REMARK Name = BDB064656 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.028 -0.558 -1.758 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.794 -0.499 -0.406 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.512 -0.836 0.243 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.130 -0.331 -2.571 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.930 -0.587 -0.270 0.00 0.00 +0.244 C ATOM 6 N LIG 1 -3.565 -0.329 -1.581 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -2.430 -1.048 -2.189 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -2.604 -0.851 -3.706 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -4.096 -0.641 -3.874 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -4.477 0.148 -2.620 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -3.271 -1.375 0.415 0.00 0.00 -0.273 OA BRANCH 9 12 ATOM 12 O LIG 1 -4.771 -1.897 -3.874 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -4.477 -2.395 -4.657 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -5.143 0.180 0.323 0.00 0.00 +0.233 C BRANCH 14 16 ATOM 15 C LIG 1 -3.784 2.340 0.442 0.00 0.00 +0.013 C ATOM 16 C LIG 1 -4.727 1.393 1.215 0.00 0.00 -0.004 C ATOM 17 C LIG 1 -4.022 0.954 2.513 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -5.991 2.195 1.599 0.00 0.00 +0.013 C ENDBRANCH 14 16 BRANCH 14 19 ATOM 19 N LIG 1 -5.970 -0.764 1.115 0.00 0.00 -0.097 NA ATOM 20 N LIG 1 -6.431 -1.740 0.496 0.00 0.00 -0.166 NA ATOM 21 N LIG 1 -6.866 -2.623 -0.078 0.00 0.00 +0.068 NA ENDBRANCH 14 19 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 22 ATOM 22 C LIG 1 0.529 -0.187 0.131 0.00 0.00 +0.163 C BRANCH 22 23 ATOM 23 C LIG 1 0.379 0.314 1.575 0.00 0.00 +0.231 C ATOM 24 O LIG 1 -0.532 -0.025 2.324 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 1.355 1.162 2.022 0.00 0.00 -0.328 N ATOM 26 H LIG 1 1.325 1.393 3.007 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 2.255 1.212 1.563 0.00 0.00 +0.145 HD ENDBRANCH 22 23 BRANCH 22 28 ATOM 28 C LIG 1 1.446 -1.422 0.089 0.00 0.00 +0.067 C BRANCH 28 29 ATOM 29 C LIG 1 2.906 -1.104 0.312 0.00 0.00 -0.045 A ATOM 30 C LIG 1 3.634 -0.404 -0.656 0.00 0.00 +0.004 A ATOM 31 C LIG 1 4.980 -0.086 -0.439 0.00 0.00 +0.009 A ATOM 32 C LIG 1 5.634 -0.463 0.746 0.00 0.00 -0.018 A ATOM 33 C LIG 1 4.894 -1.172 1.707 0.00 0.00 +0.009 A ATOM 34 C LIG 1 3.548 -1.490 1.496 0.00 0.00 +0.004 A BRANCH 32 35 ATOM 35 C LIG 1 7.051 -0.127 0.973 0.00 0.00 -0.018 A ATOM 36 C LIG 1 7.465 0.518 2.151 0.00 0.00 +0.008 A ATOM 37 C LIG 1 8.811 0.839 2.365 0.00 0.00 +0.001 A ATOM 38 C LIG 1 9.767 0.521 1.404 0.00 0.00 +0.000 A ATOM 39 C LIG 1 9.380 -0.118 0.228 0.00 0.00 +0.001 A ATOM 40 C LIG 1 8.034 -0.437 0.014 0.00 0.00 +0.008 A ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 22 28 ENDBRANCH 2 22 TORSDOF 10