REMARK Name = BDB054255 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.478 -1.475 2.644 0.00 0.00 +0.135 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 0.127 -1.518 4.031 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 0.270 -0.619 4.379 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 2.030 -1.606 2.467 0.00 0.00 +0.102 C BRANCH 4 5 ATOM 5 N LIG 1 2.427 -1.358 1.082 0.00 0.00 -0.308 N ATOM 6 H LIG 1 2.626 -2.175 0.504 0.00 0.00 +0.149 HD ATOM 7 C LIG 1 2.305 -0.141 0.448 0.00 0.00 +0.234 C ATOM 8 O LIG 1 1.928 0.885 1.017 0.00 0.00 -0.274 OA BRANCH 7 9 ATOM 9 C LIG 1 2.722 -0.134 -1.042 0.00 0.00 +0.169 C BRANCH 9 10 ATOM 10 N LIG 1 2.915 1.276 -1.391 0.00 0.00 -0.303 N ATOM 11 H LIG 1 2.643 1.951 -0.680 0.00 0.00 +0.149 HD ATOM 12 C LIG 1 3.682 1.669 -2.460 0.00 0.00 +0.218 C ATOM 13 O LIG 1 4.171 0.873 -3.258 0.00 0.00 -0.275 OA BRANCH 12 14 ATOM 14 C LIG 1 3.867 3.170 -2.578 0.00 0.00 +0.130 C BRANCH 14 15 ATOM 15 C LIG 1 5.105 3.653 -1.865 0.00 0.00 -0.039 A ATOM 16 C LIG 1 5.018 4.252 -0.601 0.00 0.00 +0.004 A ATOM 17 C LIG 1 6.171 4.684 0.056 0.00 0.00 +0.000 A ATOM 18 C LIG 1 7.420 4.517 -0.540 0.00 0.00 +0.000 A ATOM 19 C LIG 1 7.519 3.915 -1.792 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.368 3.482 -2.452 0.00 0.00 +0.004 A ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 9 10 BRANCH 9 21 ATOM 21 C LIG 1 1.663 -0.779 -1.933 0.00 0.00 +0.152 C BRANCH 21 22 ATOM 22 C LIG 1 1.807 -2.271 -1.945 0.00 0.00 +0.307 C ATOM 23 O LIG 1 2.396 -2.956 -1.123 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 1.168 -2.845 -2.982 0.00 0.00 -0.481 OA ATOM 25 H LIG 1 1.331 -3.806 -2.886 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 9 21 ENDBRANCH 7 9 ENDBRANCH 4 5 BRANCH 4 26 ATOM 26 C LIG 1 2.831 -0.756 3.485 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 4.368 -0.934 3.520 0.00 0.00 -0.015 C ATOM 28 C LIG 1 4.792 -2.395 3.668 0.00 0.00 +0.007 C ATOM 29 C LIG 1 5.096 -0.284 2.344 0.00 0.00 +0.007 C ENDBRANCH 26 27 ENDBRANCH 4 26 ENDBRANCH 1 4 BRANCH 1 30 ATOM 30 C LIG 1 -0.246 -2.644 1.947 0.00 0.00 +0.046 C BRANCH 30 31 ATOM 31 C LIG 1 -1.760 -2.493 1.642 0.00 0.00 +0.080 C BRANCH 31 34 ATOM 32 N LIG 1 -3.097 -1.828 -0.288 0.00 0.00 -0.303 N ATOM 33 H LIG 1 -3.737 -2.557 0.008 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -1.960 -1.573 0.436 0.00 0.00 +0.217 C ATOM 35 O LIG 1 -1.168 -0.683 0.140 0.00 0.00 -0.275 OA BRANCH 32 36 ATOM 36 C LIG 1 -3.583 -0.938 -1.362 0.00 0.00 +0.162 C BRANCH 36 37 ATOM 37 C LIG 1 -4.994 -0.578 -0.835 0.00 0.00 +0.241 C ATOM 38 N LIG 1 -5.230 0.678 -0.275 0.00 0.00 -0.258 N ATOM 39 C LIG 1 -6.387 0.829 0.597 0.00 0.00 +0.140 C ATOM 40 O LIG 1 -5.832 -1.490 -0.741 0.00 0.00 -0.273 OA BRANCH 38 41 ATOM 41 C LIG 1 -4.522 1.855 -0.650 0.00 0.00 +0.127 A ATOM 42 N LIG 1 -3.880 1.866 -1.838 0.00 0.00 -0.240 NA ATOM 43 C LIG 1 -3.225 2.990 -2.211 0.00 0.00 +0.113 A ATOM 44 C LIG 1 -3.178 4.139 -1.449 0.00 0.00 +0.020 A ATOM 45 C LIG 1 -3.855 4.138 -0.240 0.00 0.00 +0.005 A ATOM 46 C LIG 1 -4.539 2.990 0.162 0.00 0.00 +0.044 A ENDBRANCH 38 41 ENDBRANCH 36 37 BRANCH 36 47 ATOM 47 C LIG 1 -3.613 -1.702 -2.711 0.00 0.00 +0.015 C ATOM 48 C LIG 1 -2.211 -2.248 -3.043 0.00 0.00 +0.010 C BRANCH 47 50 ATOM 49 C LIG 1 -5.567 -0.535 -3.943 0.00 0.00 +0.004 C ATOM 50 C LIG 1 -4.077 -0.840 -3.907 0.00 0.00 +0.002 C ENDBRANCH 47 50 ENDBRANCH 36 47 ENDBRANCH 32 36 ENDBRANCH 31 34 BRANCH 31 51 ATOM 51 C LIG 1 -2.654 -2.125 2.860 0.00 0.00 -0.005 C ATOM 52 C LIG 1 -4.041 -2.781 2.769 0.00 0.00 +0.008 C ATOM 53 C LIG 1 -2.844 -0.620 3.086 0.00 0.00 +0.008 C ENDBRANCH 31 51 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 21