REMARK Name = BDB044977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.289 -0.740 0.045 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.046 0.546 0.203 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.386 0.637 -0.591 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.232 0.016 -1.977 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.728 -1.429 -1.891 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.550 -1.956 -3.331 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.370 -1.417 -1.183 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.573 -2.051 -1.656 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.313 0.910 1.666 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.739 2.070 2.216 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.984 2.429 3.544 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.815 1.639 4.332 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.119 2.080 5.967 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.404 0.493 3.804 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.155 0.131 2.478 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.929 2.059 -0.718 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.239 2.337 -0.293 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.756 3.629 -0.391 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.361 3.950 0.143 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.985 4.661 -0.917 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.687 4.398 -1.352 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.163 3.106 -1.257 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.015 -0.851 0.806 0.00 0.00 +0.105 C BRANCH 23 25 ATOM 24 C LIG 1 -0.030 -2.561 2.427 0.00 0.00 +0.012 C ATOM 25 C LIG 1 1.206 -2.241 1.561 0.00 0.00 -0.018 C ATOM 26 C LIG 1 1.454 -3.455 0.649 0.00 0.00 +0.012 C ATOM 27 C LIG 1 2.410 -2.141 2.531 0.00 0.00 +0.012 C ENDBRANCH 23 25 BRANCH 23 28 ATOM 28 C LIG 1 2.235 -0.421 -0.050 0.00 0.00 +0.208 C BRANCH 28 29 ATOM 29 S LIG 1 2.981 1.084 0.578 0.00 0.00 +0.034 S ATOM 30 O LIG 1 2.099 2.185 0.247 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 3.417 0.856 1.938 0.00 0.00 -0.158 OA BRANCH 29 32 ATOM 32 N LIG 1 4.356 1.247 -0.364 0.00 0.00 -0.181 NA ATOM 33 C LIG 1 4.242 1.613 -1.789 0.00 0.00 +0.109 C ATOM 34 C LIG 1 5.609 1.261 -2.360 0.00 0.00 +0.018 C ATOM 35 C LIG 1 5.984 0.017 -1.575 0.00 0.00 +0.018 C ATOM 36 C LIG 1 5.503 0.337 -0.166 0.00 0.00 +0.109 C ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 1 23 BRANCH 5 37 ATOM 37 C LIG 1 -2.624 -2.402 -1.095 0.00 0.00 +0.136 C BRANCH 37 38 ATOM 38 C LIG 1 -4.049 -2.450 -1.583 0.00 0.00 +0.306 C ATOM 39 O LIG 1 -4.895 -1.629 -1.265 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -4.308 -3.473 -2.424 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -3.552 -4.066 -2.597 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 10