REMARK Name = BDB054295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.651 0.259 -1.002 0.00 0.00 +0.054 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -3.274 2.037 -0.579 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -3.063 0.697 -0.249 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -1.796 0.121 -0.397 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -0.717 0.879 -0.865 0.00 0.00 -0.046 A ATOM 6 C LIG 1 -0.921 2.231 -1.160 0.00 0.00 +0.005 A ATOM 7 C LIG 1 -2.187 2.805 -1.010 0.00 0.00 +0.023 A BRANCH 2 11 ATOM 8 N LIG 1 -6.016 0.947 -0.709 0.00 0.00 -0.269 N ATOM 9 H LIG 1 -5.331 0.597 -1.362 0.00 0.00 +0.156 HD ATOM 10 C LIG 1 -5.787 2.227 -0.282 0.00 0.00 +0.308 C ATOM 11 N LIG 1 -4.510 2.696 -0.445 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.480 3.705 -0.368 0.00 0.00 +0.156 HD ATOM 13 O LIG 1 -6.633 3.003 0.155 0.00 0.00 -0.252 OA BRANCH 8 18 ATOM 14 C LIG 1 -10.695 -2.322 -0.263 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -9.466 -1.467 -0.348 0.00 0.00 -0.050 A ATOM 16 C LIG 1 -8.399 -1.836 -1.172 0.00 0.00 +0.005 A ATOM 17 C LIG 1 -7.269 -1.019 -1.274 0.00 0.00 +0.023 A ATOM 18 C LIG 1 -7.193 0.187 -0.568 0.00 0.00 +0.035 A ATOM 19 C LIG 1 -8.260 0.558 0.250 0.00 0.00 +0.023 A ATOM 20 C LIG 1 -9.392 -0.259 0.352 0.00 0.00 +0.005 A ENDBRANCH 8 18 ENDBRANCH 2 11 ENDBRANCH 1 5 BRANCH 1 21 ATOM 21 C LIG 1 1.447 0.318 0.308 0.00 0.00 +0.107 C BRANCH 21 22 ATOM 22 N LIG 1 2.763 -0.281 0.110 0.00 0.00 -0.328 N ATOM 23 H LIG 1 3.261 0.026 -0.721 0.00 0.00 +0.147 HD BRANCH 22 24 ATOM 24 C LIG 1 3.588 -0.329 1.234 0.00 0.00 +0.134 A ATOM 25 C LIG 1 4.985 -0.418 1.139 0.00 0.00 +0.098 A ATOM 26 C LIG 1 5.685 -0.487 2.332 0.00 0.00 +0.234 A ATOM 27 O LIG 1 7.020 -0.576 2.091 0.00 0.00 -0.435 OA ATOM 28 C LIG 1 7.201 -0.559 0.735 0.00 0.00 +0.157 A ATOM 29 N LIG 1 5.180 -0.475 3.572 0.00 0.00 -0.200 NA ATOM 30 C LIG 1 3.848 -0.387 3.552 0.00 0.00 +0.227 A ATOM 31 C LIG 1 5.969 -0.466 0.113 0.00 0.00 +0.099 A ATOM 32 CL LIG 1 5.628 -0.434 -1.556 0.00 0.00 -0.079 Cl ATOM 33 N LIG 1 3.044 -0.313 2.475 0.00 0.00 -0.220 NA BRANCH 28 34 ATOM 34 C LIG 1 8.594 -0.636 0.300 0.00 0.00 +0.019 A ATOM 35 C LIG 1 9.025 -0.024 -0.886 0.00 0.00 +0.011 A ATOM 36 C LIG 1 10.360 -0.108 -1.292 0.00 0.00 +0.001 A ATOM 37 C LIG 1 11.285 -0.804 -0.517 0.00 0.00 +0.000 A ATOM 38 C LIG 1 10.876 -1.411 0.667 0.00 0.00 +0.001 A ATOM 39 C LIG 1 9.542 -1.326 1.072 0.00 0.00 +0.011 A ENDBRANCH 28 34 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 7