REMARK Name = BDB022686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.217 3.200 1.191 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -1.762 3.799 0.582 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.683 1.901 1.108 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -1.059 0.802 1.724 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -1.597 -0.453 1.609 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -0.780 -1.290 2.344 0.00 0.00 +0.019 A ATOM 7 C LIG 1 0.219 -0.426 2.858 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -2.724 -0.650 0.880 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -3.268 0.402 0.323 0.00 0.00 +0.220 A ATOM 10 N LIG 1 0.049 0.849 2.500 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -2.782 1.687 0.434 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -0.936 -2.766 2.549 0.00 0.00 +0.018 C ATOM 13 C LIG 1 0.257 -3.543 1.992 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -1.161 -3.108 4.024 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -4.401 0.185 -0.409 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -4.760 -0.751 -0.264 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -5.384 1.218 -0.697 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -6.226 1.498 0.552 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -7.597 2.011 0.152 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -8.337 1.070 -0.625 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -7.554 0.167 -1.404 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -6.252 0.785 -1.886 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.181 3.581 1.233 0.00 0.00 +0.139 C BRANCH 23 26 ATOM 24 C LIG 1 2.515 1.981 -1.342 0.00 0.00 +0.034 A ATOM 25 C LIG 1 1.859 2.275 -0.139 0.00 0.00 +0.028 A ATOM 26 C LIG 1 0.872 3.271 -0.073 0.00 0.00 -0.029 A ATOM 27 C LIG 1 0.540 3.970 -1.241 0.00 0.00 +0.005 A ATOM 28 C LIG 1 1.182 3.676 -2.443 0.00 0.00 +0.002 A ATOM 29 C LIG 1 2.166 2.687 -2.493 0.00 0.00 +0.023 A BRANCH 24 31 ATOM 30 C LIG 1 4.276 0.515 -2.346 0.00 0.00 +0.241 C ATOM 31 N LIG 1 3.515 0.995 -1.303 0.00 0.00 -0.284 N ATOM 32 H LIG 1 3.693 0.552 -0.399 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 4.179 0.784 -3.536 0.00 0.00 -0.273 OA BRANCH 30 34 ATOM 34 C LIG 1 5.345 -0.469 -1.891 0.00 0.00 +0.114 C ATOM 35 C LIG 1 6.527 0.113 -1.118 0.00 0.00 +0.038 C ATOM 36 C LIG 1 6.730 -0.345 -2.523 0.00 0.00 +0.038 C BRANCH 34 38 ATOM 37 C LIG 1 4.297 -1.983 -0.271 0.00 0.00 +0.239 C ATOM 38 N LIG 1 4.859 -1.800 -1.524 0.00 0.00 -0.287 N ATOM 39 C LIG 1 4.790 -2.781 -2.602 0.00 0.00 +0.133 C ATOM 40 O LIG 1 4.076 -1.059 0.513 0.00 0.00 -0.271 OA BRANCH 37 42 ATOM 41 C LIG 1 4.825 -4.349 0.190 0.00 0.00 +0.013 C ATOM 42 C LIG 1 3.922 -3.361 0.128 0.00 0.00 +0.060 C ENDBRANCH 37 42 ENDBRANCH 34 38 ENDBRANCH 30 34 ENDBRANCH 24 31 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 10