REMARK Name = BDB059212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.358 -0.198 0.050 0.00 0.00 +0.038 A ATOM 2 C LIG 1 4.764 -1.262 0.741 0.00 0.00 +0.047 A ATOM 3 C LIG 1 3.470 -1.139 1.257 0.00 0.00 +0.044 A ATOM 4 N LIG 1 2.982 -2.206 2.050 0.00 0.00 -0.285 N ATOM 5 H LIG 1 2.730 -1.919 2.992 0.00 0.00 +0.155 HD ATOM 6 C LIG 1 1.938 -3.017 1.649 0.00 0.00 +0.218 C ATOM 7 C LIG 1 1.812 -3.360 0.172 0.00 0.00 +0.100 C ATOM 8 C LIG 1 0.514 -4.114 -0.148 0.00 0.00 +0.036 C ATOM 9 C LIG 1 -0.459 -3.315 -0.976 0.00 0.00 -0.031 C ATOM 10 C LIG 1 -1.531 -2.622 -0.555 0.00 0.00 -0.029 C ATOM 11 C LIG 1 -2.006 -2.415 0.863 0.00 0.00 +0.057 C ATOM 12 C LIG 1 -2.040 -0.974 1.452 0.00 0.00 +0.149 C ATOM 13 C LIG 1 -0.686 -0.357 1.653 0.00 0.00 +0.129 A ATOM 14 N LIG 1 -0.426 0.531 2.673 0.00 0.00 -0.346 N ATOM 15 H LIG 1 -1.107 0.852 3.352 0.00 0.00 +0.167 HD ATOM 16 C LIG 1 0.902 0.868 2.608 0.00 0.00 +0.112 A ATOM 17 C LIG 1 1.385 0.166 1.530 0.00 0.00 +0.091 A ATOM 18 N LIG 1 0.388 -0.536 0.915 0.00 0.00 -0.231 NA ATOM 19 O LIG 1 1.217 -3.500 2.525 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 2.756 0.061 1.095 0.00 0.00 +0.023 A ATOM 21 C LIG 1 3.350 1.123 0.408 0.00 0.00 +0.014 A ATOM 22 C LIG 1 4.644 0.993 -0.110 0.00 0.00 +0.024 A ENDROOT BRANCH 12 23 ATOM 23 N LIG 1 -2.925 -0.024 0.750 0.00 0.00 -0.257 N ATOM 24 C LIG 1 -3.705 0.815 1.544 0.00 0.00 +0.404 C ATOM 25 O LIG 1 -3.686 0.815 2.770 0.00 0.00 -0.226 OA ATOM 26 O LIG 1 -4.473 1.700 0.849 0.00 0.00 -0.442 OA ATOM 27 C LIG 1 -4.878 1.272 -0.460 0.00 0.00 +0.210 C ATOM 28 C LIG 1 -3.670 0.985 -1.347 0.00 0.00 +0.069 C ATOM 29 C LIG 1 -2.482 0.591 -0.493 0.00 0.00 +0.116 C BRANCH 27 30 ATOM 30 C LIG 1 -5.786 2.311 -1.089 0.00 0.00 -0.006 A ATOM 31 C LIG 1 -5.591 3.683 -0.865 0.00 0.00 +0.027 A ATOM 32 C LIG 1 -6.423 4.622 -1.474 0.00 0.00 +0.041 A ATOM 33 CL LIG 1 -6.170 6.301 -1.189 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 -7.455 4.213 -2.315 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -7.656 2.854 -2.550 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -6.825 1.909 -1.944 0.00 0.00 +0.007 A ENDBRANCH 27 30 ENDBRANCH 12 23 BRANCH 1 38 ATOM 37 C LIG 1 7.451 0.472 -1.135 0.00 0.00 +0.404 C ATOM 38 N LIG 1 6.659 -0.399 -0.442 0.00 0.00 -0.251 N ATOM 39 H LIG 1 7.098 -1.294 -0.281 0.00 0.00 +0.158 HD ATOM 40 O LIG 1 7.197 1.617 -1.475 0.00 0.00 -0.226 OA BRANCH 37 42 ATOM 41 C LIG 1 9.563 0.640 -2.132 0.00 0.00 +0.282 C ATOM 42 O LIG 1 8.627 -0.158 -1.405 0.00 0.00 -0.453 OA ENDBRANCH 37 42 ENDBRANCH 1 38 TORSDOF 4