REMARK Name = BDB055658 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.674 2.228 0.200 0.00 0.00 +0.067 S ATOM 2 O LIG 1 0.977 3.638 0.066 0.00 0.00 -0.152 OA ATOM 3 O LIG 1 0.070 1.712 1.409 0.00 0.00 -0.152 OA ENDROOT BRANCH 1 6 ATOM 4 C LIG 1 0.210 -0.307 -2.321 0.00 0.00 +0.027 C ATOM 5 C LIG 1 -0.659 0.314 -1.227 0.00 0.00 +0.094 C ATOM 6 N LIG 1 -0.315 1.787 -1.129 0.00 0.00 -0.170 NA ATOM 7 C LIG 1 -1.527 2.670 -1.265 0.00 0.00 +0.128 C ATOM 8 C LIG 1 -2.678 2.190 -0.365 0.00 0.00 +0.122 C ATOM 9 N LIG 1 -3.090 0.814 -0.713 0.00 0.00 -0.327 N ATOM 10 C LIG 1 -2.151 0.052 -1.564 0.00 0.00 +0.125 C BRANCH 9 11 ATOM 11 C LIG 1 -3.704 0.066 0.294 0.00 0.00 +0.042 A ATOM 12 C LIG 1 -4.980 -0.494 0.072 0.00 0.00 +0.078 A ATOM 13 C LIG 1 -5.585 -1.266 1.082 0.00 0.00 +0.052 A ATOM 14 C LIG 1 -4.931 -1.480 2.288 0.00 0.00 +0.124 A ATOM 15 F LIG 1 -5.521 -2.217 3.236 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -3.676 -0.941 2.518 0.00 0.00 +0.040 A ATOM 17 C LIG 1 -3.066 -0.174 1.525 0.00 0.00 +0.026 A BRANCH 12 18 ATOM 18 C LIG 1 -5.710 -0.269 -1.229 0.00 0.00 +0.419 C ATOM 19 F LIG 1 -5.956 1.044 -1.500 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -5.048 -0.769 -2.313 0.00 0.00 -0.166 F ATOM 21 F LIG 1 -6.938 -0.872 -1.259 0.00 0.00 -0.166 F ENDBRANCH 12 18 ENDBRANCH 9 11 ENDBRANCH 1 6 BRANCH 1 22 ATOM 22 C LIG 1 2.258 1.431 0.009 0.00 0.00 +0.143 A ATOM 23 S LIG 1 2.522 -0.021 0.868 0.00 0.00 -0.070 S ATOM 24 C LIG 1 4.116 -0.206 0.241 0.00 0.00 +0.041 A ATOM 25 C LIG 1 4.425 0.840 -0.613 0.00 0.00 +0.017 A ATOM 26 C LIG 1 3.363 1.778 -0.742 0.00 0.00 +0.037 A BRANCH 24 27 ATOM 27 C LIG 1 4.973 -1.408 0.617 0.00 0.00 +0.268 C BRANCH 27 28 ATOM 28 C LIG 1 5.011 -1.593 2.144 0.00 0.00 +0.256 C ATOM 29 O LIG 1 4.525 -2.541 2.751 0.00 0.00 -0.272 OA ATOM 30 N LIG 1 5.661 -0.603 2.842 0.00 0.00 -0.326 N ATOM 31 H LIG 1 5.744 -0.691 3.846 0.00 0.00 +0.145 HD ATOM 32 H LIG 1 6.175 0.129 2.365 0.00 0.00 +0.145 HD ENDBRANCH 27 28 BRANCH 27 33 ATOM 33 C LIG 1 4.490 -2.709 -0.045 0.00 0.00 +0.432 C ATOM 34 F LIG 1 4.453 -2.574 -1.399 0.00 0.00 -0.167 F ATOM 35 F LIG 1 5.363 -3.720 0.200 0.00 0.00 -0.167 F ATOM 36 F LIG 1 3.262 -3.111 0.338 0.00 0.00 -0.167 F ENDBRANCH 27 33 BRANCH 27 37 ATOM 37 O LIG 1 6.335 -1.074 0.219 0.00 0.00 -0.368 OA ATOM 38 H LIG 1 6.853 -1.898 0.306 0.00 0.00 +0.212 HD ENDBRANCH 27 37 ENDBRANCH 24 27 ENDBRANCH 1 22 TORSDOF 8