REMARK Name = BDB054384 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.338 1.595 0.397 0.00 0.00 -0.118 S ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.383 1.146 0.322 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -2.313 1.865 1.077 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -3.679 1.540 1.035 0.00 0.00 -0.008 A ATOM 5 C LIG 1 -4.656 2.330 1.864 0.00 0.00 +0.047 C ATOM 6 C LIG 1 -4.119 0.494 0.205 0.00 0.00 +0.125 A ATOM 7 C LIG 1 -3.187 -0.226 -0.544 0.00 0.00 +0.047 A ATOM 8 C LIG 1 -1.829 0.106 -0.494 0.00 0.00 +0.018 A BRANCH 6 9 ATOM 9 O LIG 1 -5.460 0.229 0.249 0.00 0.00 -0.475 OA BRANCH 9 10 ATOM 10 C LIG 1 -6.160 -0.312 -0.885 0.00 0.00 +0.200 C ATOM 11 C LIG 1 -7.649 -0.142 -0.534 0.00 0.00 +0.067 C ATOM 12 C LIG 1 -5.890 0.455 -2.186 0.00 0.00 +0.067 C BRANCH 10 13 ATOM 13 C LIG 1 -5.939 -1.825 -1.040 0.00 0.00 +0.348 C ATOM 14 O LIG 1 -6.074 -2.452 -2.081 0.00 0.00 -0.247 OA BRANCH 13 15 ATOM 15 O LIG 1 -5.585 -2.426 0.126 0.00 0.00 -0.478 OA ATOM 16 H LIG 1 -5.489 -1.761 0.842 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 10 13 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 1.025 0.054 1.096 0.00 0.00 +0.138 C BRANCH 17 20 ATOM 18 C LIG 1 4.689 0.059 1.149 0.00 0.00 +0.169 A ATOM 19 N LIG 1 3.455 -0.228 0.553 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 2.487 0.183 1.348 0.00 0.00 +0.109 A ATOM 21 S LIG 1 3.098 0.876 2.793 0.00 0.00 +0.030 S ATOM 22 N LIG 1 4.686 0.640 2.356 0.00 0.00 -0.189 NA BRANCH 18 28 ATOM 23 C LIG 1 9.578 -1.328 -1.650 0.00 0.00 +0.045 C ATOM 24 C LIG 1 8.326 -0.960 -0.905 0.00 0.00 -0.032 A ATOM 25 C LIG 1 8.365 -0.375 0.369 0.00 0.00 +0.045 A ATOM 26 CL LIG 1 9.865 -0.042 1.162 0.00 0.00 -0.083 Cl ATOM 27 C LIG 1 7.184 -0.041 1.041 0.00 0.00 +0.032 A ATOM 28 C LIG 1 5.934 -0.286 0.454 0.00 0.00 +0.021 A ATOM 29 C LIG 1 5.896 -0.870 -0.820 0.00 0.00 +0.012 A ATOM 30 C LIG 1 7.077 -1.203 -1.491 0.00 0.00 +0.005 A ENDBRANCH 18 28 ENDBRANCH 17 20 ENDBRANCH 1 17 TORSDOF 8