REMARK Name = BDB035463 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.044 1.092 0.441 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -1.190 1.745 0.529 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -1.485 2.924 0.457 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.209 0.708 0.731 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.577 0.859 0.874 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.348 -0.296 1.056 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.715 -1.563 1.076 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.321 -1.699 0.929 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.583 -0.532 0.758 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.111 -0.350 0.575 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.779 1.468 -0.012 0.00 0.00 -0.029 A ATOM 12 C LIG 1 2.481 0.920 0.151 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.317 1.704 0.272 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.466 3.091 0.229 0.00 0.00 +0.023 A ATOM 15 C LIG 1 2.727 3.672 0.091 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.862 2.871 -0.020 0.00 0.00 +0.005 A BRANCH 11 21 ATOM 17 C LIG 1 7.946 0.250 -3.391 0.00 0.00 +0.109 C ATOM 18 C LIG 1 6.840 -0.634 -2.884 0.00 0.00 +0.213 C ATOM 19 N LIG 1 6.254 -0.228 -1.716 0.00 0.00 -0.299 N ATOM 20 C LIG 1 6.245 1.063 -1.052 0.00 0.00 +0.128 C ATOM 21 C LIG 1 5.085 0.518 -0.162 0.00 0.00 +0.087 C ATOM 22 C LIG 1 4.957 -0.638 -1.199 0.00 0.00 +0.128 C ATOM 23 O LIG 1 6.493 -1.652 -3.478 0.00 0.00 -0.276 OA BRANCH 21 24 ATOM 24 C LIG 1 5.573 0.028 1.285 0.00 0.00 +0.147 A ATOM 25 N LIG 1 6.585 -0.832 1.637 0.00 0.00 -0.320 N ATOM 26 C LIG 1 7.519 -1.543 0.806 0.00 0.00 +0.151 C ATOM 27 C LIG 1 6.562 -0.905 2.998 0.00 0.00 +0.224 A ATOM 28 N LIG 1 5.607 -0.142 3.466 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 4.987 0.444 2.393 0.00 0.00 -0.134 NA ENDBRANCH 21 24 ENDBRANCH 11 21 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 -1.650 -3.045 0.948 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -0.736 -3.149 1.951 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -0.963 -3.292 -0.202 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -2.506 -4.089 1.108 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 -5.853 -0.199 1.199 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 N LIG 1 -6.505 -0.658 -0.027 0.00 0.00 -0.307 NA ATOM 36 H LIG 1 -6.056 -0.199 -0.820 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 -7.973 -0.492 0.014 0.00 0.00 +0.017 C ATOM 38 C LIG 1 -8.512 -0.870 -1.398 0.00 0.00 +0.022 C ATOM 39 C LIG 1 -8.399 0.612 -1.807 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -8.361 0.977 -0.310 0.00 0.00 +0.022 C ATOM 41 C LIG 1 -8.669 -1.195 1.163 0.00 0.00 +0.027 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 7