REMARK Name = BDB064693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.151 1.463 0.124 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.571 1.758 0.242 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.486 1.048 -0.500 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.111 0.198 -1.315 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.835 2.581 1.415 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.453 3.002 1.936 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.511 2.659 0.795 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.375 -0.440 0.375 0.00 0.00 -0.307 N ATOM 9 H LIG 1 1.681 -0.203 -0.560 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.237 0.165 0.866 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.359 -0.240 1.862 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.871 -1.687 0.936 0.00 0.00 +0.100 C ATOM 13 C LIG 1 1.041 -2.877 0.445 0.00 0.00 +0.033 C BRANCH 12 18 ATOM 14 C LIG 1 6.159 -1.881 0.168 0.00 0.00 +0.026 A ATOM 15 C LIG 1 5.250 -2.486 -0.707 0.00 0.00 +0.132 A ATOM 16 F LIG 1 5.686 -3.132 -1.800 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.873 -2.442 -0.481 0.00 0.00 +0.044 A ATOM 18 C LIG 1 3.359 -1.792 0.648 0.00 0.00 -0.025 A ATOM 19 C LIG 1 4.266 -1.167 1.522 0.00 0.00 +0.006 A ATOM 20 C LIG 1 5.646 -1.212 1.287 0.00 0.00 +0.012 A BRANCH 14 23 ATOM 21 C LIG 1 7.821 -0.993 -2.482 0.00 0.00 +0.067 C ATOM 22 C LIG 1 8.336 -1.565 -1.208 0.00 0.00 +0.053 A ATOM 23 C LIG 1 7.600 -1.929 -0.086 0.00 0.00 +0.044 A ATOM 24 S LIG 1 8.668 -2.536 1.124 0.00 0.00 -0.075 S ATOM 25 C LIG 1 9.992 -2.268 0.076 0.00 0.00 +0.156 A ATOM 26 N LIG 1 9.707 -1.761 -1.101 0.00 0.00 -0.252 NA ENDBRANCH 14 23 ENDBRANCH 12 18 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 27 ATOM 27 O LIG 1 -0.381 4.389 2.240 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -0.632 4.895 1.447 0.00 0.00 +0.210 HD ENDBRANCH 6 27 BRANCH 3 29 ATOM 29 C LIG 1 -3.994 1.357 -0.310 0.00 0.00 +0.164 C BRANCH 29 30 ATOM 30 C LIG 1 -4.590 2.247 -1.447 0.00 0.00 -0.011 C ATOM 31 C LIG 1 -3.890 3.619 -1.482 0.00 0.00 +0.013 C ATOM 32 C LIG 1 -4.463 1.604 -2.842 0.00 0.00 +0.013 C ATOM 33 C LIG 1 -6.089 2.492 -1.166 0.00 0.00 +0.013 C ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 N LIG 1 -4.646 0.050 -0.234 0.00 0.00 -0.301 N ATOM 35 H LIG 1 -4.479 -0.590 -1.007 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -4.864 -0.554 0.985 0.00 0.00 +0.251 C ATOM 37 O LIG 1 -4.815 0.032 2.060 0.00 0.00 -0.272 OA BRANCH 36 38 ATOM 38 C LIG 1 -5.151 -2.021 0.895 0.00 0.00 +0.187 C ATOM 39 C LIG 1 -4.534 -2.972 1.889 0.00 0.00 +0.053 C ATOM 40 C LIG 1 -6.012 -2.703 1.927 0.00 0.00 +0.053 C ATOM 41 F LIG 1 -5.271 -2.537 -0.400 0.00 0.00 -0.232 F ENDBRANCH 36 38 ENDBRANCH 29 34 ENDBRANCH 3 29 TORSDOF 9