REMARK Name = BDB010819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.646 2.765 -0.919 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -0.143 1.475 -0.790 0.00 0.00 -0.321 N ATOM 3 C LIG 1 1.030 1.554 -0.057 0.00 0.00 +0.128 A ATOM 4 C LIG 1 1.093 2.887 0.320 0.00 0.00 +0.184 A ATOM 5 N LIG 1 2.063 3.428 1.072 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 2.996 2.530 1.405 0.00 0.00 +0.203 A ATOM 7 N LIG 1 3.043 1.229 1.075 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 2.059 0.687 0.327 0.00 0.00 +0.149 A ATOM 9 N LIG 1 0.064 3.611 -0.192 0.00 0.00 -0.210 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 4.103 3.052 2.237 0.00 0.00 +0.220 A ATOM 11 N LIG 1 4.112 4.352 2.576 0.00 0.00 -0.269 N ATOM 12 H LIG 1 3.432 5.051 2.324 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 5.207 4.554 3.319 0.00 0.00 +0.440 A ATOM 14 O LIG 1 5.555 5.614 3.812 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 5.878 3.361 3.438 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 5.113 2.393 2.707 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 N LIG 1 2.137 -0.653 -0.036 0.00 0.00 -0.324 N ATOM 18 H LIG 1 1.236 -1.096 -0.130 0.00 0.00 +0.148 HD BRANCH 17 19 ATOM 19 C LIG 1 3.141 -1.496 0.632 0.00 0.00 +0.072 C ATOM 20 C LIG 1 4.480 -1.363 -0.096 0.00 0.00 +0.028 C BRANCH 19 21 ATOM 21 C LIG 1 2.631 -2.947 0.657 0.00 0.00 +0.009 C ATOM 22 C LIG 1 2.582 -3.809 -0.639 0.00 0.00 +0.005 C ATOM 23 C LIG 1 2.830 -5.037 0.264 0.00 0.00 +0.001 C ATOM 24 C LIG 1 3.515 -4.076 1.261 0.00 0.00 +0.005 C ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 25 ATOM 25 C LIG 1 -1.801 3.205 -1.794 0.00 0.00 +0.214 C BRANCH 25 26 ATOM 26 C LIG 1 -3.169 2.760 -1.299 0.00 0.00 -0.012 A ATOM 27 C LIG 1 -4.098 2.139 -2.150 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -5.356 1.756 -1.678 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -5.709 2.000 -0.353 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.810 2.635 0.500 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -3.553 3.019 0.030 0.00 0.00 +0.006 A ENDBRANCH 25 26 BRANCH 25 33 ATOM 32 C LIG 1 -0.780 3.670 -3.887 0.00 0.00 +0.195 C ATOM 33 O LIG 1 -1.536 2.736 -3.125 0.00 0.00 -0.367 OA ENDBRANCH 25 33 ENDBRANCH 1 25 BRANCH 2 34 ATOM 34 C LIG 1 -0.711 0.272 -1.373 0.00 0.00 +0.127 C BRANCH 34 35 ATOM 35 C LIG 1 -1.808 -0.424 -0.536 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -1.455 -0.610 0.952 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -2.319 -1.692 1.590 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -2.040 -3.068 0.961 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -3.246 -3.989 1.151 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -1.635 -2.967 -0.520 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -2.242 -1.747 -1.205 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 9