REMARK Name = BDB001575 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.948 0.746 1.002 0.00 0.00 +0.163 C ATOM 2 C LIG 1 1.354 2.164 1.199 0.00 0.00 +0.032 C ATOM 3 C LIG 1 0.653 2.369 2.570 0.00 0.00 +0.009 C ATOM 4 C LIG 1 1.134 1.444 3.682 0.00 0.00 +0.023 C ATOM 5 C LIG 1 0.672 -0.016 3.542 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -0.485 -0.350 4.489 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -1.075 -1.613 3.875 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -0.971 -1.358 2.371 0.00 0.00 +0.162 C ATOM 9 N LIG 1 0.163 -0.436 2.233 0.00 0.00 -0.285 N ATOM 10 C LIG 1 0.809 -0.286 1.019 0.00 0.00 +0.237 C ATOM 11 O LIG 1 0.418 -0.863 0.000 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 3.590 -0.360 -0.496 0.00 0.00 +0.231 C ATOM 13 N LIG 1 2.721 0.678 -0.230 0.00 0.00 -0.302 N ATOM 14 H LIG 1 2.353 1.225 -1.007 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.882 -1.207 0.343 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 4.155 -0.320 -1.935 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 4.937 0.915 -2.199 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 4.289 1.702 -2.160 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 6.003 1.184 -1.239 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 6.123 -2.048 -1.804 0.00 0.00 +0.006 C ATOM 21 C LIG 1 4.784 -1.645 -2.401 0.00 0.00 +0.025 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 -2.246 -0.707 1.789 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -2.276 -0.725 0.412 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -1.426 -1.030 -0.067 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -3.118 -0.184 2.481 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -3.383 -0.206 -0.366 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 -4.423 -1.300 -0.594 0.00 0.00 -0.023 A ATOM 28 C LIG 1 -5.551 -1.360 0.244 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -6.515 -2.360 0.084 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -6.360 -3.323 -0.909 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -5.239 -3.292 -1.737 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -4.275 -2.293 -1.577 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -2.920 0.506 -1.639 0.00 0.00 -0.023 A ATOM 34 C LIG 1 -3.579 1.680 -2.045 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -3.197 2.352 -3.209 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -2.154 1.863 -3.992 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -1.494 0.697 -3.613 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -1.873 0.025 -2.449 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 0.358 2.610 0.094 0.00 0.00 +0.083 C BRANCH 39 40 ATOM 40 N LIG 1 0.830 2.400 -1.280 0.00 0.00 -0.330 NA ATOM 41 H LIG 1 0.415 1.515 -1.603 0.00 0.00 +0.118 HD ATOM 42 H LIG 1 0.359 3.087 -1.878 0.00 0.00 +0.118 HD ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 10