REMARK Name = BDB009728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.032 -0.506 -0.455 0.00 0.00 -0.287 N ATOM 2 C LIG 1 -1.230 0.358 -0.599 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.535 -0.253 -0.015 0.00 0.00 +0.047 C ATOM 4 C LIG 1 -2.426 -1.774 0.010 0.00 0.00 +0.055 C ATOM 5 C LIG 1 -1.274 -2.253 0.915 0.00 0.00 +0.155 C ATOM 6 C LIG 1 0.041 -1.506 0.514 0.00 0.00 +0.249 C ATOM 7 O LIG 1 1.120 -1.804 1.034 0.00 0.00 -0.272 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.015 1.755 -0.016 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -0.573 1.948 1.304 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.402 3.236 1.818 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.677 4.343 1.020 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -0.461 5.927 1.652 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -1.127 4.173 -0.286 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.298 2.886 -0.800 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -3.777 0.214 -0.767 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -4.024 -0.161 -2.098 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -5.163 0.300 -2.761 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -5.443 -0.164 -4.395 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -6.070 1.135 -2.116 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -5.838 1.512 -0.794 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.700 1.056 -0.126 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 5 22 ATOM 22 O LIG 1 -1.267 -3.672 0.687 0.00 0.00 -0.367 OA ATOM 23 C LIG 1 -0.089 -4.385 1.034 0.00 0.00 +0.195 C ENDBRANCH 5 22 BRANCH 1 24 ATOM 24 C LIG 1 1.247 -0.172 -1.171 0.00 0.00 +0.092 C BRANCH 24 26 ATOM 25 C LIG 1 2.226 0.334 -3.510 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.001 0.345 -2.608 0.00 0.00 +0.020 C ENDBRANCH 24 26 BRANCH 24 27 ATOM 27 C LIG 1 2.157 0.755 -0.324 0.00 0.00 +0.131 C BRANCH 27 28 ATOM 28 N LIG 1 3.589 0.812 -0.746 0.00 0.00 -0.182 NA ATOM 29 C LIG 1 4.214 2.109 -0.399 0.00 0.00 +0.131 C BRANCH 28 30 ATOM 30 S LIG 1 4.571 -0.556 -0.440 0.00 0.00 +0.034 S ATOM 31 O LIG 1 5.930 -0.199 -0.794 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 3.948 -1.714 -1.040 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 C LIG 1 4.527 -0.855 1.356 0.00 0.00 +0.148 C ATOM 34 C LIG 1 5.518 -0.068 2.169 0.00 0.00 +0.029 C ATOM 35 C LIG 1 5.758 -1.530 1.900 0.00 0.00 +0.029 C ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 5 36 ATOM 36 C LIG 1 -1.482 -1.970 2.415 0.00 0.00 +0.165 C BRANCH 36 37 ATOM 37 C LIG 1 -2.838 -2.365 2.914 0.00 0.00 +0.308 C ATOM 38 O LIG 1 -3.844 -1.676 2.848 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -2.867 -3.585 3.475 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -3.805 -3.728 3.720 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 12