REMARK Name = BDB034627 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.377 -0.697 -1.628 0.00 0.00 +0.267 C ATOM 2 N LIG 1 0.009 -0.853 -1.835 0.00 0.00 -0.292 N ATOM 3 O LIG 1 -2.183 -0.670 -2.564 0.00 0.00 -0.268 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 0.986 -0.143 -0.975 0.00 0.00 +0.091 C ATOM 5 C LIG 1 2.139 -1.059 -0.526 0.00 0.00 +0.037 C ATOM 6 C LIG 1 3.360 -0.220 -0.123 0.00 0.00 +0.091 C ATOM 7 C LIG 1 3.850 0.597 -1.334 0.00 0.00 +0.093 C ATOM 8 N LIG 1 2.798 1.031 -2.263 0.00 0.00 -0.313 NA ATOM 9 H LIG 1 3.071 1.894 -2.732 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 1.499 1.183 -1.609 0.00 0.00 +0.103 C BRANCH 6 11 ATOM 11 C LIG 1 4.488 -1.105 0.414 0.00 0.00 +0.220 C ATOM 12 N LIG 1 5.586 -0.493 1.019 0.00 0.00 -0.301 N ATOM 13 C LIG 1 5.668 0.919 1.408 0.00 0.00 +0.113 C ATOM 14 C LIG 1 6.460 1.088 2.692 0.00 0.00 +0.094 C ATOM 15 C LIG 1 7.869 0.551 2.516 0.00 0.00 +0.252 C ATOM 16 F LIG 1 8.332 0.151 3.729 0.00 0.00 -0.206 F ATOM 17 F LIG 1 8.685 1.565 2.120 0.00 0.00 -0.206 F ATOM 18 C LIG 1 8.001 -0.586 1.521 0.00 0.00 +0.094 C ATOM 19 C LIG 1 6.699 -1.359 1.427 0.00 0.00 +0.113 C ATOM 20 O LIG 1 4.438 -2.331 0.298 0.00 0.00 -0.275 OA ENDBRANCH 6 11 ENDBRANCH 2 4 BRANCH 1 22 ATOM 21 C LIG 1 -3.105 0.127 0.029 0.00 0.00 +0.059 A ATOM 22 C LIG 1 -1.917 -0.592 -0.224 0.00 0.00 +0.146 A ATOM 23 N LIG 1 -1.223 -1.283 0.724 0.00 0.00 -0.248 NA ATOM 24 C LIG 1 -1.706 -1.239 1.983 0.00 0.00 +0.115 A ATOM 25 C LIG 1 -2.841 -0.539 2.390 0.00 0.00 -0.024 A ATOM 26 C LIG 1 -3.518 0.154 1.367 0.00 0.00 +0.030 A BRANCH 25 27 ATOM 27 C LIG 1 -3.279 -0.552 3.842 0.00 0.00 +0.021 C ATOM 28 C LIG 1 -3.893 0.668 4.485 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -4.741 -0.542 4.218 0.00 0.00 +0.009 C ENDBRANCH 25 27 BRANCH 21 30 ATOM 30 N LIG 1 -3.756 0.866 -0.995 0.00 0.00 -0.339 N ATOM 31 H LIG 1 -3.499 0.459 -1.909 0.00 0.00 +0.146 HD BRANCH 30 34 ATOM 32 C LIG 1 -6.665 2.137 0.165 0.00 0.00 +0.121 C ATOM 33 C LIG 1 -5.237 2.686 -0.077 0.00 0.00 +0.054 C ATOM 34 C LIG 1 -5.014 1.542 -1.072 0.00 0.00 +0.075 C ATOM 35 C LIG 1 -6.232 0.808 -0.501 0.00 0.00 +0.054 C BRANCH 32 37 ATOM 36 C LIG 1 -8.187 4.030 0.119 0.00 0.00 +0.194 C ATOM 37 O LIG 1 -7.741 2.833 -0.503 0.00 0.00 -0.380 OA ENDBRANCH 32 37 ENDBRANCH 30 34 ENDBRANCH 21 30 ENDBRANCH 1 22 BRANCH 2 38 ATOM 38 C LIG 1 0.435 -1.218 -3.193 0.00 0.00 +0.111 C BRANCH 38 39 ATOM 39 C LIG 1 0.004 -2.639 -3.612 0.00 0.00 +0.000 C ATOM 40 C LIG 1 0.650 -3.710 -2.731 0.00 0.00 +0.009 C ATOM 41 C LIG 1 0.367 -2.881 -5.078 0.00 0.00 +0.009 C ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 9