REMARK Name = BDB004354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.083 1.301 0.162 0.00 0.00 +0.031 C ATOM 2 C LIG 1 -0.438 1.181 0.108 0.00 0.00 +0.042 C ATOM 3 C LIG 1 -0.928 1.522 1.527 0.00 0.00 +0.073 C ATOM 4 C LIG 1 -2.041 2.583 1.545 0.00 0.00 +0.054 C ATOM 5 C LIG 1 -3.453 1.989 1.512 0.00 0.00 +0.108 C ATOM 6 N LIG 1 -3.422 0.653 0.912 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -2.652 -0.346 1.677 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -1.402 0.279 2.296 0.00 0.00 +0.054 C ATOM 9 O LIG 1 0.225 2.068 2.203 0.00 0.00 -0.373 OA ATOM 10 C LIG 1 1.387 1.450 1.639 0.00 0.00 +0.165 C ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -4.634 0.123 0.436 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -5.890 0.487 0.933 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -7.066 -0.089 0.433 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.022 -1.042 -0.594 0.00 0.00 -0.039 A ATOM 15 C LIG 1 -5.768 -1.402 -1.105 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -4.598 -0.831 -0.592 0.00 0.00 +0.023 A BRANCH 14 17 ATOM 17 C LIG 1 -8.285 -1.663 -1.183 0.00 0.00 +0.063 C ATOM 18 C LIG 1 -8.962 -0.778 -2.262 0.00 0.00 +0.068 C ATOM 19 C LIG 1 -10.247 -1.482 -2.720 0.00 0.00 +0.238 C ATOM 20 O LIG 1 -11.179 -1.769 -1.675 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -10.648 -2.288 -0.525 0.00 0.00 +0.128 A ATOM 22 C LIG 1 -11.578 -2.853 0.352 0.00 0.00 +0.091 A ATOM 23 C LIG 1 -11.143 -3.424 1.542 0.00 0.00 +0.120 A ATOM 24 C LIG 1 -9.796 -3.434 1.870 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -8.870 -2.857 0.998 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -9.286 -2.248 -0.201 0.00 0.00 +0.003 A BRANCH 18 27 ATOM 27 C LIG 1 -9.164 0.698 -1.922 0.00 0.00 -0.040 A ATOM 28 C LIG 1 -10.220 1.170 -1.128 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -10.348 2.531 -0.838 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -9.422 3.445 -1.332 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.364 2.998 -2.116 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -8.236 1.638 -2.408 0.00 0.00 +0.004 A ENDBRANCH 18 27 BRANCH 23 33 ATOM 33 O LIG 1 -12.018 -3.999 2.417 0.00 0.00 -0.507 OA ATOM 34 H LIG 1 -12.910 -3.943 2.041 0.00 0.00 +0.292 HD ENDBRANCH 23 33 ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 1 35 ATOM 35 C LIG 1 1.793 0.112 -0.496 0.00 0.00 +0.090 C BRANCH 35 39 ATOM 36 C LIG 1 6.030 -0.189 -1.244 0.00 0.00 +0.024 C ATOM 37 C LIG 1 5.310 -1.270 -0.431 0.00 0.00 +0.023 C ATOM 38 C LIG 1 3.801 -1.209 -0.661 0.00 0.00 +0.085 C ATOM 39 N LIG 1 3.258 0.120 -0.329 0.00 0.00 -0.302 NA ATOM 40 C LIG 1 3.897 1.162 -1.150 0.00 0.00 +0.085 C ATOM 41 C LIG 1 5.415 1.184 -0.940 0.00 0.00 +0.023 C BRANCH 36 46 ATOM 42 C LIG 1 10.338 -0.525 -0.612 0.00 0.00 +0.030 A ATOM 43 C LIG 1 9.735 -0.922 -1.811 0.00 0.00 +0.061 A ATOM 44 C LIG 1 8.358 -0.801 -2.001 0.00 0.00 +0.129 A ATOM 45 F LIG 1 7.836 -1.226 -3.161 0.00 0.00 -0.205 F ATOM 46 C LIG 1 7.528 -0.256 -1.020 0.00 0.00 -0.009 A ATOM 47 C LIG 1 8.129 0.175 0.168 0.00 0.00 +0.008 A ATOM 48 C LIG 1 9.515 0.057 0.358 0.00 0.00 +0.023 A BRANCH 42 49 ATOM 49 N LIG 1 11.730 -0.636 -0.514 0.00 0.00 -0.333 N ATOM 50 H LIG 1 12.030 -1.504 -0.968 0.00 0.00 +0.147 HD BRANCH 49 57 ATOM 51 O LIG 1 16.037 1.115 -0.601 0.00 0.00 -0.275 OA ATOM 52 C LIG 1 14.986 0.713 -0.108 0.00 0.00 +0.219 C ATOM 53 N LIG 1 14.889 -0.559 0.396 0.00 0.00 -0.255 N ATOM 54 H LIG 1 15.722 -1.125 0.313 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 13.743 -1.231 0.745 0.00 0.00 +0.239 C ATOM 56 O LIG 1 13.769 -2.448 0.936 0.00 0.00 -0.273 OA ATOM 57 C LIG 1 12.433 -0.423 0.763 0.00 0.00 +0.158 C ATOM 58 C LIG 1 12.757 1.056 0.977 0.00 0.00 +0.041 C ATOM 59 C LIG 1 13.735 1.553 -0.079 0.00 0.00 +0.098 C ENDBRANCH 49 57 ENDBRANCH 42 49 ENDBRANCH 36 46 ENDBRANCH 35 39 ENDBRANCH 1 35 TORSDOF 9