REMARK Name = BDB002396 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.201 0.041 -0.738 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.370 0.836 -1.492 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -0.889 1.321 -0.941 0.00 0.00 +0.162 C ATOM 4 C LIG 1 -1.240 2.526 -1.816 0.00 0.00 +0.033 C ATOM 5 C LIG 1 -0.623 2.163 -3.165 0.00 0.00 +0.021 C ATOM 6 C LIG 1 0.661 1.444 -2.779 0.00 0.00 +0.109 C ATOM 7 O LIG 1 0.925 -0.249 0.432 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.996 0.240 -1.032 0.00 0.00 +0.238 C ATOM 9 N LIG 1 -3.067 0.521 -0.191 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -2.933 1.298 0.436 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 -1.914 -0.700 -1.819 0.00 0.00 -0.273 OA BRANCH 9 12 ATOM 12 C LIG 1 -4.290 -0.189 -0.051 0.00 0.00 +0.041 A ATOM 13 C LIG 1 -5.245 0.242 0.930 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -6.468 -0.474 1.046 0.00 0.00 -0.016 A ATOM 15 C LIG 1 -7.435 -0.091 1.990 0.00 0.00 +0.008 A ATOM 16 C LIG 1 -7.227 0.994 2.836 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -6.044 1.711 2.749 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -6.721 -1.573 0.217 0.00 0.00 +0.008 A ATOM 19 C LIG 1 -5.789 -1.980 -0.727 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -5.071 1.343 1.814 0.00 0.00 +0.010 A ATOM 21 C LIG 1 -4.586 -1.293 -0.860 0.00 0.00 +0.024 A ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 22 ATOM 22 C LIG 1 2.467 -0.530 -1.418 0.00 0.00 +0.162 C BRANCH 22 24 ATOM 23 C LIG 1 4.327 0.156 0.042 0.00 0.00 +0.231 C ATOM 24 N LIG 1 3.436 -0.818 -0.360 0.00 0.00 -0.302 N ATOM 25 H LIG 1 3.086 -1.426 0.372 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 4.526 1.188 -0.597 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 5.080 -0.166 1.358 0.00 0.00 +0.140 C BRANCH 27 29 ATOM 28 C LIG 1 3.600 1.353 2.820 0.00 0.00 +0.009 C ATOM 29 C LIG 1 4.148 -0.060 2.590 0.00 0.00 +0.009 C ATOM 30 C LIG 1 4.847 -0.557 3.860 0.00 0.00 +0.009 C ENDBRANCH 27 29 BRANCH 27 31 ATOM 31 N LIG 1 6.272 0.704 1.468 0.00 0.00 -0.320 NA ATOM 32 H LIG 1 6.838 0.560 0.628 0.00 0.00 +0.119 HD ATOM 33 H LIG 1 5.952 1.671 1.367 0.00 0.00 +0.119 HD ENDBRANCH 27 31 ENDBRANCH 23 27 ENDBRANCH 22 24 BRANCH 22 34 ATOM 34 C LIG 1 2.127 -1.780 -2.263 0.00 0.00 +0.012 C ATOM 35 C LIG 1 3.329 -2.201 -3.113 0.00 0.00 +0.009 C ATOM 36 C LIG 1 1.636 -2.971 -1.433 0.00 0.00 +0.009 C ENDBRANCH 22 34 ENDBRANCH 1 22 TORSDOF 8