REMARK Name = BDB044582 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.355 -1.100 0.394 0.00 0.00 +0.161 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -3.205 0.416 -0.193 0.00 0.00 -0.301 N ATOM 3 H LIG 1 -3.681 -0.048 0.574 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -2.017 -0.139 -0.618 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.536 0.082 -1.729 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.080 1.118 -1.138 0.00 0.00 +0.186 C BRANCH 6 7 ATOM 7 C LIG 1 -4.996 0.097 -1.825 0.00 0.00 +0.328 C ATOM 8 O LIG 1 -5.140 -1.066 -1.465 0.00 0.00 -0.249 OA BRANCH 7 10 ATOM 9 C LIG 1 -6.493 -0.225 -3.596 0.00 0.00 +0.280 C ATOM 10 O LIG 1 -5.634 0.668 -2.887 0.00 0.00 -0.467 OA ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 -4.887 2.239 -0.463 0.00 0.00 +0.069 C BRANCH 11 12 ATOM 12 C LIG 1 -5.709 1.800 0.729 0.00 0.00 -0.045 A ATOM 13 C LIG 1 -7.004 1.292 0.558 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -7.746 0.865 1.661 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -7.204 0.943 2.942 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -5.920 1.452 3.124 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -5.176 1.879 2.024 0.00 0.00 +0.004 A ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 18 ATOM 18 N LIG 1 0.053 -1.237 0.022 0.00 0.00 -0.304 N ATOM 19 H LIG 1 0.209 -1.435 -0.961 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 1.017 -0.464 0.634 0.00 0.00 +0.216 C ATOM 21 O LIG 1 0.809 0.222 1.630 0.00 0.00 -0.276 OA BRANCH 20 22 ATOM 22 C LIG 1 2.363 -0.532 -0.058 0.00 0.00 +0.127 C BRANCH 22 23 ATOM 23 C LIG 1 3.462 0.098 0.803 0.00 0.00 +0.125 C BRANCH 23 24 ATOM 24 O LIG 1 3.255 1.508 0.888 0.00 0.00 -0.391 OA ATOM 25 H LIG 1 2.408 1.631 1.366 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 4.844 -0.156 0.181 0.00 0.00 +0.050 C BRANCH 26 27 ATOM 27 C LIG 1 6.024 0.457 0.964 0.00 0.00 +0.053 C BRANCH 27 28 ATOM 28 N LIG 1 6.124 -0.104 2.319 0.00 0.00 -0.327 NA ATOM 29 H LIG 1 6.087 -1.121 2.285 0.00 0.00 +0.118 HD ATOM 30 H LIG 1 5.326 0.205 2.872 0.00 0.00 +0.118 HD ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 C LIG 1 7.382 0.200 0.272 0.00 0.00 +0.021 C BRANCH 31 32 ATOM 32 C LIG 1 7.537 0.770 -1.153 0.00 0.00 -0.016 C ATOM 33 C LIG 1 7.307 2.280 -1.210 0.00 0.00 +0.007 C ATOM 34 C LIG 1 8.934 0.440 -1.690 0.00 0.00 +0.007 C ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 1 18 BRANCH 1 35 ATOM 35 C LIG 1 -2.089 -2.459 0.441 0.00 0.00 +0.012 C ATOM 36 C LIG 1 -2.015 -3.237 -0.877 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -1.555 -3.325 1.587 0.00 0.00 +0.009 C ENDBRANCH 1 35 TORSDOF 16