REMARK Name = BDB009554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.100 0.368 1.023 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.969 -0.063 -0.100 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.004 -1.180 0.223 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.512 -2.075 1.361 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -1.238 -1.191 2.574 0.00 0.00 +0.086 C ATOM 6 C LIG 1 -0.071 -0.271 2.259 0.00 0.00 +0.220 C ATOM 7 O LIG 1 0.825 -0.078 3.080 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.691 1.128 -0.733 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -2.440 2.022 0.050 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -3.110 3.096 -0.541 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -3.041 3.280 -1.919 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -3.867 4.602 -2.647 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -2.308 2.401 -2.713 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.636 1.327 -2.123 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -2.380 -1.994 -1.012 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -3.657 -1.845 -1.577 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -4.014 -2.563 -2.719 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -5.582 -2.363 -3.399 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -3.109 -3.437 -3.316 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -1.837 -3.592 -2.767 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -1.474 -2.874 -1.625 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.029 1.279 0.673 0.00 0.00 +0.102 C BRANCH 22 24 ATOM 23 C LIG 1 1.960 3.640 1.046 0.00 0.00 +0.006 C ATOM 24 C LIG 1 1.005 2.560 1.536 0.00 0.00 +0.021 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 2.397 0.557 0.708 0.00 0.00 +0.182 C BRANCH 25 26 ATOM 26 O LIG 1 3.254 1.111 -0.296 0.00 0.00 -0.378 OA BRANCH 26 27 ATOM 27 C LIG 1 4.558 0.538 -0.246 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 C LIG 1 5.372 1.149 -1.339 0.00 0.00 +0.015 C ATOM 29 C LIG 1 5.289 0.617 -2.747 0.00 0.00 +0.006 C ATOM 30 C LIG 1 6.540 0.406 -1.937 0.00 0.00 +0.006 C ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 31 ATOM 31 C LIG 1 -0.956 -2.029 3.830 0.00 0.00 +0.133 C BRANCH 31 32 ATOM 32 C LIG 1 -2.216 -2.616 4.402 0.00 0.00 +0.305 C ATOM 33 O LIG 1 -3.363 -2.356 4.081 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -1.962 -3.510 5.377 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 -2.847 -3.802 5.678 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 11