REMARK Name = BDB030594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.104 -1.191 0.211 0.00 0.00 -0.324 N ATOM 2 H LIG 1 0.243 -1.345 1.157 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 3.237 -1.239 -1.334 0.00 0.00 +0.162 A ATOM 4 C LIG 1 2.235 -1.060 -0.380 0.00 0.00 +0.203 A ATOM 5 F LIG 1 2.510 -0.577 0.843 0.00 0.00 -0.198 F ATOM 6 C LIG 1 0.934 -1.429 -0.706 0.00 0.00 +0.160 A ATOM 7 N LIG 1 0.628 -1.899 -1.926 0.00 0.00 -0.218 NA ATOM 8 C LIG 1 1.653 -2.060 -2.778 0.00 0.00 +0.225 A ATOM 9 N LIG 1 2.937 -1.763 -2.541 0.00 0.00 -0.218 NA BRANCH 3 10 ATOM 10 N LIG 1 4.581 -0.904 -1.033 0.00 0.00 -0.309 N BRANCH 10 12 ATOM 11 C LIG 1 5.787 -2.978 -1.614 0.00 0.00 +0.024 C ATOM 12 C LIG 1 5.578 -1.504 -1.937 0.00 0.00 +0.103 C ENDBRANCH 10 12 BRANCH 10 13 ATOM 13 C LIG 1 4.745 0.543 -0.815 0.00 0.00 +0.141 C BRANCH 13 14 ATOM 14 C LIG 1 5.893 0.814 0.137 0.00 0.00 -0.030 A ATOM 15 C LIG 1 5.862 0.305 1.444 0.00 0.00 +0.006 A ATOM 16 C LIG 1 6.906 0.565 2.335 0.00 0.00 +0.013 A ATOM 17 C LIG 1 8.002 1.343 1.938 0.00 0.00 +0.055 A ATOM 18 C LIG 1 8.035 1.850 0.628 0.00 0.00 +0.013 A ATOM 19 C LIG 1 6.990 1.591 -0.262 0.00 0.00 +0.006 A BRANCH 17 20 ATOM 20 C LIG 1 9.138 1.635 2.886 0.00 0.00 +0.417 C ATOM 21 F LIG 1 9.385 2.969 3.009 0.00 0.00 -0.166 F ATOM 22 F LIG 1 10.312 1.076 2.480 0.00 0.00 -0.166 F ATOM 23 F LIG 1 8.925 1.179 4.152 0.00 0.00 -0.166 F ENDBRANCH 17 20 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 3 10 ENDBRANCH 1 6 BRANCH 1 24 ATOM 24 C LIG 1 -1.394 -1.859 -0.018 0.00 0.00 +0.140 C BRANCH 24 25 ATOM 25 C LIG 1 -2.402 -0.959 -0.790 0.00 0.00 +0.109 C ATOM 26 C LIG 1 -2.687 0.372 -0.047 0.00 0.00 +0.162 C ATOM 27 C LIG 1 -3.830 1.159 -0.731 0.00 0.00 +0.119 C ATOM 28 N LIG 1 -5.080 0.411 -0.984 0.00 0.00 -0.285 NA ATOM 29 C LIG 1 -4.786 -0.854 -1.675 0.00 0.00 +0.088 C ATOM 30 C LIG 1 -3.726 -1.722 -0.985 0.00 0.00 +0.054 C BRANCH 26 31 ATOM 31 O LIG 1 -2.986 0.174 1.344 0.00 0.00 -0.388 OA ATOM 32 H LIG 1 -3.675 -0.503 1.404 0.00 0.00 +0.210 HD ENDBRANCH 26 31 BRANCH 25 33 ATOM 33 O LIG 1 -1.905 -0.670 -2.110 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 -0.946 -0.873 -2.102 0.00 0.00 +0.210 HD ENDBRANCH 25 33 BRANCH 28 35 ATOM 35 C LIG 1 -6.023 0.296 0.155 0.00 0.00 +0.174 C BRANCH 35 36 ATOM 36 C LIG 1 -6.343 1.634 0.815 0.00 0.00 -0.019 A ATOM 37 C LIG 1 -5.955 1.893 2.135 0.00 0.00 +0.025 A ATOM 38 C LIG 1 -6.278 3.120 2.695 0.00 0.00 +0.111 A ATOM 39 N LIG 1 -6.955 4.089 2.044 0.00 0.00 -0.263 NA ATOM 40 C LIG 1 -7.304 3.831 0.765 0.00 0.00 +0.111 A ATOM 41 C LIG 1 -7.024 2.640 0.116 0.00 0.00 +0.025 A ENDBRANCH 35 36 BRANCH 35 42 ATOM 42 C LIG 1 -7.382 -0.351 -0.284 0.00 0.00 +0.232 C ATOM 43 O LIG 1 -7.884 -0.285 -1.403 0.00 0.00 -0.274 OA ATOM 44 N LIG 1 -8.045 -1.038 0.704 0.00 0.00 -0.328 N ATOM 45 H LIG 1 -8.980 -1.329 0.441 0.00 0.00 +0.145 HD ATOM 46 H LIG 1 -7.934 -0.743 1.667 0.00 0.00 +0.145 HD ENDBRANCH 35 42 ENDBRANCH 28 35 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 13