REMARK Name = BDB064647 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.695 -2.145 -1.513 0.00 0.00 -0.302 N ATOM 2 H LIG 1 0.473 -1.525 -0.743 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 1.889 -2.822 -1.422 0.00 0.00 +0.234 C ATOM 4 O LIG 1 2.135 -3.824 -2.091 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.850 -2.304 -0.331 0.00 0.00 +0.164 C ATOM 6 N LIG 1 2.450 -1.012 0.244 0.00 0.00 -0.287 N ATOM 7 C LIG 1 2.775 0.173 -0.387 0.00 0.00 +0.222 C ATOM 8 O LIG 1 3.334 0.170 -1.484 0.00 0.00 -0.275 OA ATOM 9 C LIG 1 1.947 -1.169 1.603 0.00 0.00 +0.140 C ATOM 10 C LIG 1 1.796 -2.676 1.798 0.00 0.00 +0.134 C ATOM 11 C LIG 1 2.857 -3.255 0.865 0.00 0.00 +0.065 C BRANCH 10 12 ATOM 12 O LIG 1 2.042 -3.057 3.140 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 1.877 -4.015 3.200 0.00 0.00 +0.210 HD ENDBRANCH 10 12 BRANCH 7 14 ATOM 14 C LIG 1 2.439 1.452 0.362 0.00 0.00 +0.153 C BRANCH 14 15 ATOM 15 C LIG 1 2.497 2.687 -0.494 0.00 0.00 +0.072 A ATOM 16 N LIG 1 1.325 3.320 -0.737 0.00 0.00 -0.154 NA ATOM 17 N LIG 1 1.301 4.454 -1.496 0.00 0.00 -0.157 NA ATOM 18 C LIG 1 2.454 4.937 -1.997 0.00 0.00 +0.135 A ATOM 19 C LIG 1 3.672 4.331 -1.769 0.00 0.00 +0.023 A ATOM 20 C LIG 1 3.695 3.179 -0.995 0.00 0.00 +0.027 A ENDBRANCH 14 15 ENDBRANCH 7 14 ENDBRANCH 3 5 BRANCH 1 21 ATOM 21 C LIG 1 -0.427 -2.688 -2.266 0.00 0.00 +0.163 C BRANCH 21 25 ATOM 22 N LIG 1 -1.983 -4.594 -2.095 0.00 0.00 -0.328 N ATOM 23 H LIG 1 -2.351 -5.365 -1.549 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -1.825 -4.781 -3.077 0.00 0.00 +0.145 HD ATOM 25 C LIG 1 -1.138 -3.760 -1.415 0.00 0.00 +0.231 C ATOM 26 O LIG 1 -1.013 -3.871 -0.197 0.00 0.00 -0.274 OA ENDBRANCH 21 25 BRANCH 21 27 ATOM 27 C LIG 1 -1.406 -1.593 -2.731 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 -1.880 -0.665 -1.633 0.00 0.00 -0.045 A ATOM 29 C LIG 1 -2.916 -1.040 -0.772 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -3.314 -0.197 0.272 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -2.694 1.045 0.482 0.00 0.00 -0.018 A ATOM 32 C LIG 1 -1.668 1.417 -0.399 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -1.263 0.577 -1.440 0.00 0.00 +0.004 A BRANCH 31 34 ATOM 34 C LIG 1 -3.105 1.925 1.591 0.00 0.00 -0.018 A ATOM 35 C LIG 1 -3.360 3.291 1.379 0.00 0.00 +0.008 A ATOM 36 C LIG 1 -3.747 4.127 2.431 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -3.885 3.612 3.717 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -3.635 2.263 3.952 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -3.249 1.428 2.898 0.00 0.00 +0.008 A ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 1 21 TORSDOF 9