REMARK Name = BDB044632 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.384 0.384 -0.367 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -0.036 0.304 0.578 0.00 0.00 +0.153 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.546 0.491 -1.385 0.00 0.00 +0.110 C ATOM 4 C LIG 1 2.040 0.388 -1.023 0.00 0.00 +0.104 C ATOM 5 C LIG 1 2.585 -0.452 -2.198 0.00 0.00 +0.147 C ATOM 6 C LIG 1 4.017 -0.853 -1.996 0.00 0.00 +0.046 C ATOM 7 C LIG 1 4.504 -0.999 -0.754 0.00 0.00 +0.118 C ATOM 8 C LIG 1 3.651 -0.825 0.406 0.00 0.00 +0.042 C ATOM 9 N LIG 1 2.437 0.326 -3.429 0.00 0.00 -0.264 NA ATOM 10 C LIG 1 1.258 0.840 -3.549 0.00 0.00 +0.217 C ATOM 11 C LIG 1 2.478 -0.172 0.311 0.00 0.00 -0.010 C ATOM 12 N LIG 1 0.245 0.721 -2.631 0.00 0.00 -0.225 NA BRANCH 7 13 ATOM 13 O LIG 1 5.777 -1.460 -0.518 0.00 0.00 -0.492 OA BRANCH 13 14 ATOM 14 C LIG 1 6.674 -0.408 -0.130 0.00 0.00 +0.230 C BRANCH 14 15 ATOM 15 C LIG 1 7.476 0.060 -1.339 0.00 0.00 +0.056 C BRANCH 15 16 ATOM 16 C LIG 1 8.427 1.227 -1.054 0.00 0.00 +0.088 C BRANCH 16 17 ATOM 17 N LIG 1 9.557 1.000 -0.163 0.00 0.00 -0.298 NA ATOM 18 C LIG 1 10.421 -0.137 -0.479 0.00 0.00 +0.112 C ATOM 19 C LIG 1 11.617 -0.170 0.488 0.00 0.00 +0.175 C ATOM 20 O LIG 1 11.255 -0.274 1.872 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 9.877 0.011 2.127 0.00 0.00 +0.175 C ATOM 22 C LIG 1 9.321 1.167 1.274 0.00 0.00 +0.112 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 3 BRANCH 1 26 ATOM 23 C LIG 1 -4.632 0.276 -0.420 0.00 0.00 +0.035 A ATOM 24 C LIG 1 -3.922 0.436 0.766 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -2.521 0.461 0.755 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -1.789 0.318 -0.435 0.00 0.00 +0.032 A ATOM 27 C LIG 1 -2.514 0.161 -1.617 0.00 0.00 +0.025 A ATOM 28 C LIG 1 -3.917 0.134 -1.611 0.00 0.00 +0.025 A BRANCH 23 33 ATOM 29 O LIG 1 -6.692 0.887 1.638 0.00 0.00 -0.253 OA ATOM 30 C LIG 1 -6.943 0.490 0.509 0.00 0.00 +0.304 C ATOM 31 N LIG 1 -8.233 0.256 0.066 0.00 0.00 -0.296 N ATOM 32 H LIG 1 -8.317 -0.472 -0.627 0.00 0.00 +0.151 HD ATOM 33 N LIG 1 -6.037 0.231 -0.497 0.00 0.00 -0.269 N ATOM 34 H LIG 1 -6.436 0.145 -1.420 0.00 0.00 +0.156 HD BRANCH 31 35 ATOM 35 C LIG 1 -9.371 0.412 0.970 0.00 0.00 +0.074 C ATOM 36 C LIG 1 -10.665 0.608 0.163 0.00 0.00 +0.022 C ATOM 37 C LIG 1 -11.389 -0.712 -0.080 0.00 0.00 +0.002 C ATOM 38 C LIG 1 -11.798 -1.385 1.232 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -10.877 -1.044 2.405 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -9.450 -0.779 1.945 0.00 0.00 +0.022 C ENDBRANCH 31 35 ENDBRANCH 23 33 ENDBRANCH 1 26 TORSDOF 9