REMARK Name = BDB046129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.230 -1.440 -0.673 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -0.888 -0.758 -0.691 0.00 0.00 -0.003 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -0.834 0.720 -0.915 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -1.967 1.415 -1.365 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -1.936 2.801 -1.575 0.00 0.00 +0.009 A ATOM 6 C LIG 1 -0.767 3.545 -1.351 0.00 0.00 -0.018 A ATOM 7 C LIG 1 0.367 2.849 -0.909 0.00 0.00 +0.009 A ATOM 8 C LIG 1 0.335 1.463 -0.694 0.00 0.00 +0.009 A BRANCH 6 9 ATOM 9 C LIG 1 -0.733 5.004 -1.572 0.00 0.00 -0.018 A ATOM 10 C LIG 1 -1.240 5.571 -2.756 0.00 0.00 +0.008 A ATOM 11 C LIG 1 -1.200 6.953 -2.969 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -0.651 7.793 -2.002 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -0.148 7.253 -0.823 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -0.191 5.871 -0.610 0.00 0.00 +0.008 A ENDBRANCH 6 9 ENDBRANCH 2 3 BRANCH 2 15 ATOM 15 C LIG 1 -2.137 -1.528 -0.445 0.00 0.00 -0.017 A ATOM 16 C LIG 1 -2.464 -2.640 -1.231 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -3.642 -3.358 -0.994 0.00 0.00 +0.009 A ATOM 18 C LIG 1 -4.524 -2.990 0.034 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -4.187 -1.875 0.818 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -3.010 -1.154 0.583 0.00 0.00 +0.009 A BRANCH 18 21 ATOM 21 C LIG 1 -5.760 -3.753 0.285 0.00 0.00 -0.018 A ATOM 22 C LIG 1 -6.075 -4.218 1.574 0.00 0.00 +0.008 A ATOM 23 C LIG 1 -7.242 -4.949 1.812 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -8.115 -5.231 0.765 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.823 -4.782 -0.519 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -6.657 -4.048 -0.756 0.00 0.00 +0.008 A ENDBRANCH 18 21 ENDBRANCH 2 15 BRANCH 1 27 ATOM 27 C LIG 1 1.546 -2.241 -0.630 0.00 0.00 +0.232 C BRANCH 27 28 ATOM 28 O LIG 1 2.678 -2.942 -0.594 0.00 0.00 -0.472 OA BRANCH 28 32 ATOM 29 C LIG 1 6.091 -1.113 0.952 0.00 0.00 -0.036 A ATOM 30 C LIG 1 4.844 -0.613 1.325 0.00 0.00 +0.008 A ATOM 31 C LIG 1 3.675 -1.201 0.832 0.00 0.00 +0.046 A ATOM 32 C LIG 1 3.755 -2.283 -0.051 0.00 0.00 +0.122 A ATOM 33 C LIG 1 5.009 -2.788 -0.412 0.00 0.00 +0.046 A ATOM 34 C LIG 1 6.177 -2.202 0.086 0.00 0.00 +0.008 A BRANCH 29 35 ATOM 35 C LIG 1 7.273 -0.501 1.463 0.00 0.00 +0.059 C BRANCH 35 36 ATOM 36 C LIG 1 8.450 0.200 2.024 0.00 0.00 +0.244 C BRANCH 36 37 ATOM 37 C LIG 1 8.181 1.640 2.577 0.00 0.00 +0.385 C ATOM 38 O LIG 1 9.083 2.096 3.344 0.00 0.00 -0.243 OA ATOM 39 O LIG 1 7.125 2.215 2.177 0.00 0.00 -0.243 OA ENDBRANCH 36 37 BRANCH 36 40 ATOM 40 O LIG 1 9.131 -0.636 2.986 0.00 0.00 -0.351 OA BRANCH 40 42 ATOM 41 C LIG 1 7.609 -1.123 5.378 0.00 0.00 +0.035 C ATOM 42 C LIG 1 8.411 -0.811 4.094 0.00 0.00 +0.142 C ENDBRANCH 40 42 ENDBRANCH 36 40 ENDBRANCH 35 36 ENDBRANCH 29 35 ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 12