REMARK Name = BDB042103 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.257 -1.771 -0.191 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 0.453 -1.208 0.912 0.00 0.00 +0.091 C ATOM 3 C LIG 1 -0.844 -0.675 0.256 0.00 0.00 -0.013 C ATOM 4 C LIG 1 -2.096 -1.348 0.885 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -3.365 -0.474 0.831 0.00 0.00 +0.086 C ATOM 6 N LIG 1 -3.346 0.386 -0.344 0.00 0.00 -0.292 NA ATOM 7 C LIG 1 -2.267 1.379 -0.288 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -0.992 0.849 0.396 0.00 0.00 +0.023 C ATOM 9 C LIG 1 -0.681 -1.083 -1.226 0.00 0.00 +0.023 C ATOM 10 C LIG 1 0.291 -2.243 -1.182 0.00 0.00 +0.085 C ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 2.159 -2.843 0.240 0.00 0.00 +0.120 C BRANCH 11 17 ATOM 12 N LIG 1 5.356 0.278 -0.426 0.00 0.00 -0.282 N ATOM 13 C LIG 1 6.003 0.063 0.777 0.00 0.00 +0.248 C ATOM 14 O LIG 1 7.003 0.607 1.200 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 5.242 -0.972 1.491 0.00 0.00 +0.042 A ATOM 16 C LIG 1 4.169 -1.357 0.688 0.00 0.00 -0.014 A ATOM 17 C LIG 1 3.292 -2.354 1.109 0.00 0.00 -0.028 A ATOM 18 C LIG 1 3.531 -2.930 2.373 0.00 0.00 +0.005 A ATOM 19 C LIG 1 4.614 -2.521 3.176 0.00 0.00 +0.001 A ATOM 20 C LIG 1 5.491 -1.531 2.732 0.00 0.00 +0.013 A ATOM 21 C LIG 1 4.170 -0.554 -0.575 0.00 0.00 +0.145 C BRANCH 12 28 ATOM 22 O LIG 1 9.466 3.059 -0.941 0.00 0.00 -0.275 OA ATOM 23 C LIG 1 8.393 2.480 -1.110 0.00 0.00 +0.219 C ATOM 24 N LIG 1 7.202 3.123 -0.867 0.00 0.00 -0.255 N ATOM 25 H LIG 1 7.282 4.053 -0.479 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 5.928 2.616 -0.944 0.00 0.00 +0.240 C ATOM 27 O LIG 1 4.965 3.277 -0.549 0.00 0.00 -0.273 OA ATOM 28 C LIG 1 5.787 1.188 -1.481 0.00 0.00 +0.163 C ATOM 29 C LIG 1 7.015 0.722 -2.264 0.00 0.00 +0.041 C ATOM 30 C LIG 1 8.326 1.041 -1.566 0.00 0.00 +0.098 C ENDBRANCH 12 28 ENDBRANCH 11 17 ENDBRANCH 1 11 BRANCH 6 31 ATOM 31 C LIG 1 -4.652 0.951 -0.772 0.00 0.00 +0.117 C BRANCH 31 32 ATOM 32 C LIG 1 -5.551 -0.067 -1.510 0.00 0.00 -0.026 A ATOM 33 C LIG 1 -5.046 -1.284 -2.004 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -5.862 -2.180 -2.702 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.195 -1.870 -2.940 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.713 -0.658 -2.493 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.897 0.241 -1.799 0.00 0.00 +0.005 A ENDBRANCH 31 32 BRANCH 31 38 ATOM 38 C LIG 1 -5.372 1.753 0.325 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -5.284 3.159 0.339 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -5.949 3.909 1.313 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.717 3.267 2.286 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -6.816 1.875 2.289 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -6.150 1.125 1.317 0.00 0.00 +0.005 A ENDBRANCH 31 38 ENDBRANCH 6 31 TORSDOF 6