REMARK Name = LIG001017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.943 -0.606 -0.851 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.134 -0.364 -1.672 0.00 0.00 -0.288 N ATOM 3 C LIG 1 1.488 -0.672 -1.230 0.00 0.00 +0.162 C ATOM 4 C LIG 1 2.294 -0.764 -2.526 0.00 0.00 +0.033 C ATOM 5 C LIG 1 1.564 0.202 -3.456 0.00 0.00 +0.021 C ATOM 6 C LIG 1 0.102 0.014 -3.075 0.00 0.00 +0.109 C ATOM 7 O LIG 1 -0.800 -1.124 0.263 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.039 0.450 -0.324 0.00 0.00 +0.234 C ATOM 9 N LIG 1 3.148 0.076 0.406 0.00 0.00 -0.307 N ATOM 10 H LIG 1 3.536 -0.852 0.300 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 1.575 1.587 -0.293 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 3.858 1.010 1.268 0.00 0.00 +0.103 C ATOM 13 C LIG 1 4.556 0.268 2.398 0.00 0.00 -0.024 A ATOM 14 C LIG 1 5.879 0.572 2.774 0.00 0.00 -0.042 A ATOM 15 C LIG 1 6.482 -0.138 3.824 0.00 0.00 +0.004 A ATOM 16 C LIG 1 5.774 -1.112 4.526 0.00 0.00 +0.000 A ATOM 17 C LIG 1 4.453 -1.387 4.187 0.00 0.00 +0.000 A ATOM 18 C LIG 1 6.686 1.622 2.051 0.00 0.00 +0.035 C ATOM 19 C LIG 1 5.812 2.608 1.283 0.00 0.00 +0.007 C ATOM 20 C LIG 1 3.847 -0.698 3.137 0.00 0.00 +0.006 A ATOM 21 C LIG 1 4.819 1.852 0.412 0.00 0.00 +0.027 C ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 22 ATOM 22 C LIG 1 -2.337 -0.144 -1.337 0.00 0.00 +0.162 C BRANCH 22 23 ATOM 23 C LIG 1 -2.538 1.369 -1.081 0.00 0.00 +0.018 C ATOM 24 C LIG 1 -2.548 1.751 0.411 0.00 0.00 +0.006 C ATOM 25 C LIG 1 -2.748 3.254 0.605 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -4.012 3.747 -0.090 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -4.022 3.370 -1.568 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -3.821 1.870 -1.769 0.00 0.00 +0.006 C ENDBRANCH 22 23 BRANCH 22 30 ATOM 29 C LIG 1 -3.760 -2.152 -1.218 0.00 0.00 +0.230 C ATOM 30 N LIG 1 -3.333 -0.966 -0.651 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -3.255 -0.968 0.360 0.00 0.00 +0.150 HD ATOM 32 O LIG 1 -3.486 -2.483 -2.371 0.00 0.00 -0.274 OA BRANCH 29 33 ATOM 33 C LIG 1 -4.574 -3.053 -0.259 0.00 0.00 +0.137 C ATOM 34 C LIG 1 -3.597 -4.016 0.414 0.00 0.00 +0.034 C BRANCH 33 36 ATOM 35 C LIG 1 -6.431 -4.658 -0.274 0.00 0.00 +0.101 C ATOM 36 N LIG 1 -5.645 -3.704 -1.034 0.00 0.00 -0.309 NA ATOM 37 H LIG 1 -5.226 -4.152 -1.853 0.00 0.00 +0.122 HD ENDBRANCH 33 36 ENDBRANCH 29 33 ENDBRANCH 22 30 ENDBRANCH 1 22 TORSDOF 7