REMARK Name = BDB011795 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.292 -0.487 -1.386 0.00 0.00 +0.177 C ATOM 2 C LIG 1 1.898 0.951 -1.033 0.00 0.00 +0.242 C ATOM 3 O LIG 1 2.658 1.658 -0.367 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.668 1.409 -1.513 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.033 0.723 -2.553 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.365 -0.651 -2.481 0.00 0.00 +0.058 A ATOM 7 N LIG 1 -0.072 -1.452 -1.339 0.00 0.00 -0.267 N ATOM 8 C LIG 1 -0.966 -2.348 -0.736 0.00 0.00 +0.220 C ATOM 9 C LIG 1 -2.450 -2.223 -1.051 0.00 0.00 +0.098 C ATOM 10 C LIG 1 -3.299 -2.372 0.217 0.00 0.00 +0.028 C ATOM 11 C LIG 1 -4.755 -1.988 -0.054 0.00 0.00 +0.105 C ATOM 12 N LIG 1 -5.421 -1.327 1.056 0.00 0.00 -0.311 N ATOM 13 H LIG 1 -6.223 -1.796 1.462 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -5.164 -0.124 1.670 0.00 0.00 +0.244 C ATOM 15 C LIG 1 -4.000 0.699 1.271 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -3.148 1.158 2.279 0.00 0.00 +0.021 A ATOM 17 C LIG 1 -1.974 1.863 1.967 0.00 0.00 -0.017 A ATOM 18 C LIG 1 -1.612 2.090 0.615 0.00 0.00 -0.010 A ATOM 19 C LIG 1 -0.356 2.714 0.334 0.00 0.00 +0.020 A ATOM 20 C LIG 1 0.418 3.224 1.399 0.00 0.00 +0.125 A ATOM 21 C LIG 1 0.009 3.044 2.718 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -2.545 1.693 -0.373 0.00 0.00 +0.010 A ATOM 23 C LIG 1 -1.158 2.338 2.998 0.00 0.00 +0.012 A ATOM 24 C LIG 1 -3.733 1.030 -0.051 0.00 0.00 +0.013 A ATOM 25 O LIG 1 -5.868 0.244 2.606 0.00 0.00 -0.270 OA ATOM 26 O LIG 1 -0.581 -3.198 0.072 0.00 0.00 -0.275 OA ATOM 27 C LIG 1 -1.026 -1.252 -3.568 0.00 0.00 +0.025 A ATOM 28 C LIG 1 -1.393 -0.511 -4.691 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -1.095 0.843 -4.750 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -0.418 1.453 -3.693 0.00 0.00 +0.025 A ATOM 31 C LIG 1 0.212 2.749 -1.084 0.00 0.00 +0.153 C ATOM 32 C LIG 1 1.272 -1.431 -0.765 0.00 0.00 +0.145 C ENDROOT BRANCH 1 34 ATOM 33 C LIG 1 4.389 -1.012 0.077 0.00 0.00 +0.230 C ATOM 34 N LIG 1 3.711 -0.750 -1.072 0.00 0.00 -0.301 N ATOM 35 H LIG 1 4.362 -0.351 -1.740 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 5.618 -0.867 0.033 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 3.700 -1.505 1.368 0.00 0.00 +0.137 C ATOM 38 C LIG 1 3.217 -0.325 2.202 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 4.892 -3.610 1.662 0.00 0.00 +0.101 C ATOM 40 N LIG 1 4.669 -2.271 2.195 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 5.558 -1.760 2.154 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 1 34 BRANCH 20 42 ATOM 42 O LIG 1 1.532 3.952 1.069 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 2.629 3.844 1.972 0.00 0.00 +0.277 C ENDBRANCH 20 42 TORSDOF 4