REMARK Name = BDB026978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.271 -1.234 0.218 0.00 0.00 +0.156 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.886 -2.509 0.961 0.00 0.00 -0.023 A ATOM 3 C LIG 1 -0.777 -2.471 2.364 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -0.432 -3.612 3.089 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -0.204 -4.815 2.425 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -0.333 -4.878 1.040 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -0.680 -3.736 0.312 0.00 0.00 +0.005 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 N LIG 1 -2.747 -1.060 0.319 0.00 0.00 -0.303 NA ATOM 9 H LIG 1 -3.164 -1.708 -0.356 0.00 0.00 +0.123 HD BRANCH 8 10 ATOM 10 C LIG 1 -3.167 0.309 -0.007 0.00 0.00 +0.089 C BRANCH 10 12 ATOM 11 C LIG 1 -5.276 0.170 1.440 0.00 0.00 +0.014 C ATOM 12 C LIG 1 -4.706 0.463 0.046 0.00 0.00 +0.030 C BRANCH 12 13 ATOM 13 C LIG 1 -5.118 1.846 -0.444 0.00 0.00 -0.043 A ATOM 14 C LIG 1 -5.784 1.977 -1.673 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -6.162 3.236 -2.148 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -5.873 4.373 -1.400 0.00 0.00 +0.041 A ATOM 17 CL LIG 1 -6.337 5.923 -1.986 0.00 0.00 -0.084 Cl ATOM 18 C LIG 1 -5.210 4.264 -0.180 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -4.833 3.006 0.295 0.00 0.00 +0.005 A ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 20 ATOM 20 C LIG 1 -0.829 -1.234 -1.266 0.00 0.00 +0.186 C ATOM 21 O LIG 1 -1.612 -1.631 -2.140 0.00 0.00 -0.290 OA BRANCH 20 22 ATOM 22 C LIG 1 0.506 -0.746 -1.649 0.00 0.00 +0.044 A ATOM 23 C LIG 1 1.683 -0.435 -0.880 0.00 0.00 +0.010 A ATOM 24 C LIG 1 2.660 0.009 -1.777 0.00 0.00 +0.048 A ATOM 25 C LIG 1 3.946 0.411 -1.383 0.00 0.00 +0.034 A ATOM 26 C LIG 1 4.279 0.359 -0.022 0.00 0.00 -0.013 A ATOM 27 C LIG 1 3.327 -0.089 0.895 0.00 0.00 +0.009 A ATOM 28 N LIG 1 2.116 -0.038 -3.037 0.00 0.00 -0.360 N ATOM 29 H LIG 1 2.602 0.223 -3.884 0.00 0.00 +0.165 HD ATOM 30 C LIG 1 2.044 -0.487 0.484 0.00 0.00 +0.011 A ATOM 31 C LIG 1 0.835 -0.498 -2.974 0.00 0.00 +0.095 A BRANCH 26 32 ATOM 32 C LIG 1 5.594 0.770 0.440 0.00 0.00 +0.020 A ATOM 33 C LIG 1 6.767 0.651 -0.279 0.00 0.00 +0.116 A ATOM 34 N LIG 1 7.761 1.133 0.523 0.00 0.00 -0.274 N ATOM 35 C LIG 1 9.167 1.212 0.213 0.00 0.00 +0.172 C ATOM 36 N LIG 1 7.323 1.562 1.720 0.00 0.00 -0.179 NA ATOM 37 C LIG 1 6.007 1.337 1.669 0.00 0.00 +0.142 A ENDBRANCH 26 32 ENDBRANCH 20 22 ENDBRANCH 1 20 TORSDOF 8