REMARK Name = BDB022745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.323 -0.446 2.023 0.00 0.00 +0.101 A ATOM 2 C LIG 1 1.766 0.144 0.801 0.00 0.00 +0.080 A ATOM 3 C LIG 1 0.905 -0.366 -0.152 0.00 0.00 +0.122 A ATOM 4 N LIG 1 0.065 -1.221 0.496 0.00 0.00 -0.266 N ATOM 5 N LIG 1 0.338 -1.333 1.810 0.00 0.00 -0.173 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 2.827 1.097 0.530 0.00 0.00 +0.248 C ATOM 7 N LIG 1 3.949 0.945 1.317 0.00 0.00 -0.307 N ATOM 8 H LIG 1 4.058 0.077 1.821 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 2.753 1.926 -0.369 0.00 0.00 -0.270 OA BRANCH 7 10 ATOM 10 C LIG 1 5.130 1.746 1.081 0.00 0.00 +0.141 C BRANCH 10 11 ATOM 11 C LIG 1 5.923 1.241 -0.100 0.00 0.00 -0.006 A ATOM 12 C LIG 1 6.145 2.013 -1.251 0.00 0.00 +0.075 A ATOM 13 C LIG 1 6.868 1.443 -2.294 0.00 0.00 +0.133 A ATOM 14 N LIG 1 7.383 0.190 -2.274 0.00 0.00 -0.220 NA ATOM 15 C LIG 1 7.166 -0.533 -1.158 0.00 0.00 +0.215 A ATOM 16 C LIG 1 6.457 -0.059 -0.064 0.00 0.00 +0.073 A BRANCH 12 17 ATOM 17 C LIG 1 5.693 3.364 -1.394 0.00 0.00 +0.101 C ATOM 18 N LIG 1 5.380 4.475 -1.506 0.00 0.00 -0.191 NA ENDBRANCH 12 17 BRANCH 15 19 ATOM 19 O LIG 1 7.659 -1.817 -1.055 0.00 0.00 -0.480 OA ATOM 20 C LIG 1 8.359 -2.242 -2.220 0.00 0.00 +0.279 C ENDBRANCH 15 19 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 2 6 BRANCH 1 21 ATOM 21 C LIG 1 1.825 -0.165 3.414 0.00 0.00 +0.217 C BRANCH 21 23 ATOM 22 C LIG 1 -0.154 0.591 4.492 0.00 0.00 +0.194 C ATOM 23 O LIG 1 0.882 -0.383 4.472 0.00 0.00 -0.377 OA ENDBRANCH 21 23 ENDBRANCH 1 21 BRANCH 4 24 ATOM 24 C LIG 1 -1.008 -2.007 -0.097 0.00 0.00 +0.178 C BRANCH 24 25 ATOM 25 C LIG 1 -2.257 -1.183 -0.286 0.00 0.00 -0.026 A ATOM 26 C LIG 1 -2.636 -0.735 -1.559 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -3.790 0.036 -1.725 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -4.584 0.378 -0.622 0.00 0.00 -0.028 A ATOM 29 C LIG 1 -4.204 -0.070 0.651 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -3.051 -0.841 0.818 0.00 0.00 +0.006 A BRANCH 28 31 ATOM 31 C LIG 1 -5.837 1.207 -0.795 0.00 0.00 +0.160 C BRANCH 31 32 ATOM 32 N LIG 1 -7.058 0.411 -0.681 0.00 0.00 -0.311 N ATOM 33 C LIG 1 -7.758 0.432 0.525 0.00 0.00 +0.252 A ATOM 34 O LIG 1 -7.439 1.086 1.515 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 -8.983 -0.413 0.582 0.00 0.00 +0.070 A ATOM 36 C LIG 1 -9.352 -1.142 -0.479 0.00 0.00 +0.007 A ATOM 37 C LIG 1 -8.570 -1.120 -1.687 0.00 0.00 +0.018 A ATOM 38 C LIG 1 -7.468 -0.363 -1.756 0.00 0.00 +0.089 A ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 11