REMARK Name = BDB001182 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.470 -0.368 -2.117 0.00 0.00 +0.106 A ATOM 2 C LIG 1 -1.708 0.020 -1.593 0.00 0.00 +0.041 A ATOM 3 C LIG 1 -2.337 1.163 -2.097 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -1.706 1.917 -3.099 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -0.472 1.518 -3.617 0.00 0.00 +0.003 A ATOM 6 C LIG 1 0.147 0.368 -3.132 0.00 0.00 +0.028 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.658 1.632 -1.581 0.00 0.00 +0.248 C ATOM 8 N LIG 1 -4.510 0.632 -1.156 0.00 0.00 -0.281 N ATOM 9 H LIG 1 -4.213 -0.332 -1.300 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 -3.888 2.835 -1.594 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -5.804 0.748 -0.594 0.00 0.00 +0.048 A ATOM 12 C LIG 1 -6.529 -0.419 -0.250 0.00 0.00 +0.081 A ATOM 13 C LIG 1 -7.816 -0.309 0.307 0.00 0.00 +0.036 A ATOM 14 C LIG 1 -8.382 0.943 0.526 0.00 0.00 +0.042 A ATOM 15 CL LIG 1 -9.955 1.066 1.208 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -7.678 2.094 0.198 0.00 0.00 +0.022 A ATOM 17 C LIG 1 -6.397 1.996 -0.357 0.00 0.00 +0.025 A BRANCH 12 18 ATOM 18 C LIG 1 -6.031 -1.814 -0.423 0.00 0.00 +0.339 C ATOM 19 O LIG 1 -6.651 -2.824 -0.144 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 O LIG 1 -4.782 -1.906 -0.923 0.00 0.00 -0.477 OA ATOM 21 H LIG 1 -4.625 -2.878 -0.943 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 8 11 ENDBRANCH 3 7 BRANCH 1 22 ATOM 22 S LIG 1 0.328 -1.834 -1.510 0.00 0.00 +0.061 S ATOM 23 O LIG 1 0.744 -2.598 -2.665 0.00 0.00 -0.153 OA ATOM 24 O LIG 1 -0.518 -2.420 -0.491 0.00 0.00 -0.153 OA BRANCH 22 29 ATOM 25 C LIG 1 5.098 -0.094 1.623 0.00 0.00 +0.125 A ATOM 26 C LIG 1 3.948 -0.521 0.932 0.00 0.00 +0.000 A ATOM 27 C LIG 1 2.731 0.372 0.831 0.00 0.00 +0.056 C ATOM 28 C LIG 1 1.464 -0.408 0.482 0.00 0.00 +0.114 C ATOM 29 N LIG 1 1.712 -1.216 -0.740 0.00 0.00 -0.172 NA ATOM 30 C LIG 1 2.727 -2.271 -0.474 0.00 0.00 +0.145 C ATOM 31 C LIG 1 3.944 -1.772 0.280 0.00 0.00 -0.025 A ATOM 32 C LIG 1 5.078 -2.592 0.358 0.00 0.00 +0.005 A ATOM 33 C LIG 1 6.211 -2.166 1.046 0.00 0.00 +0.004 A ATOM 34 C LIG 1 6.226 -0.918 1.668 0.00 0.00 +0.046 A BRANCH 25 35 ATOM 35 O LIG 1 5.039 1.164 2.166 0.00 0.00 -0.481 OA BRANCH 35 36 ATOM 36 C LIG 1 5.931 1.463 3.241 0.00 0.00 +0.349 C BRANCH 36 38 ATOM 37 O LIG 1 8.191 2.318 3.458 0.00 0.00 -0.247 OA ATOM 38 C LIG 1 7.210 2.128 2.755 0.00 0.00 +0.343 C BRANCH 38 39 ATOM 39 O LIG 1 7.154 2.515 1.457 0.00 0.00 -0.478 OA ATOM 40 H LIG 1 6.295 2.257 1.058 0.00 0.00 +0.295 HD ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 10