REMARK Name = BDB043195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.138 1.285 2.617 0.00 0.00 +0.197 C ATOM 2 C LIG 1 -2.042 2.192 3.459 0.00 0.00 +0.237 C ATOM 3 O LIG 1 -1.563 2.878 4.368 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -3.394 2.242 3.296 0.00 0.00 -0.308 N ATOM 5 H LIG 1 -3.791 2.892 3.971 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 -4.298 1.901 2.172 0.00 0.00 +0.113 C ATOM 7 C LIG 1 -4.192 0.446 1.683 0.00 0.00 +0.243 C ATOM 8 C LIG 1 -5.194 0.102 0.586 0.00 0.00 +0.338 C ATOM 9 O LIG 1 -6.389 0.363 0.640 0.00 0.00 -0.248 OA ATOM 10 O LIG 1 -4.606 -0.505 -0.480 0.00 0.00 -0.458 OA ATOM 11 C LIG 1 -4.314 -1.907 -0.286 0.00 0.00 +0.190 C ATOM 12 C LIG 1 -2.941 -2.236 -0.903 0.00 0.00 +0.046 C ATOM 13 C LIG 1 -1.724 -1.639 -0.177 0.00 0.00 +0.015 C ATOM 14 C LIG 1 -1.526 -2.193 1.235 0.00 0.00 +0.121 C ATOM 15 C LIG 1 -0.151 -1.877 1.775 0.00 0.00 +0.307 C ATOM 16 O LIG 1 0.828 -2.507 1.379 0.00 0.00 -0.251 OA ATOM 17 O LIG 1 0.002 -0.914 2.706 0.00 0.00 -0.462 OA ATOM 18 C LIG 1 -1.018 -0.083 3.312 0.00 0.00 +0.263 C ENDROOT BRANCH 1 20 ATOM 19 C LIG 1 0.988 1.710 1.422 0.00 0.00 +0.234 C ATOM 20 N LIG 1 0.172 1.937 2.510 0.00 0.00 -0.300 N ATOM 21 H LIG 1 0.540 2.368 3.353 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 0.586 1.105 0.426 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 2.418 2.272 1.536 0.00 0.00 +0.166 C BRANCH 23 25 ATOM 24 C LIG 1 4.569 1.767 0.408 0.00 0.00 +0.401 C ATOM 25 N LIG 1 3.222 1.670 0.489 0.00 0.00 -0.270 N ATOM 26 H LIG 1 2.750 1.216 -0.287 0.00 0.00 +0.153 HD ATOM 27 O LIG 1 5.286 2.333 1.220 0.00 0.00 -0.226 OA BRANCH 24 28 ATOM 28 O LIG 1 4.984 1.170 -0.730 0.00 0.00 -0.448 OA BRANCH 28 29 ATOM 29 C LIG 1 6.391 1.256 -1.009 0.00 0.00 +0.262 C BRANCH 29 30 ATOM 30 C LIG 1 7.207 0.267 -0.178 0.00 0.00 +0.201 C BRANCH 30 31 ATOM 31 O LIG 1 6.832 -1.070 -0.528 0.00 0.00 -0.374 OA BRANCH 31 32 ATOM 32 C LIG 1 7.692 -2.063 0.034 0.00 0.00 +0.188 C BRANCH 32 33 ATOM 33 C LIG 1 8.948 -2.287 -0.818 0.00 0.00 +0.188 C BRANCH 33 34 ATOM 34 O LIG 1 8.691 -2.580 -2.193 0.00 0.00 -0.375 OA BRANCH 34 35 ATOM 35 C LIG 1 7.887 -3.732 -2.469 0.00 0.00 +0.188 C BRANCH 35 36 ATOM 36 C LIG 1 8.492 -5.059 -2.002 0.00 0.00 +0.187 C BRANCH 36 38 ATOM 37 C LIG 1 10.323 -6.520 -2.304 0.00 0.00 +0.194 C ATOM 38 O LIG 1 9.685 -5.330 -2.744 0.00 0.00 -0.381 OA ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 23 25 BRANCH 23 39 ATOM 39 C LIG 1 2.435 3.814 1.536 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 2.257 4.462 0.181 0.00 0.00 -0.045 A ATOM 41 C LIG 1 3.374 4.956 -0.511 0.00 0.00 +0.004 A ATOM 42 C LIG 1 3.232 5.544 -1.768 0.00 0.00 +0.000 A ATOM 43 C LIG 1 1.970 5.647 -2.349 0.00 0.00 +0.000 A ATOM 44 C LIG 1 0.852 5.163 -1.672 0.00 0.00 +0.000 A ATOM 45 C LIG 1 0.992 4.574 -0.412 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 23 39 ENDBRANCH 19 23 ENDBRANCH 1 20 BRANCH 7 46 ATOM 46 O LIG 1 -4.389 -0.452 2.786 0.00 0.00 -0.379 OA ATOM 47 H LIG 1 -5.289 -0.289 3.132 0.00 0.00 +0.211 HD ENDBRANCH 7 46 BRANCH 6 48 ATOM 48 C LIG 1 -4.354 3.028 1.112 0.00 0.00 +0.029 C BRANCH 48 49 ATOM 49 C LIG 1 -3.061 3.458 0.381 0.00 0.00 -0.009 C ATOM 50 C LIG 1 -2.643 2.504 -0.753 0.00 0.00 +0.003 C ATOM 51 C LIG 1 -2.922 3.023 -2.168 0.00 0.00 +0.000 C ATOM 52 C LIG 1 -4.230 3.796 -2.249 0.00 0.00 +0.000 C ATOM 53 C LIG 1 -4.261 4.984 -1.286 0.00 0.00 +0.000 C ATOM 54 C LIG 1 -3.221 4.887 -0.169 0.00 0.00 +0.003 C ENDBRANCH 48 49 ENDBRANCH 6 48 BRANCH 11 55 ATOM 55 C LIG 1 -5.448 -2.703 -0.984 0.00 0.00 +0.129 C BRANCH 55 56 ATOM 56 N LIG 1 -5.420 -4.146 -0.696 0.00 0.00 -0.295 NA ATOM 57 C LIG 1 -5.968 -4.470 0.641 0.00 0.00 +0.112 C ATOM 58 C LIG 1 -7.427 -4.952 0.602 0.00 0.00 +0.175 C ATOM 59 O LIG 1 -7.604 -6.137 -0.182 0.00 0.00 -0.377 OA ATOM 60 C LIG 1 -6.645 -6.259 -1.244 0.00 0.00 +0.175 C ATOM 61 C LIG 1 -6.147 -4.897 -1.749 0.00 0.00 +0.112 C ENDBRANCH 55 56 ENDBRANCH 11 55 TORSDOF 20