REMARK Name = BDB044677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.213 2.314 0.439 0.00 0.00 +0.217 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.392 2.244 1.822 0.00 0.00 +0.013 C ATOM 3 C LIG 1 1.556 1.708 2.235 0.00 0.00 -0.028 C BRANCH 3 4 ATOM 4 C LIG 1 2.625 1.076 1.387 0.00 0.00 +0.027 C BRANCH 4 5 ATOM 5 C LIG 1 2.662 -0.439 1.591 0.00 0.00 +0.004 C BRANCH 5 6 ATOM 6 C LIG 1 3.682 -1.106 0.668 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 C LIG 1 3.795 -2.620 0.883 0.00 0.00 +0.000 C BRANCH 7 8 ATOM 8 C LIG 1 2.533 -3.387 0.477 0.00 0.00 -0.000 C BRANCH 8 9 ATOM 9 C LIG 1 2.646 -4.898 0.695 0.00 0.00 -0.003 C ATOM 10 C LIG 1 3.669 -5.569 -0.207 0.00 0.00 +0.004 C ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 1 2 BRANCH 1 12 ATOM 11 C LIG 1 0.669 4.528 -0.765 0.00 0.00 -0.012 C ATOM 12 C LIG 1 0.273 3.534 -0.221 0.00 0.00 -0.053 C BRANCH 11 14 ATOM 13 C LIG 1 1.573 6.794 -2.012 0.00 0.00 -0.053 C ATOM 14 C LIG 1 1.177 5.801 -1.465 0.00 0.00 -0.012 C BRANCH 13 15 ATOM 15 C LIG 1 2.048 8.006 -2.684 0.00 0.00 +0.213 C BRANCH 15 16 ATOM 16 O LIG 1 2.315 7.725 -4.051 0.00 0.00 -0.376 OA ATOM 17 H LIG 1 1.526 7.277 -4.398 0.00 0.00 +0.211 HD ENDBRANCH 15 16 BRANCH 15 19 ATOM 18 C LIG 1 3.503 9.624 -1.414 0.00 0.00 +0.007 C ATOM 19 C LIG 1 3.333 8.467 -2.070 0.00 0.00 +0.009 C ENDBRANCH 15 19 ENDBRANCH 13 15 ENDBRANCH 11 14 ENDBRANCH 1 12 BRANCH 1 20 ATOM 20 O LIG 1 0.155 1.166 -0.314 0.00 0.00 -0.354 OA BRANCH 20 21 ATOM 21 C LIG 1 -0.821 0.481 -1.129 0.00 0.00 +0.072 C ATOM 22 C LIG 1 -1.925 -0.190 -0.238 0.00 0.00 +0.027 C ATOM 23 C LIG 1 -3.269 -0.470 -0.979 0.00 0.00 -0.027 C ATOM 24 C LIG 1 -4.293 -1.023 0.051 0.00 0.00 +0.007 C ATOM 25 C LIG 1 -3.793 -2.248 0.819 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -2.466 -1.966 1.542 0.00 0.00 +0.021 C ATOM 27 C LIG 1 -3.140 -1.501 -2.123 0.00 0.00 +0.011 C ATOM 28 C LIG 1 -3.841 0.850 -1.574 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -2.809 1.946 -1.853 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -1.418 -1.421 0.545 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -1.428 1.409 -2.210 0.00 0.00 +0.035 C ATOM 32 C LIG 1 0.077 -0.546 -1.857 0.00 0.00 +0.042 C BRANCH 26 33 ATOM 33 C LIG 1 -1.930 -3.172 2.375 0.00 0.00 +0.063 C ATOM 34 C LIG 1 -1.557 -4.395 1.529 0.00 0.00 +0.041 C ATOM 35 C LIG 1 -2.925 -3.590 3.467 0.00 0.00 +0.041 C BRANCH 33 36 ATOM 36 O LIG 1 -0.742 -2.731 3.048 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 -0.373 -3.483 3.541 0.00 0.00 +0.210 HD ENDBRANCH 33 36 ENDBRANCH 26 33 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 16