REMARK Name = BDB045173 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.002 0.880 -0.698 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.553 1.714 0.323 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -0.667 1.454 0.959 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -1.460 0.360 0.586 0.00 0.00 -0.042 A ATOM 5 C LIG 1 -0.999 -0.471 -0.444 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.219 -0.210 -1.077 0.00 0.00 +0.046 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.775 0.111 1.295 0.00 0.00 +0.052 C ATOM 8 C LIG 1 -2.921 -1.282 1.944 0.00 0.00 +0.124 C ATOM 9 C LIG 1 -4.435 -1.453 2.045 0.00 0.00 +0.126 C ATOM 10 N LIG 1 -4.979 -0.670 0.956 0.00 0.00 -0.266 N ATOM 11 C LIG 1 -6.298 -0.759 0.574 0.00 0.00 +0.408 C ATOM 12 O LIG 1 -7.106 -1.492 1.134 0.00 0.00 -0.226 OA ATOM 13 C LIG 1 -3.982 0.187 0.349 0.00 0.00 +0.120 C BRANCH 8 14 ATOM 14 C LIG 1 -2.321 -1.432 3.316 0.00 0.00 +0.310 C ATOM 15 O LIG 1 -2.599 -2.315 4.112 0.00 0.00 -0.251 OA BRANCH 14 16 ATOM 16 O LIG 1 -1.386 -0.521 3.628 0.00 0.00 -0.480 OA ATOM 17 H LIG 1 -1.065 -0.794 4.514 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 8 14 BRANCH 11 18 ATOM 18 O LIG 1 -6.577 0.075 -0.503 0.00 0.00 -0.411 OA BRANCH 18 19 ATOM 19 C LIG 1 -7.893 0.030 -0.978 0.00 0.00 +0.133 A ATOM 20 C LIG 1 -8.662 1.188 -0.872 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -9.958 1.194 -1.386 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -10.467 0.054 -2.011 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -9.680 -1.095 -2.129 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -8.383 -1.107 -1.618 0.00 0.00 +0.046 A ENDBRANCH 18 19 ENDBRANCH 11 18 ENDBRANCH 4 7 BRANCH 1 25 ATOM 25 O LIG 1 2.168 1.018 -1.398 0.00 0.00 -0.492 OA BRANCH 25 26 ATOM 26 C LIG 1 3.032 2.095 -1.023 0.00 0.00 +0.235 C BRANCH 26 27 ATOM 27 C LIG 1 4.289 2.041 -1.890 0.00 0.00 +0.100 C BRANCH 27 30 ATOM 28 C LIG 1 4.334 -1.283 -2.471 0.00 0.00 +0.088 C ATOM 29 C LIG 1 5.217 -0.377 -1.717 0.00 0.00 +0.126 A ATOM 30 C LIG 1 5.232 0.976 -1.454 0.00 0.00 +0.086 A ATOM 31 N LIG 1 6.316 1.277 -0.659 0.00 0.00 -0.214 NA ATOM 32 C LIG 1 6.914 0.115 -0.468 0.00 0.00 +0.228 A ATOM 33 O LIG 1 6.292 -0.938 -1.087 0.00 0.00 -0.440 OA BRANCH 32 34 ATOM 34 C LIG 1 8.120 -0.188 0.298 0.00 0.00 +0.037 A ATOM 35 C LIG 1 8.807 0.850 0.947 0.00 0.00 +0.013 A ATOM 36 C LIG 1 9.964 0.591 1.688 0.00 0.00 +0.001 A ATOM 37 C LIG 1 10.448 -0.711 1.789 0.00 0.00 +0.000 A ATOM 38 C LIG 1 9.779 -1.753 1.151 0.00 0.00 +0.001 A ATOM 39 C LIG 1 8.622 -1.493 0.411 0.00 0.00 +0.013 A ENDBRANCH 32 34 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 10