REMARK Name = BDB009844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.002 -0.191 -0.014 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.784 -0.246 1.234 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.264 0.185 1.091 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.873 -0.402 -0.187 0.00 0.00 +0.027 C ATOM 5 C LIG 1 -2.077 -0.156 -1.483 0.00 0.00 +0.058 C ATOM 6 C LIG 1 -0.549 -0.288 -1.280 0.00 0.00 +0.223 C ATOM 7 O LIG 1 0.176 -0.372 -2.277 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.647 -1.593 1.951 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -0.938 -2.817 1.330 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.812 -4.023 2.025 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.395 -4.019 3.353 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -0.236 -5.504 4.205 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -0.104 -2.818 3.991 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.231 -1.613 3.296 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -2.556 1.677 1.259 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -1.597 2.685 1.080 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -1.936 4.030 1.253 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -0.742 5.245 1.009 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -3.229 4.397 1.614 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.192 3.411 1.804 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.858 2.066 1.629 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 5 22 ATOM 22 C LIG 1 -2.272 1.270 -2.088 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -3.695 1.782 -2.261 0.00 0.00 +0.005 C ENDBRANCH 5 22 BRANCH 1 24 ATOM 24 C LIG 1 1.483 -0.085 0.140 0.00 0.00 +0.101 C BRANCH 24 25 ATOM 25 C LIG 1 2.213 -1.413 0.026 0.00 0.00 +0.011 C ATOM 26 C LIG 1 1.678 -2.659 -0.651 0.00 0.00 +0.006 C ATOM 27 C LIG 1 2.817 -1.915 -1.272 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 2.083 1.052 -0.697 0.00 0.00 +0.188 C BRANCH 28 29 ATOM 29 S LIG 1 3.564 1.761 0.002 0.00 0.00 -0.029 S ATOM 30 O LIG 1 3.428 1.784 1.446 0.00 0.00 -0.174 OA ATOM 31 O LIG 1 3.817 2.994 -0.722 0.00 0.00 -0.174 OA BRANCH 29 32 ATOM 32 C LIG 1 4.878 0.624 -0.416 0.00 0.00 +0.165 C BRANCH 32 34 ATOM 33 C LIG 1 7.358 0.214 -0.391 0.00 0.00 +0.005 C ATOM 34 C LIG 1 6.245 1.196 -0.062 0.00 0.00 +0.019 C ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 1 24 BRANCH 5 35 ATOM 35 C LIG 1 -2.430 -1.240 -2.548 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -3.893 -1.450 -2.829 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -4.752 -1.766 -2.024 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -4.203 -1.281 -4.128 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -5.165 -1.462 -4.178 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 12