REMARK Name = BDB010985 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.691 -1.454 1.216 0.00 0.00 -0.219 N ATOM 2 C LIG 1 0.082 -0.919 0.080 0.00 0.00 +0.279 A ATOM 3 O LIG 1 0.486 -0.126 -0.751 0.00 0.00 -0.265 OA ATOM 4 C LIG 1 -1.243 -1.532 0.021 0.00 0.00 +0.067 A ATOM 5 C LIG 1 -1.333 -2.390 1.113 0.00 0.00 +0.080 A ATOM 6 C LIG 1 -2.501 -3.103 1.340 0.00 0.00 +0.080 A ATOM 7 C LIG 1 -3.561 -2.929 0.423 0.00 0.00 +0.019 A ATOM 8 C LIG 1 -3.458 -2.050 -0.681 0.00 0.00 -0.032 A ATOM 9 C LIG 1 -2.268 -1.337 -0.884 0.00 0.00 +0.020 A ATOM 10 N LIG 1 -0.142 -2.417 1.876 0.00 0.00 -0.289 N ATOM 11 H LIG 1 -0.333 -2.127 2.840 0.00 0.00 +0.187 HD ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 4.117 0.063 1.614 0.00 0.00 -0.032 A ATOM 13 C LIG 1 2.795 -0.191 1.181 0.00 0.00 +0.032 A ATOM 14 C LIG 1 1.999 -1.222 1.704 0.00 0.00 +0.067 A ATOM 15 C LIG 1 2.540 -2.021 2.718 0.00 0.00 +0.028 A ATOM 16 C LIG 1 3.838 -1.804 3.176 0.00 0.00 +0.002 A ATOM 17 C LIG 1 4.611 -0.782 2.626 0.00 0.00 +0.005 A BRANCH 12 21 ATOM 18 C LIG 1 5.013 4.708 1.574 0.00 0.00 +0.007 C ATOM 19 C LIG 1 5.436 3.368 1.006 0.00 0.00 -0.012 C ATOM 20 C LIG 1 5.660 2.228 2.025 0.00 0.00 +0.022 C ATOM 21 C LIG 1 5.022 1.229 0.988 0.00 0.00 +0.056 C ATOM 22 C LIG 1 4.319 2.498 0.385 0.00 0.00 +0.022 C BRANCH 21 23 ATOM 23 C LIG 1 6.092 0.600 -0.006 0.00 0.00 +0.144 A ATOM 24 N LIG 1 5.857 -0.091 -1.164 0.00 0.00 -0.320 N ATOM 25 C LIG 1 4.596 -0.426 -1.767 0.00 0.00 +0.151 C ATOM 26 C LIG 1 7.082 -0.432 -1.652 0.00 0.00 +0.224 A ATOM 27 N LIG 1 8.017 0.017 -0.849 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 7.394 0.663 0.192 0.00 0.00 -0.134 NA ENDBRANCH 21 23 ENDBRANCH 12 21 ENDBRANCH 1 14 BRANCH 6 29 ATOM 29 C LIG 1 -2.626 -4.051 2.497 0.00 0.00 +0.419 C ATOM 30 F LIG 1 -3.920 -4.346 2.809 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -2.079 -3.557 3.645 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -2.017 -5.246 2.270 0.00 0.00 -0.166 F ENDBRANCH 6 29 BRANCH 8 33 ATOM 33 C LIG 1 -4.618 -1.883 -1.645 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -5.073 -0.488 -1.750 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 -5.768 -0.048 -0.528 0.00 0.00 +0.088 C ATOM 36 C LIG 1 -6.180 1.433 -0.601 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -4.960 2.359 -0.553 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -7.033 1.685 -1.851 0.00 0.00 +0.006 C ATOM 39 C LIG 1 -6.372 1.130 -3.109 0.00 0.00 +0.016 C ATOM 40 C LIG 1 -5.946 -0.327 -2.924 0.00 0.00 +0.085 C ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 6