REMARK Name = BDB021472 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.490 -2.379 -1.155 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.168 -2.246 -0.120 0.00 0.00 +0.250 C ATOM 3 N LIG 1 -0.378 -2.626 1.100 0.00 0.00 -0.292 N ATOM 4 C LIG 1 0.289 -2.443 2.377 0.00 0.00 +0.149 C ATOM 5 C LIG 1 1.659 -3.088 2.342 0.00 0.00 +0.248 C ATOM 6 O LIG 1 2.643 -2.147 1.951 0.00 0.00 -0.490 OA ATOM 7 C LIG 1 2.575 -1.606 0.700 0.00 0.00 +0.136 A ATOM 8 C LIG 1 3.778 -0.926 0.398 0.00 0.00 +0.092 A ATOM 9 C LIG 1 3.977 -0.284 -0.821 0.00 0.00 +0.125 A ATOM 10 C LIG 1 2.955 -0.313 -1.758 0.00 0.00 +0.046 A ATOM 11 C LIG 1 1.757 -0.972 -1.470 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.532 -1.627 -0.236 0.00 0.00 +0.079 A ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 -1.770 -3.095 1.136 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 -2.787 -1.979 1.428 0.00 0.00 +0.146 C BRANCH 14 15 ATOM 15 O LIG 1 -4.020 -2.575 1.863 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -4.704 -1.906 1.643 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.073 -1.095 0.194 0.00 0.00 +0.117 C BRANCH 17 18 ATOM 18 N LIG 1 -4.233 -0.199 0.435 0.00 0.00 -0.295 NA ATOM 19 C LIG 1 -4.731 0.311 -0.863 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -5.815 1.359 -0.729 0.00 0.00 -0.030 A ATOM 21 C LIG 1 -5.971 2.089 0.461 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -6.962 3.076 0.550 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.777 3.355 -0.546 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.613 2.648 -1.735 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.115 1.764 1.658 0.00 0.00 +0.051 C ATOM 26 C LIG 1 -6.635 1.657 -1.828 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -3.869 0.947 1.289 0.00 0.00 +0.089 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 9 28 ATOM 28 O LIG 1 5.097 0.391 -1.212 0.00 0.00 -0.486 OA BRANCH 28 29 ATOM 29 C LIG 1 6.189 0.432 -0.289 0.00 0.00 +0.284 C BRANCH 29 30 ATOM 30 C LIG 1 7.348 1.196 -0.894 0.00 0.00 +0.079 A ATOM 31 N LIG 1 7.987 2.091 -0.094 0.00 0.00 -0.254 NA ATOM 32 C LIG 1 9.040 2.758 -0.628 0.00 0.00 +0.149 A ATOM 33 C LIG 1 9.493 2.565 -1.920 0.00 0.00 +0.141 A ATOM 34 F LIG 1 10.541 3.254 -2.388 0.00 0.00 -0.204 F ATOM 35 C LIG 1 8.847 1.641 -2.724 0.00 0.00 +0.042 A ATOM 36 C LIG 1 7.760 0.941 -2.206 0.00 0.00 +0.029 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 8