REMARK Name = BDB025110 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.984 -0.152 0.361 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.813 -0.772 -0.116 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.008 -2.158 -0.584 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.241 -3.109 0.602 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.881 -2.657 -1.484 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.549 -2.501 -0.782 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.362 -1.068 -0.374 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.055 -0.537 -0.279 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.146 -1.182 -0.444 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -1.084 -0.278 -0.252 0.00 0.00 +0.140 A ATOM 11 N LIG 1 -0.517 0.962 0.002 0.00 0.00 -0.322 N ATOM 12 C LIG 1 0.852 0.802 0.025 0.00 0.00 +0.070 A ATOM 13 C LIG 1 1.919 1.662 0.268 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.213 1.122 0.196 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.471 -0.232 -0.075 0.00 0.00 +0.045 A ATOM 16 O LIG 1 7.112 -0.585 0.132 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.266 2.168 0.338 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -1.197 2.484 1.839 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -2.216 3.562 2.229 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -2.558 4.517 1.072 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.378 4.705 0.121 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -0.956 3.391 -0.542 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -3.508 3.065 2.861 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.172 3.779 3.603 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.936 1.836 2.527 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -3.412 1.252 1.936 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 6.975 1.504 1.700 0.00 0.00 +0.282 C ATOM 28 O LIG 1 5.782 0.925 1.169 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.565 -0.538 -0.216 0.00 0.00 +0.183 C BRANCH 29 30 ATOM 30 C LIG 1 -2.973 -1.982 -0.603 0.00 0.00 +0.025 C ATOM 31 C LIG 1 -2.589 -2.301 -2.070 0.00 0.00 +0.012 C ATOM 32 C LIG 1 -3.474 -3.389 -2.667 0.00 0.00 +0.076 C ATOM 33 C LIG 1 -4.929 -2.944 -2.713 0.00 0.00 +0.249 C ATOM 34 F LIG 1 -5.722 -4.047 -2.694 0.00 0.00 -0.206 F ATOM 35 F LIG 1 -5.176 -2.318 -3.893 0.00 0.00 -0.206 F ATOM 36 C LIG 1 -5.328 -2.007 -1.580 0.00 0.00 +0.076 C ATOM 37 C LIG 1 -4.478 -2.249 -0.337 0.00 0.00 +0.012 C ENDBRANCH 29 30 BRANCH 29 38 ATOM 38 O LIG 1 -2.954 -0.249 1.138 0.00 0.00 -0.384 OA ATOM 39 H LIG 1 -2.595 -0.991 1.668 0.00 0.00 +0.210 HD ENDBRANCH 29 38 ENDBRANCH 10 29 TORSDOF 7