REMARK Name = BDB044969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.532 0.375 2.237 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -2.420 0.848 1.066 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -1.550 1.528 -0.004 0.00 0.00 +0.223 C ATOM 4 O LIG 1 -1.460 2.756 -0.035 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.806 0.710 -0.863 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -0.926 -0.768 -0.738 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.421 -1.184 -0.576 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -3.187 -0.350 0.469 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -0.262 -1.570 -1.862 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.808 -1.644 -3.154 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.182 -2.393 -4.154 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.998 -3.076 -3.874 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 1.768 -3.994 -5.109 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 1.557 -3.018 -2.602 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.929 -2.273 -1.601 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -2.652 -2.671 -0.318 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -1.966 -3.366 0.690 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.209 -4.724 0.903 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -1.356 -5.559 2.143 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.138 -5.409 0.124 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.832 -4.729 -0.875 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.592 -3.370 -1.093 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 0.350 1.323 -1.587 0.00 0.00 +0.102 C BRANCH 23 24 ATOM 24 C LIG 1 -0.157 2.314 -2.630 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -0.630 1.880 -3.995 0.00 0.00 +0.006 C ATOM 26 C LIG 1 0.679 2.602 -3.856 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.372 2.023 -0.674 0.00 0.00 +0.208 C BRANCH 27 28 ATOM 28 S LIG 1 2.470 0.852 0.098 0.00 0.00 +0.034 S ATOM 29 O LIG 1 1.726 0.023 1.022 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 3.278 0.257 -0.946 0.00 0.00 -0.158 OA BRANCH 28 31 ATOM 31 N LIG 1 3.468 1.880 1.011 0.00 0.00 -0.181 NA ATOM 32 C LIG 1 4.888 1.478 1.173 0.00 0.00 +0.109 C ATOM 33 C LIG 1 5.047 0.514 2.341 0.00 0.00 +0.017 C ATOM 34 C LIG 1 4.515 1.134 3.630 0.00 0.00 +0.003 C ATOM 35 C LIG 1 3.071 1.595 3.459 0.00 0.00 +0.017 C ATOM 36 C LIG 1 2.901 2.498 2.239 0.00 0.00 +0.109 C ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 37 ATOM 37 C LIG 1 -3.492 1.850 1.592 0.00 0.00 +0.136 C BRANCH 37 38 ATOM 38 C LIG 1 -3.035 3.169 2.167 0.00 0.00 +0.306 C ATOM 39 O LIG 1 -3.587 4.244 1.985 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -2.011 3.084 3.030 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -1.878 4.017 3.302 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 10