REMARK Name = BDB038777 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.252 1.333 -1.859 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.662 1.455 -0.375 0.00 0.00 +0.234 C ATOM 3 N LIG 1 4.000 1.274 -0.130 0.00 0.00 -0.302 N ATOM 4 H LIG 1 4.656 1.197 -0.900 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.845 1.715 0.508 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 4.569 1.339 1.213 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 C LIG 1 5.788 2.270 1.141 0.00 0.00 +0.231 C ATOM 8 O LIG 1 6.391 2.516 0.098 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 6.223 2.782 2.330 0.00 0.00 -0.328 N ATOM 10 H LIG 1 5.602 2.852 3.127 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 6.969 3.464 2.270 0.00 0.00 +0.145 HD ENDBRANCH 6 7 BRANCH 6 12 ATOM 12 C LIG 1 5.017 -0.042 1.715 0.00 0.00 +0.067 C BRANCH 12 13 ATOM 13 C LIG 1 3.870 -0.993 1.963 0.00 0.00 -0.045 A ATOM 14 C LIG 1 3.200 -0.995 3.194 0.00 0.00 +0.004 A ATOM 15 C LIG 1 2.131 -1.865 3.415 0.00 0.00 +0.000 A ATOM 16 C LIG 1 1.719 -2.737 2.410 0.00 0.00 +0.000 A ATOM 17 C LIG 1 2.374 -2.739 1.181 0.00 0.00 +0.000 A ATOM 18 C LIG 1 3.444 -1.871 0.957 0.00 0.00 +0.004 A ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 20 ATOM 19 C LIG 1 0.697 -0.581 -1.915 0.00 0.00 +0.230 C ATOM 20 N LIG 1 0.894 0.785 -1.868 0.00 0.00 -0.302 N ATOM 21 H LIG 1 0.228 1.304 -1.305 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 1.587 -1.385 -2.192 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 -0.755 -1.024 -1.613 0.00 0.00 +0.138 C BRANCH 23 24 ATOM 24 N LIG 1 -0.967 -2.387 -2.145 0.00 0.00 -0.320 NA ATOM 25 H LIG 1 -0.790 -2.355 -3.153 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 -0.192 -2.963 -1.798 0.00 0.00 +0.119 HD ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -1.029 -0.976 -0.104 0.00 0.00 +0.029 C BRANCH 27 28 ATOM 28 C LIG 1 -2.515 -0.943 0.270 0.00 0.00 +0.023 C BRANCH 28 29 ATOM 29 C LIG 1 -3.299 -2.198 -0.125 0.00 0.00 +0.119 C BRANCH 29 30 ATOM 30 N LIG 1 -4.634 -2.184 0.502 0.00 0.00 -0.343 N BRANCH 30 31 ATOM 31 C LIG 1 -5.555 -1.208 0.197 0.00 0.00 +0.193 C ATOM 32 N LIG 1 -5.619 -0.563 -0.916 0.00 0.00 -0.268 NA ATOM 33 H LIG 1 -4.913 -0.928 -1.552 0.00 0.00 +0.190 HD BRANCH 31 34 ATOM 34 N LIG 1 -6.410 -0.962 1.226 0.00 0.00 -0.356 N ATOM 35 H LIG 1 -5.995 -1.167 2.125 0.00 0.00 +0.162 HD BRANCH 34 37 ATOM 36 C LIG 1 -6.562 1.447 1.629 0.00 0.00 +0.026 C ATOM 37 C LIG 1 -7.304 0.181 1.237 0.00 0.00 +0.112 C ENDBRANCH 34 37 ENDBRANCH 31 34 ENDBRANCH 30 31 BRANCH 30 38 ATOM 38 C LIG 1 -5.117 -3.510 0.926 0.00 0.00 +0.116 C ATOM 39 C LIG 1 -5.642 -4.312 -0.256 0.00 0.00 +0.027 C ENDBRANCH 30 38 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 19 23 ENDBRANCH 1 20 BRANCH 1 40 ATOM 40 C LIG 1 2.323 2.675 -2.628 0.00 0.00 +0.015 C ATOM 41 C LIG 1 1.531 3.799 -1.946 0.00 0.00 +0.010 C BRANCH 40 42 ATOM 42 C LIG 1 3.787 3.094 -2.882 0.00 0.00 +0.002 C ATOM 43 C LIG 1 3.928 4.236 -3.880 0.00 0.00 +0.004 C ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 18