REMARK Name = BDB031180 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.780 0.575 -0.416 0.00 0.00 +0.227 C ATOM 2 N LIG 1 -2.299 -0.377 0.457 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -1.267 -0.054 1.440 0.00 0.00 +0.144 C ATOM 4 C LIG 1 -1.372 -1.177 2.466 0.00 0.00 +0.063 C ATOM 5 C LIG 1 -1.771 -2.387 1.626 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -2.691 -1.777 0.562 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.303 1.716 -0.423 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.064 -0.012 0.745 0.00 0.00 +0.129 A ATOM 9 N LIG 1 0.435 1.066 -0.021 0.00 0.00 -0.346 N ATOM 10 H LIG 1 -0.165 1.864 -0.212 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 1.666 0.802 -0.552 0.00 0.00 +0.117 A ATOM 12 C LIG 1 2.019 -0.451 -0.085 0.00 0.00 +0.143 A ATOM 13 N LIG 1 0.996 -0.943 0.714 0.00 0.00 -0.226 NA BRANCH 12 14 ATOM 14 C LIG 1 3.230 -1.227 -0.386 0.00 0.00 +0.266 C ATOM 15 N LIG 1 4.369 -0.500 -0.703 0.00 0.00 -0.295 N ATOM 16 C LIG 1 4.834 0.722 -0.043 0.00 0.00 +0.117 C ATOM 17 C LIG 1 6.252 0.340 -0.518 0.00 0.00 +0.054 C ATOM 18 C LIG 1 5.712 -1.088 -0.726 0.00 0.00 +0.117 C ATOM 19 O LIG 1 3.239 -2.458 -0.371 0.00 0.00 -0.268 OA BRANCH 17 20 ATOM 20 C LIG 1 7.477 0.571 0.469 0.00 0.00 -0.041 A ATOM 21 C LIG 1 8.604 1.320 0.073 0.00 0.00 +0.004 A ATOM 22 C LIG 1 9.691 1.536 0.926 0.00 0.00 +0.000 A ATOM 23 C LIG 1 9.683 1.006 2.211 0.00 0.00 +0.000 A ATOM 24 C LIG 1 8.590 0.262 2.639 0.00 0.00 +0.000 A ATOM 25 C LIG 1 7.508 0.050 1.779 0.00 0.00 +0.004 A ENDBRANCH 17 20 ENDBRANCH 12 14 ENDBRANCH 3 8 BRANCH 5 26 ATOM 26 O LIG 1 -2.451 -3.340 2.429 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -2.331 -4.210 2.009 0.00 0.00 +0.210 HD ENDBRANCH 5 26 BRANCH 1 28 ATOM 28 C LIG 1 -3.925 0.169 -1.363 0.00 0.00 +0.146 C BRANCH 28 32 ATOM 29 C LIG 1 -7.126 0.401 0.424 0.00 0.00 +0.255 A ATOM 30 N LIG 1 -6.694 1.663 0.467 0.00 0.00 -0.040 NA ATOM 31 O LIG 1 -5.475 1.649 -0.196 0.00 0.00 -0.355 OA ATOM 32 C LIG 1 -5.203 0.380 -0.617 0.00 0.00 +0.153 A ATOM 33 C LIG 1 -6.235 -0.450 -0.246 0.00 0.00 +0.115 A BRANCH 29 35 ATOM 34 C LIG 1 -9.012 1.081 1.612 0.00 0.00 +0.279 C ATOM 35 O LIG 1 -8.301 0.025 0.975 0.00 0.00 -0.478 OA ENDBRANCH 29 35 ENDBRANCH 28 32 BRANCH 28 36 ATOM 36 C LIG 1 -3.882 0.971 -2.693 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -5.076 0.646 -3.602 0.00 0.00 +0.008 C ATOM 38 C LIG 1 -2.588 0.676 -3.467 0.00 0.00 +0.008 C ENDBRANCH 28 36 ENDBRANCH 1 28 TORSDOF 8