REMARK Name = BDB039916 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -2.600 -0.943 -1.587 0.00 0.00 +0.082 S ATOM 2 O LIG 1 -3.054 -2.307 -1.402 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -2.891 -0.242 -2.817 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 -4.028 1.049 -0.271 0.00 0.00 +0.151 A ATOM 5 C LIG 1 -3.127 -0.017 -0.172 0.00 0.00 +0.191 A ATOM 6 C LIG 1 -2.664 -0.417 1.095 0.00 0.00 +0.151 A ATOM 7 C LIG 1 -3.086 0.257 2.245 0.00 0.00 +0.048 A ATOM 8 C LIG 1 -4.016 1.286 2.146 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -4.500 1.663 0.896 0.00 0.00 +0.048 A BRANCH 4 10 ATOM 10 O LIG 1 -4.606 1.466 -1.437 0.00 0.00 -0.478 OA BRANCH 10 12 ATOM 11 C LIG 1 -4.433 2.548 -3.543 0.00 0.00 +0.061 C ATOM 12 C LIG 1 -3.861 2.506 -2.124 0.00 0.00 +0.274 C BRANCH 12 13 ATOM 13 C LIG 1 -3.990 3.898 -1.495 0.00 0.00 +0.426 C ATOM 14 F LIG 1 -3.361 3.986 -0.302 0.00 0.00 -0.167 F ATOM 15 F LIG 1 -5.284 4.243 -1.297 0.00 0.00 -0.167 F ATOM 16 F LIG 1 -3.441 4.849 -2.291 0.00 0.00 -0.167 F ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 4 10 BRANCH 6 17 ATOM 17 O LIG 1 -1.754 -1.446 1.187 0.00 0.00 -0.487 OA BRANCH 17 18 ATOM 18 C LIG 1 -1.979 -2.442 2.211 0.00 0.00 +0.174 C ATOM 19 C LIG 1 -1.242 -3.786 1.972 0.00 0.00 +0.045 C ATOM 20 C LIG 1 -2.476 -4.495 2.559 0.00 0.00 +0.007 C ATOM 21 C LIG 1 -3.296 -3.260 2.146 0.00 0.00 +0.045 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 1 5 BRANCH 1 22 ATOM 22 N LIG 1 -0.942 -1.008 -1.461 0.00 0.00 -0.179 N ATOM 23 H LIG 1 -0.628 -1.923 -1.160 0.00 0.00 +0.177 HD ATOM 24 C LIG 1 -0.136 0.123 -1.285 0.00 0.00 +0.298 C ATOM 25 O LIG 1 -0.587 1.259 -1.338 0.00 0.00 -0.265 OA BRANCH 24 26 ATOM 26 C LIG 1 1.249 -0.200 -1.012 0.00 0.00 +0.192 A ATOM 27 O LIG 1 2.080 0.826 -0.636 0.00 0.00 -0.450 OA ATOM 28 C LIG 1 3.316 0.301 -0.425 0.00 0.00 +0.138 A ATOM 29 C LIG 1 3.307 -1.061 -0.664 0.00 0.00 +0.021 A ATOM 30 C LIG 1 4.502 -1.768 -0.492 0.00 0.00 +0.013 A ATOM 31 C LIG 1 5.650 -1.056 -0.090 0.00 0.00 +0.024 A ATOM 32 C LIG 1 5.663 0.337 0.139 0.00 0.00 +0.033 A ATOM 33 C LIG 1 4.443 1.023 -0.025 0.00 0.00 +0.070 A ATOM 34 C LIG 1 1.976 -1.380 -1.042 0.00 0.00 +0.063 A BRANCH 32 35 ATOM 35 N LIG 1 6.832 0.996 0.555 0.00 0.00 -0.336 N ATOM 36 C LIG 1 6.828 2.455 0.658 0.00 0.00 +0.129 C ATOM 37 C LIG 1 8.124 0.395 0.226 0.00 0.00 +0.129 C ENDBRANCH 32 35 ENDBRANCH 24 26 ENDBRANCH 1 22 TORSDOF 9