REMARK Name = BDB008327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.547 -1.587 -0.581 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -1.017 -1.126 -1.872 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.291 -1.867 -2.235 0.00 0.00 +0.103 C ATOM 4 N LIG 1 1.335 -1.869 -1.183 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 0.716 -2.406 0.054 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -0.577 -1.691 0.515 0.00 0.00 +0.123 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -5.173 0.113 0.482 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -4.717 0.073 -0.816 0.00 0.00 +0.121 A ATOM 9 N LIG 1 -3.531 -0.459 -1.179 0.00 0.00 -0.222 NA ATOM 10 C LIG 1 -2.759 -0.999 -0.221 0.00 0.00 +0.218 A ATOM 11 N LIG 1 -3.132 -1.014 1.071 0.00 0.00 -0.222 NA ATOM 12 C LIG 1 -4.322 -0.471 1.391 0.00 0.00 +0.121 A BRANCH 7 16 ATOM 13 C LIG 1 -8.755 2.729 1.684 0.00 0.00 +0.024 C ATOM 14 C LIG 1 -8.153 2.493 0.290 0.00 0.00 +0.059 C ATOM 15 N LIG 1 -6.731 2.040 0.303 0.00 0.00 -0.282 NA ATOM 16 C LIG 1 -6.511 0.683 0.876 0.00 0.00 +0.137 C ATOM 17 C LIG 1 -7.621 -0.242 0.451 0.00 0.00 +0.042 A ATOM 18 N LIG 1 -7.662 -1.597 0.658 0.00 0.00 -0.356 N ATOM 19 H LIG 1 -6.934 -2.155 1.084 0.00 0.00 +0.166 HD ATOM 20 C LIG 1 -8.845 -2.113 0.172 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -9.575 -1.051 -0.366 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -10.834 -1.316 -0.939 0.00 0.00 +0.010 A ATOM 23 C LIG 1 -11.320 -2.628 -0.949 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -10.571 -3.668 -0.402 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -9.317 -3.431 0.168 0.00 0.00 +0.026 A ATOM 26 C LIG 1 -8.794 0.119 -0.179 0.00 0.00 -0.016 A ATOM 27 C LIG 1 -9.056 1.535 -0.546 0.00 0.00 +0.056 C BRANCH 15 28 ATOM 28 C LIG 1 -5.793 3.092 0.765 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -5.189 3.063 2.180 0.00 0.00 +0.355 C ATOM 30 F LIG 1 -4.581 4.250 2.437 0.00 0.00 -0.208 F ATOM 31 F LIG 1 -6.153 2.911 3.119 0.00 0.00 -0.208 F ENDBRANCH 28 29 ENDBRANCH 15 28 ENDBRANCH 7 16 ENDBRANCH 1 10 BRANCH 4 32 ATOM 32 C LIG 1 1.935 -0.546 -0.947 0.00 0.00 +0.088 C BRANCH 32 33 ATOM 33 C LIG 1 2.772 -0.007 -2.134 0.00 0.00 +0.006 C ATOM 34 C LIG 1 3.429 1.340 -1.780 0.00 0.00 +0.024 C ATOM 35 C LIG 1 4.606 1.199 -0.811 0.00 0.00 +0.105 C ATOM 36 N LIG 1 5.570 0.211 -1.328 0.00 0.00 -0.330 N ATOM 37 C LIG 1 4.998 -1.116 -1.600 0.00 0.00 +0.105 C ATOM 38 C LIG 1 3.860 -0.983 -2.610 0.00 0.00 +0.024 C BRANCH 36 39 ATOM 39 C LIG 1 6.820 0.265 -0.692 0.00 0.00 +0.030 A ATOM 40 C LIG 1 7.601 1.422 -0.797 0.00 0.00 +0.025 A ATOM 41 C LIG 1 8.865 1.524 -0.196 0.00 0.00 +0.025 A ATOM 42 C LIG 1 9.409 0.467 0.538 0.00 0.00 +0.038 A ATOM 43 C LIG 1 8.633 -0.696 0.642 0.00 0.00 +0.025 A ATOM 44 C LIG 1 7.369 -0.794 0.036 0.00 0.00 +0.025 A BRANCH 42 45 ATOM 45 N LIG 1 10.715 0.557 1.131 0.00 0.00 -0.255 N ATOM 46 C LIG 1 11.281 1.779 1.515 0.00 0.00 +0.313 C ATOM 47 O LIG 1 10.771 2.893 1.420 0.00 0.00 -0.252 OA ATOM 48 N LIG 1 12.541 1.696 2.062 0.00 0.00 -0.240 N ATOM 49 H LIG 1 12.937 2.580 2.347 0.00 0.00 +0.159 HD ATOM 50 C LIG 1 13.441 0.687 1.862 0.00 0.00 +0.222 C ATOM 51 O LIG 1 14.633 0.826 2.118 0.00 0.00 -0.275 OA ATOM 52 C LIG 1 12.896 -0.554 1.226 0.00 0.00 +0.115 C ATOM 53 C LIG 1 11.415 -0.661 1.529 0.00 0.00 +0.124 C ENDBRANCH 42 45 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 8