REMARK Name = BDB009847 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.735 2.228 0.139 0.00 0.00 +0.058 C ATOM 2 C LIG 1 -0.471 1.774 -0.611 0.00 0.00 +0.223 C ATOM 3 O LIG 1 0.301 2.617 -1.072 0.00 0.00 -0.275 OA ATOM 4 N LIG 1 -0.299 0.413 -0.873 0.00 0.00 -0.288 N ATOM 5 C LIG 1 -0.997 -0.657 -0.104 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -2.224 -0.202 0.727 0.00 0.00 +0.045 C ATOM 7 C LIG 1 -1.998 1.208 1.267 0.00 0.00 +0.027 C ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -1.380 -1.846 -0.991 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -2.188 -1.687 -2.129 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -2.531 -2.787 -2.917 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.071 -4.056 -2.575 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -2.494 -5.410 -3.549 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -1.271 -4.235 -1.450 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.928 -3.135 -0.661 0.00 0.00 +0.007 A ENDBRANCH 5 8 BRANCH 6 15 ATOM 15 C LIG 1 -2.556 -1.165 1.865 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -1.643 -1.436 2.900 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -1.976 -2.330 3.918 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -0.843 -2.656 5.172 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -3.216 -2.962 3.928 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.133 -2.697 2.913 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.806 -1.804 1.890 0.00 0.00 +0.004 A ENDBRANCH 6 15 BRANCH 1 23 ATOM 22 C LIG 1 -1.439 4.854 -0.023 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -1.481 3.600 0.845 0.00 0.00 +0.013 C ENDBRANCH 1 23 BRANCH 4 24 ATOM 24 C LIG 1 0.939 0.004 -1.597 0.00 0.00 +0.101 C BRANCH 24 25 ATOM 25 C LIG 1 0.766 0.373 -3.066 0.00 0.00 +0.011 C ATOM 26 C LIG 1 1.519 1.489 -3.752 0.00 0.00 +0.006 C ATOM 27 C LIG 1 1.831 0.058 -4.092 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 2.262 0.475 -0.970 0.00 0.00 +0.189 C BRANCH 28 29 ATOM 29 S LIG 1 2.537 -0.230 0.642 0.00 0.00 -0.026 S ATOM 30 O LIG 1 1.633 0.416 1.578 0.00 0.00 -0.174 OA ATOM 31 O LIG 1 2.534 -1.675 0.509 0.00 0.00 -0.174 OA BRANCH 29 32 ATOM 32 C LIG 1 4.197 0.297 1.058 0.00 0.00 +0.131 C ATOM 33 C LIG 1 4.544 -0.052 2.511 0.00 0.00 +0.026 C ATOM 34 C LIG 1 5.999 -0.492 2.470 0.00 0.00 +0.002 C ATOM 35 C LIG 1 6.092 -1.229 1.147 0.00 0.00 +0.002 C ATOM 36 C LIG 1 5.282 -0.358 0.195 0.00 0.00 +0.026 C ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 4 24 BRANCH 1 37 ATOM 37 C LIG 1 -2.847 2.321 -0.932 0.00 0.00 +0.136 C BRANCH 37 38 ATOM 38 C LIG 1 -4.221 2.644 -0.395 0.00 0.00 +0.306 C ATOM 39 O LIG 1 -4.829 1.933 0.389 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -4.754 3.781 -0.887 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -4.196 4.261 -1.528 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 11