REMARK Name = BDB058000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.141 2.181 0.690 0.00 0.00 +0.094 A ATOM 2 C LIG 1 -0.134 1.658 0.527 0.00 0.00 +0.097 A ATOM 3 N LIG 1 -1.007 2.744 0.630 0.00 0.00 -0.229 N ATOM 4 N LIG 1 -0.346 3.875 1.014 0.00 0.00 -0.157 NA ATOM 5 C LIG 1 0.953 3.527 1.082 0.00 0.00 +0.191 A ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -0.497 0.262 0.295 0.00 0.00 +0.003 A ATOM 7 C LIG 1 -1.142 -0.476 1.295 0.00 0.00 +0.013 A ATOM 8 C LIG 1 -1.466 -1.822 1.087 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -1.140 -2.443 -0.118 0.00 0.00 +0.121 A ATOM 10 C LIG 1 -0.484 -1.710 -1.110 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -0.160 -0.367 -0.908 0.00 0.00 +0.013 A BRANCH 9 12 ATOM 12 O LIG 1 -1.396 -3.744 -0.451 0.00 0.00 -0.487 OA BRANCH 12 13 ATOM 13 C LIG 1 -2.099 -4.538 0.505 0.00 0.00 +0.264 C BRANCH 13 14 ATOM 14 C LIG 1 -2.271 -5.933 -0.047 0.00 0.00 -0.010 A ATOM 15 C LIG 1 -3.538 -6.529 -0.104 0.00 0.00 +0.007 A ATOM 16 C LIG 1 -3.688 -7.829 -0.593 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -2.575 -8.546 -1.026 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -1.309 -7.966 -0.970 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -1.157 -6.668 -0.481 0.00 0.00 +0.007 A ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 2 6 BRANCH 3 20 ATOM 20 C LIG 1 -2.420 2.835 0.400 0.00 0.00 +0.066 A ATOM 21 C LIG 1 -3.110 3.971 0.866 0.00 0.00 +0.031 A ATOM 22 C LIG 1 -4.487 4.106 0.668 0.00 0.00 +0.048 A ATOM 23 C LIG 1 -5.188 3.120 -0.024 0.00 0.00 +0.129 A ATOM 24 C LIG 1 -4.519 1.990 -0.487 0.00 0.00 +0.048 A ATOM 25 C LIG 1 -3.140 1.851 -0.289 0.00 0.00 +0.031 A BRANCH 23 26 ATOM 26 O LIG 1 -6.548 3.169 -0.227 0.00 0.00 -0.456 OA BRANCH 26 27 ATOM 27 C LIG 1 -7.080 4.361 -0.662 0.00 0.00 +0.128 A ATOM 28 C LIG 1 -8.230 4.816 -0.015 0.00 0.00 +0.046 A ATOM 29 C LIG 1 -8.838 6.001 -0.431 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -8.304 6.720 -1.501 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -7.168 6.252 -2.162 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -6.558 5.066 -1.749 0.00 0.00 +0.046 A ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 3 20 BRANCH 1 34 ATOM 33 C LIG 1 3.459 1.984 0.017 0.00 0.00 +0.248 C ATOM 34 N LIG 1 2.304 1.435 0.547 0.00 0.00 -0.278 N ATOM 35 H LIG 1 2.203 0.429 0.488 0.00 0.00 +0.155 HD ATOM 36 O LIG 1 3.528 3.096 -0.497 0.00 0.00 -0.270 OA BRANCH 33 40 ATOM 37 C LIG 1 6.875 -0.623 -0.162 0.00 0.00 +0.121 A ATOM 38 C LIG 1 6.703 0.407 -1.092 0.00 0.00 +0.046 A ATOM 39 C LIG 1 5.594 1.254 -1.024 0.00 0.00 +0.016 A ATOM 40 C LIG 1 4.636 1.072 -0.024 0.00 0.00 +0.037 A ATOM 41 C LIG 1 4.814 0.056 0.922 0.00 0.00 +0.016 A ATOM 42 C LIG 1 5.930 -0.789 0.851 0.00 0.00 +0.046 A BRANCH 37 43 ATOM 43 O LIG 1 8.004 -1.368 -0.351 0.00 0.00 -0.489 OA BRANCH 43 45 ATOM 44 C LIG 1 8.994 -2.082 1.741 0.00 0.00 +0.051 C ATOM 45 C LIG 1 8.246 -2.506 0.481 0.00 0.00 +0.167 C ATOM 46 C LIG 1 9.104 -3.470 -0.335 0.00 0.00 +0.051 C ENDBRANCH 43 45 ENDBRANCH 37 43 ENDBRANCH 33 40 ENDBRANCH 1 34 BRANCH 5 47 ATOM 47 C LIG 1 1.911 4.503 1.621 0.00 0.00 +0.359 C ATOM 48 O LIG 1 3.011 4.239 2.088 0.00 0.00 -0.243 OA BRANCH 47 49 ATOM 49 O LIG 1 1.390 5.765 1.656 0.00 0.00 -0.476 OA ATOM 50 H LIG 1 0.471 5.691 1.309 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 5 47 TORSDOF 13