 0.00 -0.295 N ATOM 33 C LIG 1 4.579 0.607 -0.367 0.00 0.00 +0.139 C ATOM 34 C LIG 1 5.692 1.212 -1.250 0.00 0.00 +0.133 C ATOM 35 C LIG 1 5.403 0.980 -2.727 0.00 0.00 +0.039 C ATOM 36 O LIG 1 6.982 0.649 -0.971 0.00 0.00 -0.371 OA ATOM 37 C LIG 1 7.281 0.521 0.432 0.00 0.00 +0.133 C ATOM 38 C LIG 1 7.449 -0.966 0.734 0.00 0.00 +0.039 C ATOM 39 C LIG 1 6.262 1.193 1.382 0.00 0.00 +0.139 C ENDBRANCH 30 32 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 6