REMARK Name = BDB014493 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.896 -1.286 -1.536 0.00 0.00 -0.272 OA ATOM 2 C LIG 1 -0.361 -1.670 -0.500 0.00 0.00 +0.251 C ATOM 3 N LIG 1 -0.949 -2.594 0.348 0.00 0.00 -0.310 N ATOM 4 H LIG 1 -0.353 -3.038 1.035 0.00 0.00 +0.149 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.152 -3.319 -0.029 0.00 0.00 +0.136 C BRANCH 5 6 ATOM 6 C LIG 1 -3.399 -2.466 -0.318 0.00 0.00 +0.145 C BRANCH 6 7 ATOM 7 O LIG 1 -4.527 -3.346 -0.460 0.00 0.00 -0.389 OA ATOM 8 H LIG 1 -5.306 -2.768 -0.320 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 -3.708 -1.462 0.814 0.00 0.00 +0.117 C BRANCH 9 10 ATOM 10 N LIG 1 -5.028 -0.807 0.630 0.00 0.00 -0.295 NA ATOM 11 C LIG 1 -4.993 0.142 -0.507 0.00 0.00 +0.120 C ATOM 12 C LIG 1 -6.236 1.001 -0.626 0.00 0.00 -0.030 A ATOM 13 C LIG 1 -7.096 1.188 0.470 0.00 0.00 -0.042 A ATOM 14 C LIG 1 -8.223 2.010 0.340 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -8.482 2.665 -0.863 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -7.622 2.499 -1.945 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -6.837 0.454 1.759 0.00 0.00 +0.051 C ATOM 18 C LIG 1 -6.503 1.673 -1.828 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -5.400 -0.074 1.855 0.00 0.00 +0.089 C ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 3 5 BRANCH 2 20 ATOM 20 C LIG 1 0.990 -1.147 0.007 0.00 0.00 +0.324 C BRANCH 20 21 ATOM 21 O LIG 1 1.728 -0.408 -0.962 0.00 0.00 -0.479 OA BRANCH 21 22 ATOM 22 C LIG 1 2.561 -1.232 -1.671 0.00 0.00 +0.163 A ATOM 23 C LIG 1 3.795 -1.660 -1.167 0.00 0.00 +0.162 A ATOM 24 C LIG 1 4.575 -2.543 -1.915 0.00 0.00 +0.049 A ATOM 25 C LIG 1 4.156 -2.947 -3.185 0.00 0.00 +0.004 A ATOM 26 C LIG 1 2.950 -2.476 -3.705 0.00 0.00 +0.004 A ATOM 27 C LIG 1 2.154 -1.616 -2.949 0.00 0.00 +0.049 A BRANCH 23 28 ATOM 28 O LIG 1 4.290 -1.318 0.064 0.00 0.00 -0.487 OA BRANCH 28 29 ATOM 29 C LIG 1 4.343 0.103 0.273 0.00 0.00 +0.244 C BRANCH 29 30 ATOM 30 C LIG 1 5.520 0.398 1.217 0.00 0.00 +0.125 C BRANCH 30 31 ATOM 31 N LIG 1 5.615 1.805 1.645 0.00 0.00 -0.295 NA ATOM 32 C LIG 1 6.669 1.994 2.667 0.00 0.00 +0.112 C ATOM 33 C LIG 1 7.985 2.546 2.095 0.00 0.00 +0.175 C ATOM 34 O LIG 1 7.832 3.817 1.451 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 6.513 4.027 0.926 0.00 0.00 +0.175 C ATOM 36 C LIG 1 5.833 2.717 0.499 0.00 0.00 +0.112 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 12