REMARK Name = BDB040729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.520 1.296 1.520 0.00 0.00 +0.111 C ATOM 2 C LIG 1 -1.579 0.210 1.799 0.00 0.00 +0.129 C ATOM 3 N LIG 1 -2.503 1.024 1.053 0.00 0.00 -0.326 N ATOM 4 C LIG 1 -1.732 2.217 1.276 0.00 0.00 +0.129 C ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.907 0.909 1.031 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -4.533 -0.314 1.291 0.00 0.00 +0.062 A ATOM 7 C LIG 1 -5.924 -0.426 1.252 0.00 0.00 +0.132 A ATOM 8 F LIG 1 -6.466 -1.629 1.486 0.00 0.00 -0.205 F ATOM 9 C LIG 1 -6.742 0.664 0.957 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -6.104 1.874 0.677 0.00 0.00 +0.132 A ATOM 11 F LIG 1 -6.837 2.949 0.353 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -4.715 2.002 0.709 0.00 0.00 +0.062 A BRANCH 9 13 ATOM 13 C LIG 1 -8.253 0.581 0.899 0.00 0.00 +0.111 C ATOM 14 C LIG 1 -8.858 -0.320 1.968 0.00 0.00 +0.227 C ATOM 15 O LIG 1 -8.823 -0.038 3.165 0.00 0.00 -0.275 OA ATOM 16 N LIG 1 -9.424 -1.499 1.547 0.00 0.00 -0.256 N ATOM 17 H LIG 1 -9.793 -2.091 2.278 0.00 0.00 +0.157 HD ATOM 18 C LIG 1 -9.340 -2.078 0.306 0.00 0.00 +0.219 C ATOM 19 O LIG 1 -9.741 -3.221 0.110 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -8.672 -1.265 -0.776 0.00 0.00 +0.097 C ATOM 21 C LIG 1 -8.782 0.225 -0.494 0.00 0.00 +0.027 C ENDBRANCH 9 13 ENDBRANCH 3 5 BRANCH 1 23 ATOM 22 C LIG 1 1.448 0.290 0.370 0.00 0.00 +0.401 C ATOM 23 N LIG 1 0.315 1.045 0.324 0.00 0.00 -0.275 N ATOM 24 H LIG 1 -0.046 1.213 -0.606 0.00 0.00 +0.152 HD ATOM 25 O LIG 1 1.960 -0.152 1.386 0.00 0.00 -0.226 OA BRANCH 22 26 ATOM 26 O LIG 1 1.915 0.104 -0.887 0.00 0.00 -0.444 OA BRANCH 26 32 ATOM 27 C LIG 1 8.205 -2.365 -0.866 0.00 0.00 +0.133 C ATOM 28 N LIG 1 7.202 -1.314 -0.911 0.00 0.00 -0.288 N ATOM 29 C LIG 1 6.040 -1.589 -1.625 0.00 0.00 +0.305 C ATOM 30 N LIG 1 5.084 -0.590 -1.635 0.00 0.00 -0.278 N ATOM 31 C LIG 1 4.411 -0.119 -0.410 0.00 0.00 +0.155 C ATOM 32 C LIG 1 3.107 -0.712 -0.969 0.00 0.00 +0.213 C ATOM 33 C LIG 1 3.798 -0.730 -2.339 0.00 0.00 +0.155 C ATOM 34 O LIG 1 5.862 -2.653 -2.217 0.00 0.00 -0.252 OA BRANCH 28 35 ATOM 35 C LIG 1 7.672 0.044 -0.647 0.00 0.00 +0.112 C BRANCH 35 36 ATOM 36 C LIG 1 8.425 0.591 -1.823 0.00 0.00 +0.006 C ATOM 37 C LIG 1 9.924 0.446 -1.930 0.00 0.00 +0.005 C ATOM 38 C LIG 1 9.319 1.794 -1.649 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 28 35 ENDBRANCH 26 32 ENDBRANCH 22 26 ENDBRANCH 1 23 TORSDOF 7