REMARK Name = BDB005344 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.692 -0.745 -0.975 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.029 -0.008 0.022 0.00 0.00 -0.320 N ATOM 3 C LIG 1 -0.291 -0.307 -0.126 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.600 -0.061 0.519 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.471 -0.917 -0.347 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.744 -1.619 -1.343 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.124 -2.458 -2.142 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.382 -1.173 -1.170 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.823 -1.408 -1.733 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.863 -1.081 -0.093 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.830 -1.180 -1.118 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.534 -1.012 -2.586 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.181 -1.398 -0.777 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.590 -1.461 0.552 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.648 -1.309 1.557 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.137 -1.368 3.206 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.302 -1.119 1.243 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.045 1.390 0.502 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.375 2.036 1.706 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.798 3.368 1.708 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.901 4.065 0.506 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.421 5.705 0.512 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.589 3.442 -0.698 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.166 2.110 -0.702 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 25 C LIG 1 5.792 -0.886 -1.721 0.00 0.00 +0.321 A ATOM 26 N LIG 1 5.388 -1.317 -0.516 0.00 0.00 -0.159 NA ATOM 27 C LIG 1 4.059 -1.274 -0.291 0.00 0.00 +0.231 A ATOM 28 C LIG 1 3.132 -0.789 -1.198 0.00 0.00 +0.097 A ATOM 29 C LIG 1 3.671 -0.401 -2.406 0.00 0.00 +0.133 A ATOM 30 N LIG 1 4.990 -0.426 -2.690 0.00 0.00 -0.202 NA BRANCH 25 32 ATOM 31 C LIG 1 7.950 -1.434 -1.015 0.00 0.00 +0.280 C ATOM 32 O LIG 1 7.132 -0.890 -2.040 0.00 0.00 -0.466 OA ENDBRANCH 25 32 BRANCH 27 33 ATOM 33 O LIG 1 3.582 -1.722 0.932 0.00 0.00 -0.479 OA ATOM 34 C LIG 1 4.573 -2.369 1.724 0.00 0.00 +0.279 C ENDBRANCH 27 33 ENDBRANCH 1 28 BRANCH 2 35 ATOM 35 C LIG 1 1.656 0.899 0.982 0.00 0.00 +0.111 C ATOM 36 C LIG 1 1.244 0.603 2.423 0.00 0.00 +0.033 C BRANCH 35 37 ATOM 37 C LIG 1 1.449 2.376 0.618 0.00 0.00 +0.180 C BRANCH 37 38 ATOM 38 O LIG 1 2.031 2.679 -0.647 0.00 0.00 -0.393 OA ATOM 39 H LIG 1 1.399 2.413 -1.339 0.00 0.00 +0.209 HD ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 2 35 TORSDOF 8