REMARK Name = BDB024999 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.811 1.259 -0.146 0.00 0.00 +0.407 C ATOM 2 N LIG 1 -4.520 1.732 0.144 0.00 0.00 -0.234 N ATOM 3 C LIG 1 -4.403 3.167 0.477 0.00 0.00 +0.082 C ATOM 4 C LIG 1 -4.995 3.472 1.863 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -2.972 3.728 0.441 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -2.182 3.107 -0.691 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -2.142 1.626 -0.447 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -0.971 0.866 -0.642 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.267 1.281 -1.053 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 1.043 0.212 -1.063 0.00 0.00 +0.115 A ATOM 11 N LIG 1 0.317 -0.914 -0.707 0.00 0.00 -0.324 N ATOM 12 C LIG 1 -0.973 -0.503 -0.411 0.00 0.00 +0.069 A ATOM 13 C LIG 1 -2.119 -1.175 0.025 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -3.281 -0.415 0.210 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -3.321 0.965 -0.036 0.00 0.00 +0.045 A ATOM 16 O LIG 1 -6.830 1.927 0.016 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 0.753 -2.310 -0.678 0.00 0.00 +0.089 C ATOM 18 C LIG 1 1.873 -2.588 0.340 0.00 0.00 +0.026 C ATOM 19 C LIG 1 2.874 -3.645 -0.135 0.00 0.00 +0.017 C ATOM 20 C LIG 1 2.204 -4.821 -0.847 0.00 0.00 +0.098 C ATOM 21 C LIG 1 1.345 -4.374 -2.045 0.00 0.00 +0.017 C ATOM 22 C LIG 1 1.040 -2.873 -2.077 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 1.387 -5.625 0.155 0.00 0.00 +0.308 C ATOM 24 O LIG 1 0.194 -5.463 0.362 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 2.121 -6.526 0.845 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 3.068 -6.544 0.610 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 -7.154 -0.450 -1.042 0.00 0.00 +0.282 C ATOM 28 O LIG 1 -5.848 0.011 -0.696 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 2.496 0.259 -1.445 0.00 0.00 +0.112 C BRANCH 29 30 ATOM 30 C LIG 1 3.384 0.925 -0.417 0.00 0.00 -0.002 A ATOM 31 C LIG 1 4.517 0.271 0.072 0.00 0.00 +0.166 A ATOM 32 F LIG 1 4.807 -0.967 -0.360 0.00 0.00 -0.202 F ATOM 33 C LIG 1 5.355 0.877 1.004 0.00 0.00 +0.200 A ATOM 34 F LIG 1 6.428 0.203 1.450 0.00 0.00 -0.199 F ATOM 35 C LIG 1 5.093 2.167 1.472 0.00 0.00 +0.158 A ATOM 36 C LIG 1 3.973 2.841 0.980 0.00 0.00 +0.049 A ATOM 37 C LIG 1 3.131 2.227 0.041 0.00 0.00 +0.010 A BRANCH 35 38 ATOM 38 O LIG 1 5.982 2.662 2.386 0.00 0.00 -0.492 OA ATOM 39 C LIG 1 5.728 3.961 2.904 0.00 0.00 +0.277 C ENDBRANCH 35 38 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7