REMARK Name = BDB045156 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.500 0.310 0.289 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.725 -0.402 -0.625 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -0.435 0.169 -1.162 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -0.837 1.458 -0.790 0.00 0.00 -0.047 A ATOM 5 C LIG 1 -0.058 2.168 0.128 0.00 0.00 +0.007 A ATOM 6 C LIG 1 1.101 1.596 0.659 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.655 -0.114 0.881 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 3.128 -1.439 0.621 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 3.963 -1.505 -0.658 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 4.900 1.724 -0.909 0.00 0.00 +0.088 C ATOM 11 C LIG 1 5.634 0.480 -0.622 0.00 0.00 +0.126 A ATOM 12 C LIG 1 5.290 -0.850 -0.507 0.00 0.00 +0.086 A ATOM 13 N LIG 1 6.412 -1.591 -0.208 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 7.385 -0.699 -0.148 0.00 0.00 +0.228 A ATOM 15 O LIG 1 6.976 0.587 -0.391 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 8.803 -0.899 0.137 0.00 0.00 +0.037 A ATOM 17 C LIG 1 9.714 0.169 0.167 0.00 0.00 +0.013 A ATOM 18 C LIG 1 11.066 -0.053 0.442 0.00 0.00 +0.001 A ATOM 19 C LIG 1 11.526 -1.344 0.691 0.00 0.00 +0.000 A ATOM 20 C LIG 1 10.636 -2.415 0.665 0.00 0.00 +0.001 A ATOM 21 C LIG 1 9.284 -2.193 0.390 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 -2.102 2.061 -1.349 0.00 0.00 +0.041 C BRANCH 22 23 ATOM 23 C LIG 1 -3.290 1.916 -0.394 0.00 0.00 +0.026 C ATOM 24 C LIG 1 -4.570 2.665 -0.812 0.00 0.00 +0.120 C ATOM 25 C LIG 1 -5.668 1.950 -0.025 0.00 0.00 +0.126 C ATOM 26 N LIG 1 -5.148 0.615 0.216 0.00 0.00 -0.266 N ATOM 27 C LIG 1 -5.874 -0.453 0.692 0.00 0.00 +0.408 C ATOM 28 O LIG 1 -5.406 -1.580 0.810 0.00 0.00 -0.226 OA ATOM 29 C LIG 1 -3.775 0.475 -0.222 0.00 0.00 +0.115 C BRANCH 24 30 ATOM 30 C LIG 1 -4.858 2.593 -2.292 0.00 0.00 +0.310 C ATOM 31 O LIG 1 -5.431 1.704 -2.896 0.00 0.00 -0.251 OA BRANCH 30 32 ATOM 32 O LIG 1 -4.367 3.659 -2.955 0.00 0.00 -0.480 OA ATOM 33 H LIG 1 -4.608 3.496 -3.892 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 24 30 BRANCH 27 34 ATOM 34 O LIG 1 -7.173 -0.081 1.020 0.00 0.00 -0.411 OA BRANCH 34 35 ATOM 35 C LIG 1 -7.964 -1.134 1.484 0.00 0.00 +0.133 A ATOM 36 C LIG 1 -8.617 -1.960 0.570 0.00 0.00 +0.046 A ATOM 37 C LIG 1 -9.446 -2.975 1.045 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -9.624 -3.147 2.420 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -8.977 -2.301 3.325 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -8.146 -1.284 2.857 0.00 0.00 +0.046 A ENDBRANCH 34 35 ENDBRANCH 27 34 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 11