REMARK Name = BDB062650 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.001 1.239 -0.671 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -1.157 0.129 -0.488 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.107 0.631 -0.495 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.513 0.176 -0.395 0.00 0.00 +0.156 C ATOM 5 N LIG 1 2.191 1.474 -0.694 0.00 0.00 -0.277 N ATOM 6 C LIG 1 1.306 2.552 -0.869 0.00 0.00 +0.268 C ATOM 7 O LIG 1 1.585 3.717 -1.102 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.003 1.964 -0.749 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.292 2.347 -0.873 0.00 0.00 -0.222 NA ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 1.886 -0.389 0.959 0.00 0.00 -0.021 A ATOM 11 C LIG 1 2.546 -1.628 1.038 0.00 0.00 +0.007 A ATOM 12 C LIG 1 2.910 -2.167 2.275 0.00 0.00 +0.020 A ATOM 13 C LIG 1 2.614 -1.474 3.446 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 3.058 -2.140 4.968 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 1.960 -0.246 3.392 0.00 0.00 +0.020 A ATOM 16 C LIG 1 1.600 0.295 2.155 0.00 0.00 +0.007 A ENDBRANCH 4 10 BRANCH 1 20 ATOM 17 C LIG 1 -6.163 1.233 -0.952 0.00 0.00 +0.321 A ATOM 18 N LIG 1 -5.643 0.731 0.178 0.00 0.00 -0.159 NA ATOM 19 C LIG 1 -4.296 0.751 0.268 0.00 0.00 +0.231 A ATOM 20 C LIG 1 -3.458 1.214 -0.732 0.00 0.00 +0.097 A ATOM 21 C LIG 1 -4.118 1.726 -1.830 0.00 0.00 +0.133 A ATOM 22 N LIG 1 -5.460 1.732 -1.975 0.00 0.00 -0.202 NA BRANCH 17 24 ATOM 23 C LIG 1 -8.249 0.808 0.008 0.00 0.00 +0.280 C ATOM 24 O LIG 1 -7.528 1.243 -1.136 0.00 0.00 -0.466 OA ENDBRANCH 17 24 BRANCH 19 25 ATOM 25 O LIG 1 -3.709 0.265 1.422 0.00 0.00 -0.479 OA ATOM 26 C LIG 1 -4.640 -0.026 2.460 0.00 0.00 +0.279 C ENDBRANCH 19 25 ENDBRANCH 1 20 BRANCH 2 27 ATOM 27 C LIG 1 -1.565 -1.272 -0.448 0.00 0.00 +0.083 C ATOM 28 C LIG 1 -1.316 -1.928 0.909 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -0.943 -2.091 -1.581 0.00 0.00 +0.030 C ENDBRANCH 2 27 BRANCH 5 30 ATOM 30 C LIG 1 3.635 1.652 -0.842 0.00 0.00 +0.105 C ATOM 31 C LIG 1 4.288 2.051 0.486 0.00 0.00 +0.033 C BRANCH 30 32 ATOM 32 C LIG 1 4.289 0.495 -1.583 0.00 0.00 -0.026 A ATOM 33 C LIG 1 5.125 -0.443 -0.957 0.00 0.00 +0.025 A ATOM 34 C LIG 1 5.672 -1.501 -1.686 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 6.670 -2.655 -0.889 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 5.407 -1.640 -3.045 0.00 0.00 +0.020 A ATOM 37 C LIG 1 4.587 -0.714 -3.684 0.00 0.00 +0.002 A ATOM 38 C LIG 1 4.032 0.343 -2.959 0.00 0.00 +0.005 A ENDBRANCH 30 32 ENDBRANCH 5 30 TORSDOF 7