REMARK Name = BDB021454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.236 -3.452 1.241 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.134 -2.563 0.390 0.00 0.00 +0.250 C ATOM 3 N LIG 1 -1.285 -2.002 -0.152 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -1.288 -0.907 -1.109 0.00 0.00 +0.149 C ATOM 5 C LIG 1 -0.400 -1.242 -2.289 0.00 0.00 +0.248 C ATOM 6 O LIG 1 0.913 -0.759 -2.072 0.00 0.00 -0.490 OA ATOM 7 C LIG 1 1.649 -1.312 -1.065 0.00 0.00 +0.133 A ATOM 8 C LIG 1 3.009 -0.961 -1.202 0.00 0.00 +0.051 A ATOM 9 C LIG 1 3.993 -1.397 -0.306 0.00 0.00 -0.030 A ATOM 10 C LIG 1 3.601 -2.204 0.756 0.00 0.00 +0.006 A ATOM 11 C LIG 1 2.255 -2.547 0.910 0.00 0.00 +0.017 A ATOM 12 C LIG 1 1.248 -2.107 0.015 0.00 0.00 +0.078 A ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 -2.578 -2.404 0.411 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 -2.901 -1.779 1.783 0.00 0.00 +0.146 C BRANCH 14 15 ATOM 15 O LIG 1 -4.064 -2.403 2.349 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -3.831 -3.337 2.496 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.089 -0.242 1.756 0.00 0.00 +0.117 C BRANCH 17 18 ATOM 18 N LIG 1 -3.958 0.307 0.690 0.00 0.00 -0.295 NA ATOM 19 C LIG 1 -5.359 -0.140 0.855 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -6.336 0.555 -0.074 0.00 0.00 -0.030 A ATOM 21 C LIG 1 -6.008 1.772 -0.697 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -6.940 2.402 -1.533 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -8.201 1.841 -1.729 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -8.539 0.646 -1.098 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.635 2.361 -0.510 0.00 0.00 +0.051 C ATOM 26 C LIG 1 -7.612 0.007 -0.273 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -3.911 1.779 0.710 0.00 0.00 +0.089 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 9 28 ATOM 28 C LIG 1 5.441 -1.007 -0.500 0.00 0.00 +0.119 C BRANCH 28 29 ATOM 29 N LIG 1 5.669 0.447 -0.438 0.00 0.00 -0.298 NA ATOM 30 C LIG 1 5.325 1.000 0.883 0.00 0.00 +0.087 C ATOM 31 C LIG 1 5.984 2.355 1.120 0.00 0.00 +0.046 C ATOM 32 C LIG 1 7.505 2.212 1.138 0.00 0.00 +0.117 C ATOM 33 C LIG 1 8.006 1.087 0.231 0.00 0.00 +0.046 C ATOM 34 C LIG 1 7.018 0.808 -0.899 0.00 0.00 +0.087 C BRANCH 32 35 ATOM 35 O LIG 1 8.104 3.452 0.763 0.00 0.00 -0.392 OA ATOM 36 H LIG 1 7.784 3.682 -0.126 0.00 0.00 +0.210 HD ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 8