REMARK Name = BDB019926 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.136 0.541 -0.609 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.597 -0.714 -0.192 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.954 -1.036 -0.314 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -2.842 -0.107 -0.872 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -2.389 1.148 -1.305 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -1.029 1.464 -1.167 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.445 -2.316 0.150 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -3.449 -2.638 1.112 0.00 0.00 +0.173 A ATOM 9 N LIG 1 -3.590 -3.976 1.222 0.00 0.00 -0.167 NA ATOM 10 N LIG 1 -2.696 -4.481 0.354 0.00 0.00 -0.273 N ATOM 11 C LIG 1 -2.583 -5.913 0.206 0.00 0.00 +0.172 C ATOM 12 C LIG 1 -1.978 -3.530 -0.305 0.00 0.00 +0.117 A BRANCH 8 13 ATOM 13 C LIG 1 -4.255 -1.661 1.924 0.00 0.00 +0.437 C ATOM 14 F LIG 1 -3.463 -0.729 2.526 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -5.133 -0.962 1.149 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -4.987 -2.238 2.914 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.992 0.360 0.555 0.00 0.00 -0.303 N ATOM 18 H LIG 1 1.450 -0.004 1.325 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 1.297 0.923 -0.495 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.782 1.713 -1.294 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.341 0.813 0.879 0.00 0.00 +0.125 C BRANCH 21 28 ATOM 22 C LIG 1 5.203 -2.421 -2.570 0.00 0.00 +0.047 C ATOM 23 C LIG 1 5.326 -1.196 -1.719 0.00 0.00 -0.012 A ATOM 24 C LIG 1 6.446 -0.377 -1.812 0.00 0.00 +0.144 A ATOM 25 F LIG 1 7.452 -0.687 -2.640 0.00 0.00 -0.204 F ATOM 26 C LIG 1 6.514 0.762 -1.032 0.00 0.00 +0.149 A ATOM 27 N LIG 1 5.540 1.146 -0.174 0.00 0.00 -0.255 NA ATOM 28 C LIG 1 4.423 0.369 -0.104 0.00 0.00 +0.062 A ATOM 29 C LIG 1 4.296 -0.808 -0.853 0.00 0.00 +0.031 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 3.679 0.284 2.257 0.00 0.00 +0.015 C ATOM 31 C LIG 1 3.077 0.920 3.489 0.00 0.00 +0.006 C ATOM 32 C LIG 1 4.543 1.087 3.200 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -3.352 2.162 -1.880 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 N LIG 1 -3.663 3.201 -0.913 0.00 0.00 -0.278 N ATOM 35 C LIG 1 -4.194 4.406 -1.286 0.00 0.00 +0.278 C ATOM 36 N LIG 1 -4.116 5.041 -2.391 0.00 0.00 -0.253 NA ATOM 37 H LIG 1 -3.518 4.539 -3.044 0.00 0.00 +0.191 HD ATOM 38 O LIG 1 -4.920 4.955 -0.272 0.00 0.00 -0.464 OA ATOM 39 C LIG 1 -4.738 4.138 0.888 0.00 0.00 +0.251 C ATOM 40 C LIG 1 -4.266 2.804 0.348 0.00 0.00 +0.151 C ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8