REMARK Name = BDB057995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.834 -0.762 0.256 0.00 0.00 +0.097 A ATOM 2 N LIG 1 2.005 -1.534 0.358 0.00 0.00 -0.229 N ATOM 3 N LIG 1 1.712 -2.872 0.397 0.00 0.00 -0.157 NA ATOM 4 C LIG 1 0.376 -2.935 0.415 0.00 0.00 +0.191 A ATOM 5 C LIG 1 -0.226 -1.662 0.281 0.00 0.00 +0.094 A ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 0.737 3.509 0.131 0.00 0.00 +0.121 A ATOM 7 C LIG 1 1.079 2.783 -1.010 0.00 0.00 +0.046 A ATOM 8 C LIG 1 1.110 1.383 -0.972 0.00 0.00 +0.013 A ATOM 9 C LIG 1 0.799 0.698 0.210 0.00 0.00 +0.003 A ATOM 10 C LIG 1 0.448 1.427 1.352 0.00 0.00 +0.013 A ATOM 11 C LIG 1 0.430 2.824 1.311 0.00 0.00 +0.046 A BRANCH 6 12 ATOM 12 O LIG 1 0.673 4.869 0.239 0.00 0.00 -0.492 OA BRANCH 12 14 ATOM 13 C LIG 1 -0.680 5.675 -1.615 0.00 0.00 +0.048 C ATOM 14 C LIG 1 0.688 5.656 -0.952 0.00 0.00 +0.225 C ENDBRANCH 12 14 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 2 15 ATOM 15 C LIG 1 3.394 -1.165 0.456 0.00 0.00 +0.066 A ATOM 16 C LIG 1 4.369 -2.179 0.357 0.00 0.00 +0.031 A ATOM 17 C LIG 1 5.734 -1.887 0.453 0.00 0.00 +0.048 A ATOM 18 C LIG 1 6.151 -0.571 0.635 0.00 0.00 +0.129 A ATOM 19 C LIG 1 5.200 0.438 0.766 0.00 0.00 +0.048 A ATOM 20 C LIG 1 3.832 0.145 0.676 0.00 0.00 +0.031 A BRANCH 18 21 ATOM 21 O LIG 1 7.468 -0.203 0.779 0.00 0.00 -0.456 OA BRANCH 21 22 ATOM 22 C LIG 1 8.394 -0.814 -0.035 0.00 0.00 +0.128 A ATOM 23 C LIG 1 9.534 -1.337 0.576 0.00 0.00 +0.046 A ATOM 24 C LIG 1 10.525 -1.938 -0.200 0.00 0.00 +0.004 A ATOM 25 C LIG 1 10.381 -2.001 -1.586 0.00 0.00 +0.000 A ATOM 26 C LIG 1 9.251 -1.457 -2.198 0.00 0.00 +0.004 A ATOM 27 C LIG 1 8.258 -0.854 -1.423 0.00 0.00 +0.046 A ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 2 15 BRANCH 5 28 ATOM 28 N LIG 1 -1.607 -1.472 0.242 0.00 0.00 -0.278 N ATOM 29 H LIG 1 -2.156 -2.314 0.414 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -2.294 -0.386 -0.258 0.00 0.00 +0.248 C ATOM 31 O LIG 1 -1.824 0.532 -0.917 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -3.771 -0.416 -0.033 0.00 0.00 +0.037 A ATOM 33 C LIG 1 -4.348 -1.082 1.054 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -5.739 -1.077 1.229 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -6.588 -0.403 0.335 0.00 0.00 -0.042 A ATOM 36 C LIG 1 -5.984 0.274 -0.744 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -4.597 0.275 -0.922 0.00 0.00 +0.013 A BRANCH 35 38 ATOM 38 C LIG 1 -8.119 -0.385 0.495 0.00 0.00 -0.013 C ATOM 39 C LIG 1 -8.623 1.072 0.591 0.00 0.00 +0.015 C ATOM 40 C LIG 1 -8.624 -1.126 1.754 0.00 0.00 +0.015 C ATOM 41 C LIG 1 -8.769 -1.068 -0.729 0.00 0.00 +0.015 C ENDBRANCH 35 38 ENDBRANCH 30 32 ENDBRANCH 5 28 BRANCH 4 42 ATOM 42 C LIG 1 -0.292 -4.231 0.537 0.00 0.00 +0.359 C ATOM 43 O LIG 1 -1.508 -4.367 0.588 0.00 0.00 -0.243 OA BRANCH 42 44 ATOM 44 O LIG 1 0.581 -5.271 0.600 0.00 0.00 -0.476 OA ATOM 45 H LIG 1 1.485 -4.881 0.548 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 4 42 TORSDOF 11