REMARK Name = BDB031144 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.032 -1.024 1.060 0.00 0.00 +0.143 A ATOM 2 N LIG 1 0.217 -0.809 -0.039 0.00 0.00 -0.226 NA ATOM 3 C LIG 1 -0.023 -1.991 -0.577 0.00 0.00 +0.129 A ATOM 4 N LIG 1 0.556 -2.982 0.178 0.00 0.00 -0.346 N ATOM 5 H LIG 1 0.515 -3.976 -0.006 0.00 0.00 +0.167 HD ATOM 6 C LIG 1 1.217 -2.386 1.213 0.00 0.00 +0.117 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -0.826 -2.289 -1.815 0.00 0.00 +0.145 C ATOM 8 N LIG 1 -1.496 -1.077 -2.289 0.00 0.00 -0.287 N ATOM 9 C LIG 1 -2.581 -0.409 -1.748 0.00 0.00 +0.237 C ATOM 10 O LIG 1 -2.973 0.640 -2.264 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 -0.829 -0.537 -3.463 0.00 0.00 +0.140 C ATOM 12 C LIG 1 0.453 -1.353 -3.613 0.00 0.00 +0.134 C ATOM 13 C LIG 1 0.072 -2.691 -2.984 0.00 0.00 +0.063 C BRANCH 12 14 ATOM 14 O LIG 1 0.836 -1.551 -4.963 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 1.006 -0.674 -5.353 0.00 0.00 +0.210 HD ENDBRANCH 12 14 BRANCH 9 16 ATOM 16 C LIG 1 -3.194 -0.956 -0.429 0.00 0.00 +0.164 C BRANCH 16 17 ATOM 17 N LIG 1 -2.671 -0.151 0.682 0.00 0.00 -0.304 N ATOM 18 H LIG 1 -1.668 -0.269 0.807 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -3.154 1.054 1.127 0.00 0.00 +0.211 C ATOM 20 O LIG 1 -4.202 1.578 0.777 0.00 0.00 -0.276 OA ATOM 21 C LIG 1 -2.268 1.712 2.155 0.00 0.00 +0.109 C ENDBRANCH 16 17 BRANCH 16 22 ATOM 22 C LIG 1 -4.717 -1.319 -0.500 0.00 0.00 -0.011 C ATOM 23 C LIG 1 -5.603 -0.308 -1.249 0.00 0.00 +0.013 C ATOM 24 C LIG 1 -5.293 -1.559 0.910 0.00 0.00 +0.013 C ATOM 25 C LIG 1 -4.843 -2.660 -1.274 0.00 0.00 +0.013 C ENDBRANCH 16 22 ENDBRANCH 9 16 ENDBRANCH 3 7 BRANCH 1 27 ATOM 26 N LIG 1 1.518 1.358 1.573 0.00 0.00 -0.295 N ATOM 27 C LIG 1 1.591 0.011 1.952 0.00 0.00 +0.266 C ATOM 28 O LIG 1 2.115 -0.327 3.016 0.00 0.00 -0.268 OA ATOM 29 C LIG 1 1.086 1.807 0.255 0.00 0.00 +0.132 C BRANCH 26 30 ATOM 30 C LIG 1 2.156 2.351 2.433 0.00 0.00 +0.143 C BRANCH 30 33 ATOM 31 C LIG 1 5.886 2.170 1.622 0.00 0.00 +0.120 A ATOM 32 C LIG 1 4.611 1.834 2.082 0.00 0.00 +0.050 A ATOM 33 C LIG 1 3.538 2.735 1.952 0.00 0.00 -0.027 A ATOM 34 C LIG 1 3.767 3.984 1.359 0.00 0.00 +0.005 A ATOM 35 C LIG 1 5.039 4.325 0.902 0.00 0.00 +0.004 A ATOM 36 C LIG 1 6.092 3.420 1.034 0.00 0.00 +0.045 A BRANCH 31 38 ATOM 37 C LIG 1 6.834 0.088 2.264 0.00 0.00 +0.277 C ATOM 38 O LIG 1 7.000 1.378 1.689 0.00 0.00 -0.495 OA ENDBRANCH 31 38 ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 1 27 TORSDOF 9