REMARK Name = BDB025570 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.848 -2.487 -2.124 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -2.135 -1.776 -2.187 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.197 -0.618 -1.391 0.00 0.00 +0.241 C ATOM 4 O LIG 1 -1.482 0.346 -1.659 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 -2.374 -1.494 -3.615 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.091 -1.855 -4.382 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.028 -1.969 -3.301 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.693 -1.478 -0.480 0.00 0.00 -0.307 N ATOM 9 H LIG 1 0.469 -0.594 -0.933 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.118 -2.553 -0.770 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.312 -3.483 0.009 0.00 0.00 -0.274 OA BRANCH 8 19 ATOM 12 C LIG 1 5.370 0.419 0.347 0.00 0.00 -0.009 A ATOM 13 C LIG 1 5.010 -0.239 1.525 0.00 0.00 +0.013 A ATOM 14 C LIG 1 3.727 -0.807 1.707 0.00 0.00 -0.042 A ATOM 15 C LIG 1 3.495 -1.498 3.040 0.00 0.00 +0.035 C ATOM 16 C LIG 1 2.074 -1.652 3.595 0.00 0.00 +0.005 C ATOM 17 C LIG 1 1.142 -0.511 3.217 0.00 0.00 +0.002 C ATOM 18 C LIG 1 0.531 -0.690 1.827 0.00 0.00 +0.027 C ATOM 19 C LIG 1 1.420 -1.389 0.788 0.00 0.00 +0.103 C ATOM 20 C LIG 1 2.785 -0.730 0.656 0.00 0.00 -0.024 A ATOM 21 C LIG 1 3.156 -0.051 -0.520 0.00 0.00 +0.006 A ATOM 22 C LIG 1 4.425 0.516 -0.671 0.00 0.00 +0.009 A BRANCH 12 25 ATOM 23 C LIG 1 6.191 3.480 -0.312 0.00 0.00 +0.067 C ATOM 24 C LIG 1 7.083 2.304 -0.120 0.00 0.00 +0.053 A ATOM 25 C LIG 1 6.701 1.002 0.180 0.00 0.00 +0.042 A ATOM 26 S LIG 1 8.102 0.013 0.324 0.00 0.00 -0.075 S ATOM 27 C LIG 1 9.082 1.371 -0.027 0.00 0.00 +0.156 A ATOM 28 N LIG 1 8.452 2.503 -0.241 0.00 0.00 -0.252 NA ENDBRANCH 12 25 ENDBRANCH 8 19 ENDBRANCH 1 10 BRANCH 6 29 ATOM 29 O LIG 1 -1.224 -3.100 -5.066 0.00 0.00 -0.390 OA ATOM 30 H LIG 1 -1.644 -3.753 -4.480 0.00 0.00 +0.210 HD ENDBRANCH 6 29 BRANCH 3 31 ATOM 31 C LIG 1 -3.137 -0.717 -0.167 0.00 0.00 +0.200 C BRANCH 31 32 ATOM 32 N LIG 1 -2.925 0.423 0.726 0.00 0.00 -0.239 N ATOM 33 N LIG 1 -2.722 0.206 2.044 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 -2.604 1.389 2.635 0.00 0.00 -0.134 NA ATOM 35 C LIG 1 -2.751 2.350 1.681 0.00 0.00 +0.086 A ATOM 36 C LIG 1 -2.968 1.762 0.458 0.00 0.00 +0.134 A BRANCH 35 37 ATOM 37 C LIG 1 -2.666 3.861 1.992 0.00 0.00 +0.041 C ATOM 38 C LIG 1 -2.582 4.885 0.891 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -3.847 4.742 1.685 0.00 0.00 +0.010 C ENDBRANCH 35 37 ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 -4.657 -0.979 -0.475 0.00 0.00 -0.007 C ATOM 41 C LIG 1 -5.227 0.011 -1.504 0.00 0.00 +0.013 C ATOM 42 C LIG 1 -5.502 -0.868 0.818 0.00 0.00 +0.013 C ATOM 43 C LIG 1 -4.876 -2.413 -1.004 0.00 0.00 +0.013 C ENDBRANCH 31 40 ENDBRANCH 3 31 TORSDOF 8