REMARK Name = BDB044939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.146 4.088 -0.151 0.00 0.00 +0.125 A ATOM 2 C LIG 1 2.152 3.126 -0.404 0.00 0.00 +0.012 A ATOM 3 C LIG 1 2.462 1.772 -0.178 0.00 0.00 +0.012 A ATOM 4 C LIG 1 3.726 1.376 0.283 0.00 0.00 -0.046 A ATOM 5 C LIG 1 4.698 2.352 0.519 0.00 0.00 +0.007 A ATOM 6 C LIG 1 4.412 3.700 0.300 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.830 5.395 -0.426 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 3.313 6.338 0.536 0.00 0.00 +0.229 C BRANCH 8 10 ATOM 9 C LIG 1 2.903 8.674 1.392 0.00 0.00 +0.007 C ATOM 10 C LIG 1 2.484 7.611 0.394 0.00 0.00 +0.038 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 C LIG 1 0.808 3.572 -0.941 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 N LIG 1 -0.212 2.541 -0.934 0.00 0.00 -0.307 N ATOM 13 H LIG 1 -0.080 1.767 -1.569 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -1.102 2.416 0.113 0.00 0.00 +0.244 C ATOM 15 O LIG 1 -1.172 3.206 1.047 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 -1.987 1.218 0.085 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -2.364 0.591 -1.103 0.00 0.00 +0.015 A ATOM 18 C LIG 1 -3.193 -0.541 -1.070 0.00 0.00 +0.024 A ATOM 19 C LIG 1 -3.686 -1.067 0.134 0.00 0.00 +0.030 A ATOM 20 C LIG 1 -3.299 -0.409 1.313 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -2.468 0.719 1.295 0.00 0.00 +0.015 A BRANCH 19 22 ATOM 22 N LIG 1 -4.498 -2.192 0.195 0.00 0.00 -0.324 N ATOM 23 C LIG 1 -5.740 -2.133 0.988 0.00 0.00 +0.074 C ATOM 24 C LIG 1 -6.815 -1.422 0.145 0.00 0.00 +0.022 C ATOM 25 C LIG 1 -6.665 -1.681 -1.363 0.00 0.00 +0.004 C ATOM 26 C LIG 1 -5.918 -2.977 -1.688 0.00 0.00 +0.022 C ATOM 27 C LIG 1 -6.186 -3.571 1.366 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -5.090 -4.614 1.150 0.00 0.00 +0.004 C ATOM 29 C LIG 1 -4.498 -4.560 -0.267 0.00 0.00 +0.022 C ATOM 30 C LIG 1 -4.592 -3.157 -0.907 0.00 0.00 +0.074 C ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 4 31 ATOM 31 C LIG 1 4.035 -0.091 0.488 0.00 0.00 +0.050 C BRANCH 31 32 ATOM 32 C LIG 1 4.843 -0.699 -0.672 0.00 0.00 +0.106 C BRANCH 32 33 ATOM 33 C LIG 1 3.998 -0.872 -1.917 0.00 0.00 +0.308 C ATOM 34 O LIG 1 2.783 -0.867 -2.011 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 4.755 -1.040 -3.023 0.00 0.00 -0.480 OA ATOM 36 H LIG 1 4.097 -1.109 -3.747 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 C LIG 1 5.527 -2.025 -0.291 0.00 0.00 +0.050 C BRANCH 37 38 ATOM 38 C LIG 1 4.601 -3.135 0.152 0.00 0.00 -0.047 A ATOM 39 C LIG 1 4.305 -3.319 1.510 0.00 0.00 +0.003 A ATOM 40 C LIG 1 3.431 -4.329 1.915 0.00 0.00 +0.000 A ATOM 41 C LIG 1 2.850 -5.172 0.968 0.00 0.00 +0.000 A ATOM 42 C LIG 1 3.144 -5.005 -0.384 0.00 0.00 +0.000 A ATOM 43 C LIG 1 4.016 -3.994 -0.791 0.00 0.00 +0.003 A ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 31 32 ENDBRANCH 4 31 TORSDOF 13