REMARK Name = BDB031377 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.646 -1.068 -0.165 0.00 0.00 -0.324 N ATOM 2 C LIG 1 1.159 -2.436 0.079 0.00 0.00 +0.120 C ATOM 3 C LIG 1 -0.269 -2.614 -0.486 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -1.275 -1.708 0.110 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 -0.671 -0.405 0.472 0.00 0.00 +0.103 C ATOM 6 C LIG 1 0.617 -0.020 -0.295 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 5.695 -0.192 -0.650 0.00 0.00 +0.129 A ATOM 8 N LIG 1 4.800 0.692 -1.149 0.00 0.00 -0.213 NA ATOM 9 C LIG 1 3.494 0.373 -0.975 0.00 0.00 +0.235 A ATOM 10 F LIG 1 2.627 1.251 -1.510 0.00 0.00 -0.182 F ATOM 11 C LIG 1 2.994 -0.781 -0.330 0.00 0.00 +0.085 A ATOM 12 C LIG 1 3.985 -1.646 0.160 0.00 0.00 +0.030 A ATOM 13 C LIG 1 5.342 -1.360 0.005 0.00 0.00 +0.035 A BRANCH 7 15 ATOM 14 O LIG 1 8.040 -0.547 -0.395 0.00 0.00 -0.269 OA ATOM 15 C LIG 1 7.139 0.157 -0.834 0.00 0.00 +0.263 C ATOM 16 N LIG 1 7.365 1.333 -1.514 0.00 0.00 -0.305 N ATOM 17 H LIG 1 6.547 1.890 -1.754 0.00 0.00 +0.149 HD BRANCH 16 18 ATOM 18 C LIG 1 8.703 1.859 -1.724 0.00 0.00 +0.176 C BRANCH 18 19 ATOM 19 C LIG 1 9.396 2.350 -0.455 0.00 0.00 +0.358 C ATOM 20 F LIG 1 10.647 2.781 -0.764 0.00 0.00 -0.208 F ATOM 21 F LIG 1 8.733 3.432 0.036 0.00 0.00 -0.208 F ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 22 ATOM 22 C LIG 1 -2.428 -1.566 -0.794 0.00 0.00 +0.122 C BRANCH 22 23 ATOM 23 C LIG 1 -3.651 -0.995 -0.112 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -4.359 0.060 -0.699 0.00 0.00 +0.153 A ATOM 25 F LIG 1 -3.938 0.584 -1.861 0.00 0.00 -0.203 F ATOM 26 C LIG 1 -5.502 0.582 -0.095 0.00 0.00 +0.104 A ATOM 27 N LIG 1 -6.201 1.648 -0.693 0.00 0.00 -0.317 N ATOM 28 H LIG 1 -5.868 2.037 -1.568 0.00 0.00 +0.169 HD ATOM 29 C LIG 1 -7.335 2.218 -0.156 0.00 0.00 +0.275 A ATOM 30 C LIG 1 -7.774 1.642 1.082 0.00 0.00 +0.132 A ATOM 31 N LIG 1 -7.100 0.604 1.668 0.00 0.00 -0.225 N ATOM 32 N LIG 1 -7.663 0.195 2.826 0.00 0.00 -0.174 NA ATOM 33 C LIG 1 -8.718 1.003 2.966 0.00 0.00 +0.135 A ATOM 34 C LIG 1 -8.838 1.925 1.911 0.00 0.00 +0.054 A ATOM 35 O LIG 1 -7.900 3.148 -0.723 0.00 0.00 -0.266 OA ATOM 36 C LIG 1 -5.945 0.034 1.111 0.00 0.00 +0.092 A ATOM 37 C LIG 1 -5.268 -1.024 1.717 0.00 0.00 +0.030 A ATOM 38 C LIG 1 -4.123 -1.536 1.099 0.00 0.00 +0.010 A ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 6