REMARK Name = BDB054327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.304 4.008 0.894 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -2.141 4.460 1.507 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -0.945 4.477 0.787 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -0.912 4.048 -0.547 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -2.115 3.726 -1.187 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -3.307 3.707 -0.467 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -4.485 3.802 1.546 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -4.389 3.150 2.818 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 -3.602 1.831 2.853 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 -6.466 0.787 1.372 0.00 0.00 +0.088 C ATOM 11 C LIG 1 -5.040 0.482 1.153 0.00 0.00 +0.126 A ATOM 12 C LIG 1 -3.852 0.885 1.725 0.00 0.00 +0.086 A ATOM 13 N LIG 1 -2.795 0.243 1.089 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 -3.386 -0.507 0.173 0.00 0.00 +0.228 A ATOM 15 O LIG 1 -4.748 -0.395 0.151 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 -2.796 -1.426 -0.793 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -1.533 -1.984 -0.551 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -0.934 -2.835 -1.482 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -1.601 -3.152 -2.659 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -2.866 -2.620 -2.911 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -3.459 -1.761 -1.985 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 0.416 3.853 -1.243 0.00 0.00 +0.050 C BRANCH 22 23 ATOM 23 C LIG 1 0.561 2.381 -1.615 0.00 0.00 +0.111 C ATOM 24 C LIG 1 0.580 1.265 -0.522 0.00 0.00 +0.202 C ATOM 25 N LIG 1 1.851 0.836 -1.128 0.00 0.00 -0.257 N ATOM 26 C LIG 1 1.984 1.906 -1.950 0.00 0.00 +0.226 C ATOM 27 O LIG 1 2.859 2.288 -2.691 0.00 0.00 -0.275 OA BRANCH 25 28 ATOM 28 C LIG 1 2.685 -0.237 -0.828 0.00 0.00 +0.037 A ATOM 29 C LIG 1 2.320 -1.169 0.145 0.00 0.00 +0.024 A ATOM 30 C LIG 1 3.145 -2.264 0.441 0.00 0.00 +0.006 A ATOM 31 C LIG 1 4.361 -2.462 -0.225 0.00 0.00 -0.042 A ATOM 32 C LIG 1 4.719 -1.508 -1.197 0.00 0.00 +0.006 A ATOM 33 C LIG 1 3.895 -0.417 -1.496 0.00 0.00 +0.024 A BRANCH 31 34 ATOM 34 C LIG 1 5.292 -3.648 0.077 0.00 0.00 -0.013 C ATOM 35 C LIG 1 5.591 -4.429 -1.222 0.00 0.00 +0.015 C ATOM 36 C LIG 1 4.706 -4.662 1.087 0.00 0.00 +0.015 C ATOM 37 C LIG 1 6.616 -3.120 0.669 0.00 0.00 +0.015 C ENDBRANCH 31 34 ENDBRANCH 25 28 BRANCH 24 38 ATOM 38 C LIG 1 0.680 1.670 0.990 0.00 0.00 +0.327 C ATOM 39 O LIG 1 1.587 2.324 1.503 0.00 0.00 -0.249 OA BRANCH 38 40 ATOM 40 O LIG 1 -0.339 1.214 1.772 0.00 0.00 -0.479 OA ATOM 41 H LIG 1 -1.120 0.831 1.304 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 24 38 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 11