REMARK Name = BDB014318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.604 -3.919 -0.188 0.00 0.00 +0.048 C ATOM 2 C LIG 1 0.814 -2.665 -0.331 0.00 0.00 +0.003 A ATOM 3 C LIG 1 -0.552 -2.497 0.004 0.00 0.00 +0.098 A ATOM 4 C LIG 1 -0.928 -1.186 -0.265 0.00 0.00 +0.109 A ATOM 5 C LIG 1 -2.237 -0.763 0.015 0.00 0.00 +0.147 A ATOM 6 N LIG 1 -3.085 -1.694 0.484 0.00 0.00 -0.205 NA ATOM 7 C LIG 1 -2.637 -2.942 0.704 0.00 0.00 +0.241 A ATOM 8 N LIG 1 0.184 -0.572 -0.826 0.00 0.00 -0.330 N ATOM 9 N LIG 1 -1.392 -3.424 0.510 0.00 0.00 -0.220 NA ATOM 10 C LIG 1 1.262 -1.451 -0.837 0.00 0.00 +0.073 A ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 2.597 -1.113 -1.326 0.00 0.00 +0.088 A ATOM 12 N LIG 1 2.662 -0.834 -2.644 0.00 0.00 -0.253 NA ATOM 13 C LIG 1 3.882 -0.538 -3.138 0.00 0.00 +0.112 A ATOM 14 C LIG 1 5.040 -0.504 -2.376 0.00 0.00 +0.023 A ATOM 15 C LIG 1 4.959 -0.797 -1.010 0.00 0.00 -0.041 A ATOM 16 C LIG 1 3.702 -1.112 -0.482 0.00 0.00 +0.033 A BRANCH 15 17 ATOM 17 C LIG 1 6.180 -0.782 -0.111 0.00 0.00 +0.013 C ATOM 18 C LIG 1 7.213 -1.824 -0.547 0.00 0.00 +0.012 C ATOM 19 C LIG 1 6.808 0.612 -0.040 0.00 0.00 +0.012 C ENDBRANCH 15 17 ENDBRANCH 10 11 BRANCH 7 20 ATOM 20 C LIG 1 -3.610 -3.953 1.256 0.00 0.00 +0.375 C ATOM 21 O LIG 1 -4.777 -3.756 1.547 0.00 0.00 -0.242 OA BRANCH 20 22 ATOM 22 O LIG 1 -3.006 -5.168 1.408 0.00 0.00 -0.475 OA ATOM 23 H LIG 1 -2.067 -5.104 1.116 0.00 0.00 +0.296 HD ENDBRANCH 20 22 ENDBRANCH 7 20 BRANCH 5 24 ATOM 24 N LIG 1 -2.650 0.546 -0.163 0.00 0.00 -0.324 N ATOM 25 H LIG 1 -1.945 1.186 0.188 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 -4.004 1.008 0.181 0.00 0.00 +0.072 C ATOM 27 C LIG 1 -4.260 0.964 1.683 0.00 0.00 +0.028 C BRANCH 26 28 ATOM 28 C LIG 1 -5.106 0.378 -0.690 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -6.410 1.212 -0.830 0.00 0.00 +0.005 C ATOM 30 C LIG 1 -7.121 0.213 0.092 0.00 0.00 +0.001 C ATOM 31 C LIG 1 -6.003 -0.796 -0.203 0.00 0.00 +0.005 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 5 24 BRANCH 8 32 ATOM 32 C LIG 1 0.201 0.778 -1.398 0.00 0.00 +0.157 C BRANCH 32 33 ATOM 33 C LIG 1 0.362 1.885 -0.375 0.00 0.00 -0.028 A ATOM 34 C LIG 1 1.088 1.733 0.814 0.00 0.00 +0.006 A ATOM 35 C LIG 1 1.221 2.796 1.712 0.00 0.00 +0.013 A ATOM 36 C LIG 1 0.649 4.045 1.433 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -0.068 4.205 0.241 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -0.201 3.142 -0.656 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 0.775 5.188 2.410 0.00 0.00 +0.417 C ATOM 40 F LIG 1 0.870 6.402 1.799 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -0.295 5.272 3.247 0.00 0.00 -0.166 F ATOM 42 F LIG 1 1.872 5.090 3.213 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 10