REMARK Name = BDB044676 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.028 -0.693 0.991 0.00 0.00 +0.217 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.649 -0.981 0.575 0.00 0.00 -0.053 C ATOM 3 C LIG 1 0.473 -1.210 0.214 0.00 0.00 -0.012 C BRANCH 3 4 ATOM 4 C LIG 1 1.911 -1.503 -0.251 0.00 0.00 -0.012 C ATOM 5 C LIG 1 3.031 -1.730 -0.617 0.00 0.00 -0.053 C BRANCH 5 6 ATOM 6 C LIG 1 4.396 -2.006 -1.074 0.00 0.00 +0.213 C BRANCH 6 7 ATOM 7 O LIG 1 4.828 -0.993 -1.970 0.00 0.00 -0.376 OA ATOM 8 H LIG 1 4.090 -0.830 -2.580 0.00 0.00 +0.211 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 5.320 -2.121 0.106 0.00 0.00 +0.013 C ATOM 10 C LIG 1 6.124 -1.206 0.679 0.00 0.00 -0.028 C BRANCH 10 11 ATOM 11 C LIG 1 6.252 0.249 0.329 0.00 0.00 +0.027 C BRANCH 11 12 ATOM 12 C LIG 1 7.493 0.568 -0.511 0.00 0.00 +0.004 C BRANCH 12 13 ATOM 13 C LIG 1 8.810 0.322 0.233 0.00 0.00 +0.000 C BRANCH 13 14 ATOM 14 C LIG 1 10.011 0.732 -0.622 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 C LIG 1 11.351 0.613 0.112 0.00 0.00 -0.000 C BRANCH 15 16 ATOM 16 C LIG 1 11.720 -0.790 0.601 0.00 0.00 -0.003 C ATOM 17 C LIG 1 11.812 -1.819 -0.516 0.00 0.00 +0.004 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 3 4 ENDBRANCH 1 2 BRANCH 1 19 ATOM 18 C LIG 1 -1.481 -1.569 3.349 0.00 0.00 +0.007 C ATOM 19 C LIG 1 -2.286 -0.985 2.448 0.00 0.00 +0.009 C ENDBRANCH 1 19 BRANCH 1 20 ATOM 20 O LIG 1 -2.277 0.697 0.811 0.00 0.00 -0.354 OA BRANCH 20 21 ATOM 21 C LIG 1 -3.148 1.151 -0.252 0.00 0.00 +0.072 C ATOM 22 C LIG 1 -4.642 1.049 0.247 0.00 0.00 +0.027 C ATOM 23 C LIG 1 -5.535 2.275 -0.126 0.00 0.00 -0.027 C ATOM 24 C LIG 1 -6.918 2.106 0.556 0.00 0.00 +0.007 C ATOM 25 C LIG 1 -7.614 0.789 0.216 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -6.740 -0.433 0.554 0.00 0.00 +0.021 C ATOM 27 C LIG 1 -5.768 2.415 -1.651 0.00 0.00 +0.011 C ATOM 28 C LIG 1 -4.902 3.593 0.408 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -3.388 3.542 0.600 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -5.347 -0.283 -0.104 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -2.714 2.634 -0.417 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -2.848 0.444 -1.586 0.00 0.00 +0.042 C BRANCH 26 33 ATOM 33 C LIG 1 -7.428 -1.791 0.185 0.00 0.00 +0.063 C ATOM 34 C LIG 1 -8.822 -1.929 0.814 0.00 0.00 +0.041 C ATOM 35 C LIG 1 -6.581 -2.993 0.627 0.00 0.00 +0.041 C BRANCH 33 36 ATOM 36 O LIG 1 -7.568 -1.895 -1.235 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 -8.257 -1.272 -1.521 0.00 0.00 +0.210 HD ENDBRANCH 33 36 ENDBRANCH 26 33 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 16