REMARK Name = BDB005444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.336 0.609 -0.447 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.284 -0.192 -0.917 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.837 0.298 -0.321 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.304 0.080 -0.279 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.683 1.210 0.634 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.579 1.993 1.052 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.558 3.010 1.725 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.441 1.358 0.436 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.897 1.544 0.389 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.034 1.524 0.935 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.468 1.859 2.236 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.581 1.831 3.453 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.819 2.204 2.445 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.740 2.177 1.401 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.316 1.811 0.132 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -7.442 1.766 -1.168 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.979 1.488 -0.103 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.725 -1.266 0.307 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -3.662 -2.120 -0.322 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -4.359 -1.786 -1.614 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.026 -3.329 0.307 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -3.465 -3.703 1.526 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.925 -5.188 2.260 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.542 -2.878 2.151 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.182 -1.672 1.551 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 3.225 0.787 -2.089 0.00 0.00 +0.131 A ATOM 27 C LIG 1 2.743 0.455 -0.811 0.00 0.00 +0.060 A ATOM 28 C LIG 1 3.645 -0.011 0.153 0.00 0.00 +0.028 A ATOM 29 C LIG 1 4.996 -0.161 -0.171 0.00 0.00 +0.038 A ATOM 30 C LIG 1 5.459 0.119 -1.462 0.00 0.00 +0.016 A ATOM 31 C LIG 1 4.569 0.596 -2.423 0.00 0.00 +0.047 A BRANCH 29 32 ATOM 32 C LIG 1 5.918 -0.699 0.850 0.00 0.00 +0.246 C ATOM 33 N LIG 1 7.029 0.058 1.220 0.00 0.00 -0.304 N ATOM 34 C LIG 1 7.952 -0.525 2.179 0.00 0.00 +0.132 C ATOM 35 C LIG 1 7.136 1.499 1.033 0.00 0.00 +0.132 C ATOM 36 O LIG 1 5.660 -1.810 1.306 0.00 0.00 -0.270 OA ENDBRANCH 29 32 BRANCH 26 38 ATOM 37 C LIG 1 2.278 2.656 -3.024 0.00 0.00 +0.277 C ATOM 38 O LIG 1 2.377 1.230 -3.074 0.00 0.00 -0.494 OA ENDBRANCH 26 38 ENDBRANCH 1 27 BRANCH 2 39 ATOM 39 C LIG 1 0.417 -1.299 -1.858 0.00 0.00 +0.083 C ATOM 40 C LIG 1 -0.447 -1.114 -3.103 0.00 0.00 +0.030 C ATOM 41 C LIG 1 0.192 -2.660 -1.203 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 6