REMARK Name = BDB031458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.418 -1.067 0.686 0.00 0.00 -0.016 A ATOM 2 C LIG 1 -2.656 -1.251 -0.479 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -1.522 -0.476 -0.651 0.00 0.00 +0.045 A ATOM 4 C LIG 1 -0.573 -0.475 -1.771 0.00 0.00 +0.250 C ATOM 5 N LIG 1 0.405 0.453 -1.478 0.00 0.00 -0.256 N ATOM 6 C LIG 1 0.165 1.141 -0.214 0.00 0.00 +0.192 C ATOM 7 O LIG 1 -0.674 -1.177 -2.758 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.101 0.472 0.278 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -1.829 0.672 1.438 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -2.980 -0.102 1.635 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.072 2.650 -0.426 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -0.981 3.115 -1.401 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -1.206 4.482 -1.583 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.529 5.407 -0.794 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -0.806 7.090 -1.019 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 0.370 4.977 0.176 0.00 0.00 +0.020 A ATOM 17 C LIG 1 0.595 3.609 0.360 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 -5.305 -2.562 -0.244 0.00 0.00 +0.046 C ATOM 19 C LIG 1 -4.678 -1.882 0.980 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -4.391 -2.934 2.057 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 -5.681 -0.998 1.499 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 -5.700 -0.217 0.919 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 1.272 0.953 0.666 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 1.533 -0.367 1.123 0.00 0.00 +0.166 C BRANCH 24 25 ATOM 25 C LIG 1 2.805 -0.327 1.910 0.00 0.00 +0.015 C ATOM 26 C LIG 1 3.113 -1.393 2.929 0.00 0.00 +0.006 C ATOM 27 C LIG 1 2.788 0.005 3.380 0.00 0.00 +0.006 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 28 ATOM 28 C LIG 1 1.503 0.785 -2.373 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 C LIG 1 2.709 -0.117 -2.223 0.00 0.00 +0.059 A ATOM 30 N LIG 1 3.807 0.402 -1.615 0.00 0.00 -0.257 NA ATOM 31 C LIG 1 4.887 -0.403 -1.470 0.00 0.00 +0.130 A ATOM 32 C LIG 1 4.933 -1.719 -1.901 0.00 0.00 +0.070 A ATOM 33 C LIG 1 3.803 -2.240 -2.526 0.00 0.00 +0.022 A ATOM 34 C LIG 1 2.678 -1.431 -2.691 0.00 0.00 +0.026 A BRANCH 32 35 ATOM 35 C LIG 1 6.109 -2.504 -1.708 0.00 0.00 +0.101 C ATOM 36 N LIG 1 7.066 -3.139 -1.548 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 9