REMARK Name = BDB030516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.360 -1.370 -0.241 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -1.282 -0.992 0.559 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -1.350 -1.040 1.901 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -0.113 -0.547 -0.056 0.00 0.00 +0.159 A ATOM 5 N LIG 1 -0.004 -0.499 -1.394 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -1.075 -0.899 -2.090 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -2.240 -1.329 -1.584 0.00 0.00 -0.218 NA ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 0.994 -0.212 0.754 0.00 0.00 -0.326 N ATOM 9 H LIG 1 0.673 0.324 1.557 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.138 0.403 0.080 0.00 0.00 +0.109 C BRANCH 10 11 ATOM 11 C LIG 1 3.071 -0.669 -0.523 0.00 0.00 +0.037 C ATOM 12 C LIG 1 4.003 -0.042 -1.569 0.00 0.00 +0.133 C ATOM 13 C LIG 1 5.038 0.916 -0.928 0.00 0.00 +0.116 C ATOM 14 N LIG 1 5.324 0.635 0.500 0.00 0.00 -0.292 NA ATOM 15 C LIG 1 5.322 -0.817 0.733 0.00 0.00 +0.085 C ATOM 16 C LIG 1 3.902 -1.380 0.570 0.00 0.00 +0.023 C BRANCH 12 17 ATOM 17 O LIG 1 4.704 -1.085 -2.260 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 4.034 -1.677 -2.646 0.00 0.00 +0.210 HD ENDBRANCH 12 17 BRANCH 14 19 ATOM 19 C LIG 1 6.633 1.238 0.868 0.00 0.00 +0.180 C BRANCH 19 20 ATOM 20 C LIG 1 6.792 1.337 2.388 0.00 0.00 +0.225 C ATOM 21 O LIG 1 7.872 1.281 2.965 0.00 0.00 -0.275 OA ATOM 22 N LIG 1 5.631 1.564 3.076 0.00 0.00 -0.328 N ATOM 23 H LIG 1 5.675 1.499 4.082 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 4.771 1.307 2.603 0.00 0.00 +0.145 HD ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 25 ATOM 25 N LIG 1 -3.570 -1.821 0.319 0.00 0.00 -0.307 N BRANCH 25 27 ATOM 26 C LIG 1 -4.036 -3.889 -0.951 0.00 0.00 +0.024 C ATOM 27 C LIG 1 -4.505 -2.479 -0.611 0.00 0.00 +0.103 C ENDBRANCH 25 27 BRANCH 25 28 ATOM 28 C LIG 1 -4.209 -0.903 1.286 0.00 0.00 +0.161 C BRANCH 28 29 ATOM 29 C LIG 1 -4.830 0.330 0.641 0.00 0.00 +0.058 A ATOM 30 N LIG 1 -6.112 0.230 0.198 0.00 0.00 -0.258 NA ATOM 31 C LIG 1 -6.656 1.312 -0.405 0.00 0.00 +0.123 A ATOM 32 C LIG 1 -5.992 2.514 -0.588 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -4.675 2.599 -0.128 0.00 0.00 +0.016 A ATOM 34 C LIG 1 -4.087 1.500 0.495 0.00 0.00 +0.025 A BRANCH 32 35 ATOM 35 C LIG 1 -6.665 3.650 -1.291 0.00 0.00 +0.419 C ATOM 36 F LIG 1 -8.020 3.642 -1.154 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -6.255 4.870 -0.843 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -6.425 3.646 -2.631 0.00 0.00 -0.166 F ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11