REMARK Name = BDB064665 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.599 2.060 -1.838 0.00 0.00 -0.302 N ATOM 2 H LIG 1 1.786 2.755 -1.120 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 0.598 1.134 -1.673 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.344 0.277 -2.517 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.101 1.211 -0.298 0.00 0.00 +0.164 C ATOM 6 N LIG 1 -1.317 0.404 -0.276 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -2.483 0.886 -0.833 0.00 0.00 +0.241 C ATOM 8 O LIG 1 -2.513 2.017 -1.325 0.00 0.00 -0.273 OA ATOM 9 C LIG 1 -1.062 -0.904 0.314 0.00 0.00 +0.140 C ATOM 10 C LIG 1 0.432 -0.911 0.652 0.00 0.00 +0.134 C ATOM 11 C LIG 1 0.773 0.573 0.776 0.00 0.00 +0.065 C BRANCH 10 12 ATOM 12 O LIG 1 0.697 -1.595 1.865 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 1.657 -1.538 2.025 0.00 0.00 +0.210 HD ENDBRANCH 10 12 BRANCH 7 14 ATOM 14 C LIG 1 -3.712 -0.021 -0.836 0.00 0.00 +0.197 C BRANCH 14 15 ATOM 15 N LIG 1 -4.659 0.467 0.167 0.00 0.00 -0.239 N ATOM 16 N LIG 1 -5.687 1.275 -0.158 0.00 0.00 -0.065 NA ATOM 17 N LIG 1 -6.388 1.500 0.946 0.00 0.00 -0.134 NA ATOM 18 C LIG 1 -5.796 0.810 1.960 0.00 0.00 +0.086 A ATOM 19 C LIG 1 -4.696 0.137 1.494 0.00 0.00 +0.134 A BRANCH 18 20 ATOM 20 C LIG 1 -6.297 0.802 3.420 0.00 0.00 +0.041 C ATOM 21 C LIG 1 -7.769 0.616 3.685 0.00 0.00 +0.010 C ATOM 22 C LIG 1 -6.804 -0.485 4.019 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 14 15 BRANCH 14 23 ATOM 23 C LIG 1 -4.325 -0.143 -2.243 0.00 0.00 +0.023 C ATOM 24 C LIG 1 -5.407 -1.243 -2.441 0.00 0.00 +0.006 C ATOM 25 C LIG 1 -4.291 -2.178 -2.944 0.00 0.00 +0.001 C ATOM 26 C LIG 1 -3.471 -0.920 -3.284 0.00 0.00 +0.006 C ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 3 5 BRANCH 1 27 ATOM 27 C LIG 1 2.449 2.111 -3.022 0.00 0.00 +0.163 C BRANCH 27 31 ATOM 28 N LIG 1 3.874 3.795 -4.132 0.00 0.00 -0.328 N ATOM 29 H LIG 1 3.591 3.427 -5.031 0.00 0.00 +0.145 HD ATOM 30 H LIG 1 4.309 4.710 -4.128 0.00 0.00 +0.145 HD ATOM 31 C LIG 1 3.239 3.429 -2.979 0.00 0.00 +0.231 C ATOM 32 O LIG 1 3.329 4.127 -1.970 0.00 0.00 -0.274 OA ENDBRANCH 27 31 BRANCH 27 33 ATOM 33 C LIG 1 3.383 0.892 -3.186 0.00 0.00 +0.067 C BRANCH 33 34 ATOM 34 C LIG 1 3.961 0.325 -1.905 0.00 0.00 -0.045 A ATOM 35 C LIG 1 3.644 -0.984 -1.521 0.00 0.00 +0.004 A ATOM 36 C LIG 1 4.132 -1.517 -0.324 0.00 0.00 +0.009 A ATOM 37 C LIG 1 4.951 -0.758 0.525 0.00 0.00 -0.018 A ATOM 38 C LIG 1 5.286 0.543 0.119 0.00 0.00 +0.009 A ATOM 39 C LIG 1 4.805 1.077 -1.082 0.00 0.00 +0.004 A BRANCH 37 40 ATOM 40 C LIG 1 5.434 -1.307 1.803 0.00 0.00 -0.018 A ATOM 41 C LIG 1 6.086 -2.550 1.859 0.00 0.00 +0.008 A ATOM 42 C LIG 1 6.537 -3.073 3.075 0.00 0.00 +0.001 A ATOM 43 C LIG 1 6.341 -2.362 4.256 0.00 0.00 +0.000 A ATOM 44 C LIG 1 5.697 -1.128 4.223 0.00 0.00 +0.001 A ATOM 45 C LIG 1 5.250 -0.605 3.006 0.00 0.00 +0.008 A ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 27 33 ENDBRANCH 1 27 TORSDOF 11