REMARK Name = BDB043531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.632 -0.355 0.615 0.00 0.00 -0.289 N ATOM 2 C LIG 1 0.231 -1.274 -0.167 0.00 0.00 +0.114 C ATOM 3 C LIG 1 1.609 -1.527 0.515 0.00 0.00 +0.045 C ATOM 4 C LIG 1 2.190 -0.310 1.262 0.00 0.00 +0.026 C ATOM 5 C LIG 1 1.419 1.011 1.119 0.00 0.00 +0.053 C ATOM 6 C LIG 1 1.643 1.700 -0.240 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.087 0.751 1.268 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.796 1.560 1.870 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.424 -2.627 -0.465 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.594 -3.046 -1.796 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.173 -4.284 -2.084 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.585 -5.115 -1.046 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.293 -6.642 -1.402 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.425 -4.720 0.279 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.847 -3.482 0.569 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 2.626 -2.145 -0.444 0.00 0.00 -0.041 A ATOM 17 C LIG 1 3.157 -1.428 -1.527 0.00 0.00 +0.024 A ATOM 18 C LIG 1 4.066 -2.032 -2.398 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 4.696 -1.134 -3.724 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 4.461 -3.353 -2.208 0.00 0.00 +0.020 A ATOM 21 C LIG 1 3.941 -4.077 -1.137 0.00 0.00 +0.002 A ATOM 22 C LIG 1 3.031 -3.478 -0.263 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -2.119 -0.342 0.370 0.00 0.00 +0.097 C BRANCH 23 25 ATOM 24 C LIG 1 -3.934 -1.571 1.698 0.00 0.00 +0.006 C ATOM 25 C LIG 1 -2.892 -0.459 1.708 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 -2.510 0.900 -0.456 0.00 0.00 +0.189 C BRANCH 26 27 ATOM 27 S LIG 1 -4.088 0.717 -1.270 0.00 0.00 -0.024 S ATOM 28 O LIG 1 -4.005 -0.470 -2.102 0.00 0.00 -0.174 OA ATOM 29 O LIG 1 -5.120 0.826 -0.257 0.00 0.00 -0.174 OA BRANCH 27 30 ATOM 30 C LIG 1 -4.250 2.165 -2.382 0.00 0.00 +0.080 C ATOM 31 C LIG 1 -5.636 2.097 -3.046 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -3.172 2.130 -3.474 0.00 0.00 +0.035 C ATOM 33 C LIG 1 -4.139 3.468 -1.580 0.00 0.00 +0.035 C ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 1.824 1.996 2.258 0.00 0.00 +0.113 C BRANCH 34 35 ATOM 35 C LIG 1 3.259 2.479 2.265 0.00 0.00 +0.233 C ATOM 36 N LIG 1 3.498 3.540 3.144 0.00 0.00 -0.182 N ATOM 37 H LIG 1 2.791 3.899 3.780 0.00 0.00 +0.176 HD ATOM 38 O LIG 1 4.164 1.983 1.617 0.00 0.00 -0.274 OA BRANCH 36 39 ATOM 39 S LIG 1 4.969 4.334 3.233 0.00 0.00 +0.143 S ATOM 40 O LIG 1 5.169 4.977 1.947 0.00 0.00 -0.147 OA ATOM 41 O LIG 1 4.816 5.165 4.417 0.00 0.00 -0.147 OA BRANCH 39 42 ATOM 42 C LIG 1 6.241 2.991 3.553 0.00 0.00 +0.538 C ATOM 43 F LIG 1 6.786 2.489 2.412 0.00 0.00 -0.149 F ATOM 44 F LIG 1 7.277 3.453 4.311 0.00 0.00 -0.149 F ATOM 45 F LIG 1 5.695 1.943 4.238 0.00 0.00 -0.149 F ENDBRANCH 39 42 ENDBRANCH 36 39 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 11