REMARK Name = BDB034036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.531 -2.489 -0.622 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.387 -2.111 -1.301 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.258 -2.453 -2.246 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.647 -2.381 0.598 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.663 -3.016 -1.524 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 -4.619 -4.496 -1.220 0.00 0.00 +0.213 C ATOM 7 N LIG 1 -3.689 -3.634 -0.692 0.00 0.00 -0.304 N ATOM 8 H LIG 1 -3.889 -3.167 0.189 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -4.561 -4.906 -2.374 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 -6.722 -5.828 -0.832 0.00 0.00 +0.013 C ATOM 11 C LIG 1 -5.697 -4.884 -0.230 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 -3.216 -1.905 -2.430 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 -3.717 -0.721 -1.653 0.00 0.00 +0.082 A ATOM 14 S LIG 1 -2.960 0.812 -1.823 0.00 0.00 -0.072 S ATOM 15 C LIG 1 -4.062 1.484 -0.684 0.00 0.00 +0.039 A ATOM 16 C LIG 1 -4.934 0.485 -0.253 0.00 0.00 +0.078 A ATOM 17 C LIG 1 -5.925 0.815 0.690 0.00 0.00 +0.029 A ATOM 18 C LIG 1 -6.019 2.126 1.175 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -5.142 3.125 0.736 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -4.148 2.804 -0.206 0.00 0.00 +0.021 A ATOM 21 N LIG 1 -4.730 -0.764 -0.815 0.00 0.00 -0.244 NA BRANCH 19 22 ATOM 22 C LIG 1 -5.239 4.550 1.258 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -4.955 4.616 2.760 0.00 0.00 +0.012 C ATOM 24 C LIG 1 -6.594 5.182 0.930 0.00 0.00 +0.012 C ENDBRANCH 19 22 ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 2 25 ATOM 25 C LIG 1 0.811 -1.649 -0.585 0.00 0.00 +0.093 C BRANCH 25 26 ATOM 26 C LIG 1 1.661 -2.874 -0.141 0.00 0.00 +0.011 C ATOM 27 C LIG 1 2.400 -3.567 -1.299 0.00 0.00 +0.005 C ATOM 28 C LIG 1 3.141 -4.816 -0.819 0.00 0.00 +0.000 C ATOM 29 C LIG 1 4.098 -4.498 0.327 0.00 0.00 +0.000 C ATOM 30 C LIG 1 3.386 -3.787 1.474 0.00 0.00 +0.000 C ATOM 31 C LIG 1 2.650 -2.538 0.989 0.00 0.00 +0.005 C ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 1.536 -0.591 -1.444 0.00 0.00 +0.126 C BRANCH 32 33 ATOM 33 N LIG 1 2.551 0.155 -0.730 0.00 0.00 -0.313 N ATOM 34 H LIG 1 2.326 0.501 0.195 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 3.639 0.695 -1.386 0.00 0.00 +0.216 C ATOM 36 O LIG 1 3.857 0.500 -2.577 0.00 0.00 -0.276 OA BRANCH 35 37 ATOM 37 C LIG 1 4.526 1.554 -0.490 0.00 0.00 +0.077 C ATOM 38 C LIG 1 5.906 1.822 -1.117 0.00 0.00 +0.028 C ATOM 39 C LIG 1 6.458 3.212 -0.787 0.00 0.00 +0.085 C ATOM 40 N LIG 1 6.129 3.566 0.596 0.00 0.00 -0.300 NA ATOM 41 C LIG 1 4.679 3.744 0.773 0.00 0.00 +0.085 C ATOM 42 C LIG 1 3.826 2.874 -0.159 0.00 0.00 +0.028 C BRANCH 40 43 ATOM 43 C LIG 1 6.892 4.748 1.037 0.00 0.00 +0.118 C BRANCH 43 44 ATOM 44 C LIG 1 6.774 5.051 2.532 0.00 0.00 +0.228 C ATOM 45 F LIG 1 7.563 6.122 2.824 0.00 0.00 -0.248 F ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 2 25 TORSDOF 13