REMARK Name = BDB005731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.466 -0.892 0.250 0.00 0.00 +0.200 A ATOM 2 N LIG 1 0.220 -0.560 -0.256 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.732 -1.253 0.474 0.00 0.00 +0.096 A ATOM 4 C LIG 1 0.008 -1.817 1.513 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -0.617 -2.541 2.526 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -1.987 -2.649 2.412 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.731 -2.125 1.402 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -2.119 -1.433 0.404 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.340 -1.556 1.372 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 4.338 -2.068 0.166 0.00 0.00 +0.140 C ATOM 11 C LIG 1 3.883 -0.596 0.441 0.00 0.00 +0.105 C ATOM 12 N LIG 1 2.615 -0.437 -0.308 0.00 0.00 -0.292 N ATOM 13 C LIG 1 3.105 -0.975 -1.587 0.00 0.00 +0.079 C ATOM 14 C LIG 1 4.264 0.012 -1.854 0.00 0.00 +0.024 C ATOM 15 C LIG 1 4.777 0.317 -0.431 0.00 0.00 +0.027 C ATOM 16 C LIG 1 3.696 -2.344 -1.206 0.00 0.00 +0.056 C BRANCH 10 18 ATOM 17 C LIG 1 4.363 -2.886 2.402 0.00 0.00 +0.194 C ATOM 18 O LIG 1 3.896 -3.072 1.076 0.00 0.00 -0.378 OA ENDBRANCH 10 18 ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 -2.754 -3.384 3.431 0.00 0.00 +0.201 A ATOM 20 N LIG 1 -4.080 -3.502 3.291 0.00 0.00 -0.270 N ATOM 21 H LIG 1 -4.641 -3.137 2.539 0.00 0.00 +0.174 HD ATOM 22 C LIG 1 -4.521 -4.205 4.341 0.00 0.00 +0.440 A ATOM 23 O LIG 1 -5.679 -4.518 4.563 0.00 0.00 -0.221 OA ATOM 24 O LIG 1 -3.443 -4.519 5.134 0.00 0.00 -0.295 OA ATOM 25 N LIG 1 -2.291 -3.955 4.494 0.00 0.00 -0.053 NA ENDBRANCH 6 19 BRANCH 8 26 ATOM 26 C LIG 1 -2.987 -0.967 -0.662 0.00 0.00 +0.022 A ATOM 27 C LIG 1 -3.958 0.018 -0.436 0.00 0.00 +0.033 A ATOM 28 C LIG 1 -4.770 0.442 -1.483 0.00 0.00 +0.060 A ATOM 29 CL LIG 1 -5.946 1.666 -1.233 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 -4.597 -0.136 -2.731 0.00 0.00 +0.130 A ATOM 31 N LIG 1 -3.682 -1.101 -2.991 0.00 0.00 -0.261 NA ATOM 32 C LIG 1 -2.914 -1.502 -1.949 0.00 0.00 +0.120 A ENDBRANCH 8 26 BRANCH 2 33 ATOM 33 C LIG 1 -0.005 0.453 -1.274 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 0.288 1.898 -0.815 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -0.757 2.427 0.191 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -1.852 3.245 -0.487 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -1.290 4.481 -1.212 0.00 0.00 -0.014 C ATOM 38 C LIG 1 -1.371 5.731 -0.334 0.00 0.00 +0.007 C ATOM 39 C LIG 1 0.154 4.269 -1.701 0.00 0.00 +0.003 C ATOM 40 C LIG 1 0.409 2.809 -2.054 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 6