REMARK Name = BDB002391 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.202 0.162 0.845 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.216 -0.218 0.564 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.187 0.533 1.097 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.350 1.531 1.185 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.034 -1.326 0.059 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.604 0.462 0.625 0.00 0.00 +0.161 C BRANCH 6 8 ATOM 7 C LIG 1 4.179 -1.218 1.539 0.00 0.00 +0.230 C ATOM 8 N LIG 1 3.626 -0.560 0.459 0.00 0.00 -0.302 N ATOM 9 H LIG 1 3.626 -1.104 -0.400 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 4.036 -0.842 2.699 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 4.928 -2.515 1.150 0.00 0.00 +0.137 C ATOM 12 C LIG 1 5.861 -2.989 2.261 0.00 0.00 +0.034 C BRANCH 11 14 ATOM 13 C LIG 1 6.719 -1.485 -0.192 0.00 0.00 +0.101 C ATOM 14 N LIG 1 5.580 -2.398 -0.180 0.00 0.00 -0.309 NA ATOM 15 H LIG 1 5.909 -3.324 -0.456 0.00 0.00 +0.122 HD ENDBRANCH 11 14 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 2.724 1.594 -0.420 0.00 0.00 +0.012 C ATOM 17 C LIG 1 4.020 2.386 -0.220 0.00 0.00 +0.009 C ATOM 18 C LIG 1 2.635 1.099 -1.867 0.00 0.00 +0.009 C ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C LIG 1 -1.681 0.961 -0.393 0.00 0.00 +0.238 C ATOM 20 N LIG 1 -2.819 0.419 -0.972 0.00 0.00 -0.283 N ATOM 21 H LIG 1 -3.148 -0.440 -0.559 0.00 0.00 +0.155 HD ATOM 22 O LIG 1 -1.095 1.985 -0.741 0.00 0.00 -0.273 OA BRANCH 20 23 ATOM 23 C LIG 1 -3.558 0.897 -2.087 0.00 0.00 +0.041 A ATOM 24 C LIG 1 -4.728 0.185 -2.513 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -5.454 0.681 -3.630 0.00 0.00 -0.016 A ATOM 26 C LIG 1 -6.609 0.023 -4.084 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -7.076 -1.128 -3.456 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -6.390 -1.636 -2.364 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -5.025 1.837 -4.292 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -3.889 2.517 -3.871 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -5.238 -0.992 -1.900 0.00 0.00 +0.010 A ATOM 32 C LIG 1 -3.164 2.051 -2.778 0.00 0.00 +0.024 A ENDBRANCH 20 23 ENDBRANCH 1 19 BRANCH 1 33 ATOM 33 C LIG 1 -2.092 0.483 2.050 0.00 0.00 +0.033 C BRANCH 33 34 ATOM 34 C LIG 1 -1.714 -0.349 3.283 0.00 0.00 +0.017 C BRANCH 34 35 ATOM 35 C LIG 1 -2.671 -0.146 4.458 0.00 0.00 +0.078 C BRANCH 35 36 ATOM 36 N LIG 1 -2.681 1.238 4.914 0.00 0.00 -0.330 NA ATOM 37 H LIG 1 -1.747 1.501 5.230 0.00 0.00 +0.118 HD ATOM 38 H LIG 1 -3.286 1.320 5.731 0.00 0.00 +0.118 HD ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 12