REMARK Name = BDB009563 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.636 0.597 0.470 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.732 0.217 0.013 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.652 1.461 -0.279 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.327 2.683 0.595 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.558 2.287 1.845 0.00 0.00 +0.086 C ATOM 6 C LIG 1 0.751 1.639 1.413 0.00 0.00 +0.220 C ATOM 7 O LIG 1 1.824 1.991 1.900 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.775 -0.702 -1.210 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -1.329 -1.989 -1.100 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -1.416 -2.828 -2.214 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.960 -2.385 -3.452 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -1.067 -3.418 -4.823 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -0.420 -1.109 -3.588 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.331 -0.271 -2.475 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -3.135 1.092 -0.206 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -3.765 0.772 1.007 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -5.117 0.423 1.030 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -5.869 0.033 2.528 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -5.860 0.384 -0.146 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -5.247 0.695 -1.357 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.895 1.046 -1.387 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.747 -0.412 0.552 0.00 0.00 +0.090 C BRANCH 22 24 ATOM 23 C LIG 1 2.509 -2.490 1.887 0.00 0.00 +0.006 C ATOM 24 C LIG 1 1.352 -1.595 1.468 0.00 0.00 +0.020 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 2.343 -0.821 -0.822 0.00 0.00 +0.103 C BRANCH 25 26 ATOM 26 N LIG 1 3.744 -1.260 -0.742 0.00 0.00 -0.307 NA ATOM 27 H LIG 1 4.321 -0.507 -0.356 0.00 0.00 +0.122 HD BRANCH 26 28 ATOM 28 C LIG 1 4.265 -1.644 -2.076 0.00 0.00 +0.195 C BRANCH 28 29 ATOM 29 C LIG 1 5.758 -2.022 -2.132 0.00 0.00 +0.402 C ATOM 30 F LIG 1 6.133 -2.280 -3.406 0.00 0.00 -0.169 F ATOM 31 F LIG 1 6.530 -1.006 -1.679 0.00 0.00 -0.169 F ATOM 32 F LIG 1 6.032 -3.118 -1.393 0.00 0.00 -0.169 F ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 33 ATOM 33 C LIG 1 -0.297 3.512 2.733 0.00 0.00 +0.133 C BRANCH 33 34 ATOM 34 C LIG 1 0.137 3.097 4.113 0.00 0.00 +0.305 C ATOM 35 O LIG 1 -0.070 2.023 4.653 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 0.757 4.093 4.773 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 1.007 3.692 5.631 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 11