REMARK Name = BDB054195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.226 0.018 1.253 0.00 0.00 +0.162 C ATOM 2 C LIG 1 -0.840 0.863 1.986 0.00 0.00 +0.020 C ATOM 3 C LIG 1 -0.960 0.547 3.484 0.00 0.00 +0.007 C ATOM 4 C LIG 1 0.363 0.520 4.253 0.00 0.00 +0.023 C ATOM 5 C LIG 1 1.405 1.548 3.780 0.00 0.00 +0.077 C ATOM 6 C LIG 1 2.613 1.572 4.751 0.00 0.00 +0.025 C ATOM 7 C LIG 1 3.814 1.147 3.914 0.00 0.00 +0.034 C ATOM 8 C LIG 1 3.418 1.655 2.542 0.00 0.00 +0.162 C ATOM 9 N LIG 1 1.985 1.331 2.432 0.00 0.00 -0.285 N ATOM 10 C LIG 1 1.653 0.096 1.860 0.00 0.00 +0.237 C ATOM 11 O LIG 1 2.453 -0.833 1.760 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -0.586 -1.914 -0.060 0.00 0.00 +0.231 C ATOM 13 N LIG 1 -0.115 -1.396 1.135 0.00 0.00 -0.302 N ATOM 14 H LIG 1 0.420 -2.026 1.725 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -0.960 -1.190 -0.983 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -0.698 -3.463 -0.094 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 -1.471 -3.912 -1.278 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 -2.243 -3.248 -1.397 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -0.730 -3.947 -2.529 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 1.857 -3.696 -0.570 0.00 0.00 +0.006 C ATOM 21 C LIG 1 0.628 -4.200 0.177 0.00 0.00 +0.025 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 4.402 1.328 1.399 0.00 0.00 +0.234 C ATOM 23 N LIG 1 3.860 1.481 0.141 0.00 0.00 -0.303 N ATOM 24 H LIG 1 2.857 1.568 0.079 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 5.591 1.112 1.621 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 4.573 1.343 -1.122 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 4.936 -0.076 -1.554 0.00 0.00 -0.023 A ATOM 28 C LIG 1 4.989 -1.169 -0.678 0.00 0.00 +0.006 A ATOM 29 C LIG 1 5.333 -2.445 -1.136 0.00 0.00 +0.000 A ATOM 30 C LIG 1 5.624 -2.654 -2.481 0.00 0.00 +0.000 A ATOM 31 C LIG 1 5.577 -1.586 -3.371 0.00 0.00 +0.000 A ATOM 32 C LIG 1 5.238 -0.311 -2.912 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 5.671 2.387 -1.284 0.00 0.00 -0.023 A ATOM 34 C LIG 1 7.000 2.128 -0.913 0.00 0.00 +0.006 A ATOM 35 C LIG 1 7.990 3.101 -1.066 0.00 0.00 +0.000 A ATOM 36 C LIG 1 7.665 4.352 -1.588 0.00 0.00 +0.000 A ATOM 37 C LIG 1 6.350 4.631 -1.952 0.00 0.00 +0.000 A ATOM 38 C LIG 1 5.359 3.659 -1.798 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 -2.213 0.891 1.266 0.00 0.00 +0.021 C BRANCH 39 40 ATOM 40 C LIG 1 -3.187 -0.247 1.603 0.00 0.00 +0.081 C BRANCH 40 41 ATOM 41 N LIG 1 -4.297 -0.358 0.657 0.00 0.00 -0.312 NA ATOM 42 H LIG 1 -3.929 -0.407 -0.295 0.00 0.00 +0.122 HD BRANCH 41 43 ATOM 43 C LIG 1 -5.244 0.751 0.743 0.00 0.00 +0.116 C BRANCH 43 44 ATOM 44 C LIG 1 -6.418 0.554 -0.192 0.00 0.00 -0.034 A ATOM 45 C LIG 1 -7.151 -0.643 -0.185 0.00 0.00 +0.006 A ATOM 46 C LIG 1 -8.252 -0.812 -1.029 0.00 0.00 +0.015 A ATOM 47 C LIG 1 -8.649 0.221 -1.887 0.00 0.00 +0.059 A ATOM 48 C LIG 1 -7.928 1.422 -1.894 0.00 0.00 +0.015 A ATOM 49 C LIG 1 -6.824 1.587 -1.051 0.00 0.00 +0.006 A BRANCH 47 50 ATOM 50 C LIG 1 -9.827 -0.011 -2.766 0.00 0.00 +0.339 C ATOM 51 O LIG 1 -10.381 -1.093 -2.881 0.00 0.00 -0.245 OA BRANCH 50 52 ATOM 52 O LIG 1 -10.188 1.136 -3.395 0.00 0.00 -0.464 OA ATOM 53 C LIG 1 -11.319 0.991 -4.255 0.00 0.00 +0.280 C ENDBRANCH 50 52 ENDBRANCH 47 50 ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 15