REMARK Name = BDB010647 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.262 -0.493 -1.383 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.221 0.365 -1.075 0.00 0.00 -0.308 N ATOM 3 C LIG 1 0.762 1.456 -0.429 0.00 0.00 +0.115 A ATOM 4 C LIG 1 2.107 1.137 -0.315 0.00 0.00 +0.184 A ATOM 5 N LIG 1 3.022 1.904 0.301 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 2.492 3.024 0.811 0.00 0.00 +0.202 A ATOM 7 N LIG 1 1.212 3.436 0.745 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 0.311 2.661 0.100 0.00 0.00 +0.101 A ATOM 9 N LIG 1 2.403 -0.045 -0.920 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 3.447 3.901 1.524 0.00 0.00 +0.220 A ATOM 11 N LIG 1 4.740 3.544 1.593 0.00 0.00 -0.269 N ATOM 12 H LIG 1 5.166 2.720 1.200 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 5.373 4.499 2.286 0.00 0.00 +0.440 A ATOM 14 O LIG 1 6.563 4.519 2.555 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 4.455 5.454 2.646 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 3.193 5.020 2.123 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.046 3.184 0.017 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -1.595 3.591 -1.210 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -2.897 4.087 -1.272 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -3.559 4.546 -2.793 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -3.668 4.205 -0.119 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.127 3.835 1.111 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -1.824 3.336 1.177 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 1.785 -2.866 -1.591 0.00 0.00 +0.189 C ATOM 25 N LIG 1 1.063 -1.634 -2.099 0.00 0.00 -0.285 N ATOM 26 C LIG 1 1.282 -1.429 -3.562 0.00 0.00 +0.137 C ATOM 27 C LIG 1 1.613 -2.743 -4.280 0.00 0.00 +0.179 C ATOM 28 O LIG 1 2.825 -3.348 -3.808 0.00 0.00 -0.376 OA ATOM 29 C LIG 1 3.076 -3.101 -2.408 0.00 0.00 +0.192 C BRANCH 24 33 ATOM 30 C LIG 1 4.171 -2.460 2.625 0.00 0.00 +0.111 C ATOM 31 C LIG 1 3.068 -2.843 1.729 0.00 0.00 +0.214 A ATOM 32 O LIG 1 3.224 -2.571 0.399 0.00 0.00 -0.423 OA ATOM 33 C LIG 1 2.030 -3.013 -0.116 0.00 0.00 +0.240 A ATOM 34 N LIG 1 1.249 -3.542 0.805 0.00 0.00 -0.110 NA ATOM 35 N LIG 1 1.921 -3.425 2.004 0.00 0.00 -0.113 NA ENDBRANCH 24 33 ENDBRANCH 1 25 BRANCH 2 36 ATOM 36 C LIG 1 -1.181 0.111 -1.360 0.00 0.00 +0.128 C BRANCH 36 37 ATOM 37 C LIG 1 -2.028 -0.251 -0.127 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -1.621 -1.605 0.474 0.00 0.00 +0.005 C ATOM 39 C LIG 1 -2.516 -2.003 1.646 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -3.999 -2.002 1.259 0.00 0.00 -0.014 C ATOM 41 C LIG 1 -4.871 -2.353 2.463 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -4.404 -0.645 0.673 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -3.517 -0.255 -0.506 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 6