REMARK Name = BDB009836 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.770 3.231 0.238 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -1.392 2.637 -1.131 0.00 0.00 +0.055 C ATOM 3 C LIG 1 0.005 2.002 -1.025 0.00 0.00 +0.223 C ATOM 4 O LIG 1 0.998 2.675 -1.315 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 0.114 0.682 -0.543 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -1.115 0.011 -0.024 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.311 0.192 -1.014 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -2.394 1.593 -1.650 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -0.998 -1.453 0.409 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.967 -2.516 -0.513 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.910 -3.845 -0.079 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.901 -4.129 1.283 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.830 -5.761 1.818 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.951 -3.097 2.214 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.005 -1.770 1.780 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -3.656 -0.218 -0.413 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.362 -1.302 -0.962 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.582 -1.704 -0.418 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.422 -3.041 -1.101 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -6.124 -1.032 0.673 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.440 0.051 1.223 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.215 0.454 0.685 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 1.526 0.253 -0.259 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 2.068 0.853 1.029 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.226 1.354 2.183 0.00 0.00 +0.006 C ATOM 26 C LIG 1 2.066 0.127 2.357 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.875 -1.215 -0.480 0.00 0.00 +0.188 C BRANCH 27 28 ATOM 28 S LIG 1 3.575 -1.540 -0.921 0.00 0.00 -0.029 S ATOM 29 O LIG 1 3.622 -2.944 -1.296 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 4.008 -0.527 -1.866 0.00 0.00 -0.174 OA BRANCH 28 31 ATOM 31 C LIG 1 4.505 -1.350 0.600 0.00 0.00 +0.169 C BRANCH 31 32 ATOM 32 C LIG 1 5.893 -1.843 0.317 0.00 0.00 +0.010 C ATOM 33 C LIG 1 7.030 -1.406 1.207 0.00 0.00 +0.005 C ATOM 34 C LIG 1 6.955 -0.911 -0.210 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 35 ATOM 35 C LIG 1 -1.267 3.804 -2.163 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -2.530 4.575 -2.473 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -3.617 4.413 -1.944 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -2.330 5.513 -3.429 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -1.412 5.552 -3.759 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 11