REMARK Name = BDB002397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.030 -0.346 0.097 0.00 0.00 +0.160 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.295 0.226 -0.465 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.311 0.081 0.487 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.367 0.671 1.310 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.143 -0.140 -1.632 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.612 0.868 0.025 0.00 0.00 +0.161 C BRANCH 6 8 ATOM 7 C LIG 1 4.972 0.273 -0.505 0.00 0.00 +0.230 C ATOM 8 N LIG 1 3.656 0.387 -0.881 0.00 0.00 -0.302 N ATOM 9 H LIG 1 3.357 0.144 -1.821 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 5.359 0.610 0.615 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 5.933 -0.233 -1.614 0.00 0.00 +0.137 C ATOM 12 C LIG 1 5.445 -1.519 -2.281 0.00 0.00 +0.034 C BRANCH 11 14 ATOM 13 C LIG 1 7.561 -1.502 -0.257 0.00 0.00 +0.101 C ATOM 14 N LIG 1 7.321 -0.333 -1.097 0.00 0.00 -0.309 NA ATOM 15 H LIG 1 7.475 0.497 -0.515 0.00 0.00 +0.122 HD ENDBRANCH 11 14 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 2.592 2.413 0.071 0.00 0.00 +0.012 C ATOM 17 C LIG 1 2.067 3.047 -1.220 0.00 0.00 +0.009 C ATOM 18 C LIG 1 1.823 2.957 1.276 0.00 0.00 +0.009 C ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C LIG 1 -1.858 0.903 -0.253 0.00 0.00 +0.249 C ATOM 20 N LIG 1 -2.944 0.642 -1.079 0.00 0.00 -0.235 N ATOM 21 H LIG 1 -2.869 -0.104 -1.766 0.00 0.00 +0.173 HD ATOM 22 O LIG 1 -1.620 2.021 0.209 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 N LIG 1 -3.653 1.772 -1.539 0.00 0.00 -0.264 N ATOM 24 H LIG 1 -3.232 2.635 -1.167 0.00 0.00 +0.170 HD BRANCH 23 25 ATOM 25 C LIG 1 -5.038 1.736 -1.227 0.00 0.00 +0.044 A ATOM 26 C LIG 1 -5.774 0.544 -1.163 0.00 0.00 +0.024 A ATOM 27 C LIG 1 -7.153 0.562 -0.930 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -7.821 1.775 -0.788 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -7.114 2.970 -0.891 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -5.736 2.948 -1.123 0.00 0.00 +0.024 A ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 1 19 BRANCH 1 31 ATOM 31 C LIG 1 -1.724 -1.117 1.228 0.00 0.00 +0.032 C BRANCH 31 32 ATOM 32 C LIG 1 -1.048 -2.463 1.510 0.00 0.00 +0.003 C BRANCH 32 33 ATOM 33 C LIG 1 -1.668 -3.219 2.691 0.00 0.00 +0.015 C BRANCH 33 34 ATOM 34 C LIG 1 -3.092 -3.705 2.419 0.00 0.00 +0.077 C BRANCH 34 35 ATOM 35 N LIG 1 -3.587 -4.467 3.559 0.00 0.00 -0.330 NA ATOM 36 H LIG 1 -2.994 -5.281 3.717 0.00 0.00 +0.118 HD ATOM 37 H LIG 1 -4.517 -4.829 3.350 0.00 0.00 +0.118 HD ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 14