REMARK Name = BDB017869 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.804 2.232 -0.533 0.00 0.00 -0.013 A ATOM 2 C LIG 1 -1.739 2.060 -1.438 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.772 1.111 -1.150 0.00 0.00 +0.045 A ATOM 4 C LIG 1 0.426 0.767 -1.913 0.00 0.00 +0.250 C ATOM 5 N LIG 1 1.105 -0.210 -1.200 0.00 0.00 -0.261 N ATOM 6 C LIG 1 0.393 -0.610 0.012 0.00 0.00 +0.163 C ATOM 7 C LIG 1 1.168 -0.473 1.322 0.00 0.00 +0.069 C ATOM 8 O LIG 1 0.757 1.310 -2.950 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.787 0.338 0.002 0.00 0.00 +0.014 A ATOM 10 C LIG 1 -1.818 0.496 0.915 0.00 0.00 +0.009 A ATOM 11 C LIG 1 -2.813 1.448 0.647 0.00 0.00 +0.007 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -5.290 2.847 -0.345 0.00 0.00 +0.049 C ATOM 13 C LIG 1 -3.889 3.281 -0.805 0.00 0.00 +0.111 C BRANCH 13 14 ATOM 14 O LIG 1 -3.994 3.483 -2.227 0.00 0.00 -0.382 OA ATOM 15 H LIG 1 -4.142 2.606 -2.623 0.00 0.00 +0.211 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -3.499 4.639 -0.172 0.00 0.00 +0.195 C BRANCH 16 17 ATOM 17 O LIG 1 -3.572 4.622 1.253 0.00 0.00 -0.392 OA ATOM 18 H LIG 1 -3.275 5.497 1.555 0.00 0.00 +0.210 HD ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 19 ATOM 19 O LIG 1 -0.228 -1.885 -0.148 0.00 0.00 -0.351 OA BRANCH 19 20 ATOM 20 C LIG 1 0.609 -3.019 -0.279 0.00 0.00 +0.172 C BRANCH 20 21 ATOM 21 C LIG 1 -0.207 -4.246 0.077 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -0.424 -4.533 1.554 0.00 0.00 +0.012 C ATOM 23 C LIG 1 0.510 -5.400 0.756 0.00 0.00 +0.012 C BRANCH 21 24 ATOM 24 C LIG 1 -1.308 -4.536 -0.923 0.00 0.00 +0.165 C BRANCH 24 25 ATOM 25 O LIG 1 -1.959 -5.773 -0.656 0.00 0.00 -0.394 OA ATOM 26 H LIG 1 -2.499 -5.637 0.139 0.00 0.00 +0.209 HD ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 6 19 BRANCH 5 27 ATOM 27 C LIG 1 2.471 -0.575 -1.539 0.00 0.00 +0.146 C BRANCH 27 28 ATOM 28 C LIG 1 3.525 0.250 -0.831 0.00 0.00 -0.030 A ATOM 29 C LIG 1 3.596 1.640 -1.011 0.00 0.00 +0.006 A ATOM 30 C LIG 1 4.575 2.396 -0.360 0.00 0.00 +0.019 A ATOM 31 C LIG 1 5.505 1.770 0.474 0.00 0.00 +0.052 A ATOM 32 C LIG 1 5.454 0.384 0.648 0.00 0.00 +0.019 A ATOM 33 C LIG 1 4.474 -0.370 -0.004 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 6.508 2.544 1.144 0.00 0.00 +0.099 C ATOM 35 N LIG 1 7.321 3.165 1.693 0.00 0.00 -0.191 NA ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 5 27 TORSDOF 12