REMARK Name = BDB047132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.271 -1.092 -0.274 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.088 -1.147 1.072 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -1.255 -0.515 1.514 0.00 0.00 +0.008 A ATOM 4 C LIG 1 -2.083 0.176 0.617 0.00 0.00 -0.033 A ATOM 5 C LIG 1 -1.714 0.231 -0.732 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -0.548 -0.401 -1.170 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.378 -1.663 -0.837 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 2.266 -2.368 0.036 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 3.442 -2.898 -0.783 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 3.449 -0.565 -3.220 0.00 0.00 +0.088 C ATOM 11 C LIG 1 4.389 -0.895 -2.136 0.00 0.00 +0.126 A ATOM 12 C LIG 1 4.421 -1.831 -1.124 0.00 0.00 +0.086 A ATOM 13 N LIG 1 5.565 -1.661 -0.377 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 6.181 -0.643 -0.951 0.00 0.00 +0.228 A ATOM 15 O LIG 1 5.514 -0.127 -2.032 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 7.448 -0.009 -0.593 0.00 0.00 +0.037 A ATOM 17 C LIG 1 7.963 1.081 -1.310 0.00 0.00 +0.013 A ATOM 18 C LIG 1 9.178 1.668 -0.944 0.00 0.00 +0.001 A ATOM 19 C LIG 1 9.893 1.171 0.144 0.00 0.00 +0.000 A ATOM 20 C LIG 1 9.396 0.089 0.867 0.00 0.00 +0.001 A ATOM 21 C LIG 1 8.181 -0.496 0.500 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 -3.346 0.857 1.102 0.00 0.00 +0.120 C BRANCH 22 23 ATOM 23 N LIG 1 -4.316 -0.104 1.657 0.00 0.00 -0.284 NA BRANCH 23 24 ATOM 24 C LIG 1 -5.293 0.566 2.553 0.00 0.00 +0.120 C BRANCH 24 25 ATOM 25 C LIG 1 -6.217 1.593 1.933 0.00 0.00 -0.033 A ATOM 26 C LIG 1 -5.832 2.938 1.829 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -6.689 3.881 1.256 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.942 3.493 0.788 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -8.343 2.163 0.897 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -7.489 1.220 1.469 0.00 0.00 +0.005 A ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 C LIG 1 -4.974 -0.879 0.568 0.00 0.00 +0.206 C BRANCH 31 32 ATOM 32 C LIG 1 -5.612 -2.140 1.144 0.00 0.00 +0.319 C ATOM 33 O LIG 1 -6.582 -2.712 0.672 0.00 0.00 -0.250 OA BRANCH 32 34 ATOM 34 O LIG 1 -4.942 -2.589 2.238 0.00 0.00 -0.480 OA ATOM 35 H LIG 1 -4.228 -1.935 2.421 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 23 31 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 12