REMARK Name = BDB000272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.672 2.364 1.653 0.00 0.00 -0.321 N ATOM 2 C LIG 1 -1.617 2.588 0.505 0.00 0.00 +0.125 C ATOM 3 C LIG 1 -2.844 3.437 0.969 0.00 0.00 +0.106 C ATOM 4 N LIG 1 -2.542 4.290 2.141 0.00 0.00 -0.313 NA ATOM 5 H LIG 1 -1.653 4.748 1.925 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -2.248 3.390 3.285 0.00 0.00 +0.100 C ATOM 7 C LIG 1 -1.330 2.176 2.958 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 2.861 0.258 0.701 0.00 0.00 +0.121 A ATOM 9 C LIG 1 2.561 1.452 0.057 0.00 0.00 +0.047 A ATOM 10 C LIG 1 1.395 2.143 0.396 0.00 0.00 +0.027 A ATOM 11 C LIG 1 0.499 1.652 1.365 0.00 0.00 +0.030 A ATOM 12 C LIG 1 0.825 0.436 1.987 0.00 0.00 +0.027 A ATOM 13 C LIG 1 1.988 -0.266 1.648 0.00 0.00 +0.047 A BRANCH 8 14 ATOM 14 O LIG 1 3.972 -0.456 0.366 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 5.153 0.165 0.894 0.00 0.00 +0.231 C BRANCH 15 16 ATOM 16 C LIG 1 6.369 -0.663 0.480 0.00 0.00 +0.069 C BRANCH 16 17 ATOM 17 C LIG 1 6.592 -0.659 -1.034 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 O LIG 1 6.813 0.658 -1.542 0.00 0.00 -0.375 OA BRANCH 18 19 ATOM 19 C LIG 1 8.159 1.119 -1.382 0.00 0.00 +0.198 C BRANCH 19 21 ATOM 20 C LIG 1 10.281 -0.138 -2.034 0.00 0.00 +0.125 A ATOM 21 C LIG 1 9.091 0.511 -2.408 0.00 0.00 +0.020 A ATOM 22 C LIG 1 8.754 0.607 -3.773 0.00 0.00 +0.009 A ATOM 23 C LIG 1 9.582 0.062 -4.752 0.00 0.00 +0.001 A ATOM 24 C LIG 1 10.761 -0.574 -4.378 0.00 0.00 +0.004 A ATOM 25 C LIG 1 11.111 -0.671 -3.027 0.00 0.00 +0.046 A BRANCH 20 27 ATOM 26 C LIG 1 11.697 -0.919 -0.275 0.00 0.00 +0.277 C ATOM 27 O LIG 1 10.539 -0.202 -0.689 0.00 0.00 -0.495 OA ENDBRANCH 20 27 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 1 11 BRANCH 2 28 ATOM 28 C LIG 1 -2.083 1.274 -0.175 0.00 0.00 +0.252 C BRANCH 28 29 ATOM 29 O LIG 1 -2.967 0.553 0.693 0.00 0.00 -0.490 OA BRANCH 29 30 ATOM 30 C LIG 1 -3.479 -0.616 0.200 0.00 0.00 +0.122 A ATOM 31 C LIG 1 -4.787 -0.914 0.605 0.00 0.00 +0.069 A ATOM 32 C LIG 1 -5.444 -2.093 0.214 0.00 0.00 +0.036 A ATOM 33 N LIG 1 -6.753 -2.384 0.603 0.00 0.00 -0.328 N ATOM 34 C LIG 1 -7.403 -3.574 0.044 0.00 0.00 +0.105 C ATOM 35 C LIG 1 -6.422 -4.733 -0.055 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -5.282 -4.328 -0.979 0.00 0.00 +0.038 C ATOM 37 C LIG 1 -4.689 -3.009 -0.559 0.00 0.00 -0.026 A ATOM 38 C LIG 1 -3.378 -2.711 -0.970 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -2.772 -1.515 -0.593 0.00 0.00 +0.046 A BRANCH 33 40 ATOM 40 C LIG 1 -7.667 -1.340 1.097 0.00 0.00 +0.124 C BRANCH 40 41 ATOM 41 C LIG 1 -8.118 -0.381 -0.023 0.00 0.00 +0.123 C BRANCH 41 42 ATOM 42 N LIG 1 -8.863 0.775 0.454 0.00 0.00 -0.314 N ATOM 43 H LIG 1 -8.546 1.690 0.156 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 -10.124 0.655 0.991 0.00 0.00 +0.210 C ATOM 45 O LIG 1 -10.668 -0.416 1.228 0.00 0.00 -0.276 OA ATOM 46 C LIG 1 -10.764 1.980 1.310 0.00 0.00 +0.109 C ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 33 40 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 15