REMARK Name = BDB025236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.739 -0.164 -1.681 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.791 -0.918 -0.966 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.034 -2.359 -0.706 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.173 -2.558 0.311 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.817 -3.139 -0.183 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.552 -2.684 -0.874 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.380 -1.224 -0.577 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.116 -0.670 -0.285 0.00 0.00 +0.096 A ATOM 9 N LIG 1 -0.097 -1.296 -0.194 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 -0.990 -0.371 0.079 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -0.370 0.865 0.207 0.00 0.00 -0.309 N ATOM 12 C LIG 1 0.981 0.689 -0.047 0.00 0.00 +0.071 A ATOM 13 C LIG 1 2.074 1.558 -0.088 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.326 1.002 -0.388 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.502 -0.366 -0.640 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.639 1.017 -1.997 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -0.965 2.146 0.582 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -1.654 2.125 1.957 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -2.182 3.509 2.337 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -3.103 4.083 1.256 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -2.397 4.112 -0.108 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -1.868 2.735 -0.511 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -3.560 5.478 1.652 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -3.128 6.514 1.173 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.510 5.471 2.614 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -4.774 4.585 2.924 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.804 -0.199 -2.808 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.823 -0.910 -2.052 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -2.330 -0.526 0.207 0.00 0.00 -0.285 N ATOM 30 H LIG 1 -2.932 0.282 0.207 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.060 -1.737 0.243 0.00 0.00 +0.037 A ATOM 32 C LIG 1 -4.456 -1.685 0.044 0.00 0.00 +0.072 A ATOM 33 C LIG 1 -5.239 -2.846 0.055 0.00 0.00 +0.157 A ATOM 34 C LIG 1 -4.612 -4.074 0.272 0.00 0.00 +0.165 A ATOM 35 F LIG 1 -5.333 -5.206 0.296 0.00 0.00 -0.202 F ATOM 36 C LIG 1 -3.240 -4.155 0.464 0.00 0.00 +0.044 A ATOM 37 C LIG 1 -2.469 -2.991 0.444 0.00 0.00 +0.026 A BRANCH 33 38 ATOM 38 O LIG 1 -6.595 -2.895 -0.124 0.00 0.00 -0.492 OA ATOM 39 C LIG 1 -7.250 -1.690 -0.495 0.00 0.00 +0.277 C ENDBRANCH 33 38 ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 7