REMARK Name = BDB060161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.548 -0.365 -0.792 0.00 0.00 -0.314 N ATOM 2 C LIG 1 -0.589 -1.440 -0.844 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -0.871 -2.792 -0.982 0.00 0.00 +0.023 A ATOM 4 C LIG 1 0.188 -3.703 -1.016 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.514 -3.265 -0.898 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.800 -1.909 -0.718 0.00 0.00 +0.057 A ATOM 7 C LIG 1 0.739 -1.012 -0.730 0.00 0.00 -0.002 A ATOM 8 C LIG 1 0.764 0.459 -0.530 0.00 0.00 +0.058 C ATOM 9 C LIG 1 -0.652 0.814 -0.988 0.00 0.00 +0.111 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.339 -0.440 0.494 0.00 0.00 +0.192 C BRANCH 10 13 ATOM 11 C LIG 1 -4.298 2.876 0.484 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -3.723 1.674 0.064 0.00 0.00 +0.051 A ATOM 13 C LIG 1 -2.902 0.917 0.920 0.00 0.00 -0.015 A ATOM 14 C LIG 1 -2.650 1.407 2.210 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -3.208 2.615 2.627 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -4.033 3.347 1.769 0.00 0.00 +0.045 A BRANCH 11 18 ATOM 17 C LIG 1 -5.880 4.579 0.003 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -5.087 3.488 -0.450 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 10 13 BRANCH 10 19 ATOM 19 C LIG 1 -3.552 -1.408 0.337 0.00 0.00 +0.257 C ATOM 20 N LIG 1 -3.974 -1.573 -0.998 0.00 0.00 -0.184 N ATOM 21 H LIG 1 -3.397 -1.129 -1.715 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 -4.144 -1.899 1.290 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 -5.427 -2.172 -1.493 0.00 0.00 +0.074 S ATOM 24 O LIG 1 -5.648 -3.472 -0.904 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 -5.465 -1.989 -2.930 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 -6.571 -1.009 -0.785 0.00 0.00 +0.109 A ATOM 27 C LIG 1 -6.889 0.157 -1.489 0.00 0.00 +0.030 A ATOM 28 C LIG 1 -7.761 1.088 -0.921 0.00 0.00 +0.022 A ATOM 29 C LIG 1 -8.313 0.843 0.337 0.00 0.00 +0.041 A ATOM 30 CL LIG 1 -9.367 2.006 1.043 0.00 0.00 -0.084 Cl ATOM 31 C LIG 1 -8.016 -0.333 1.026 0.00 0.00 +0.022 A ATOM 32 C LIG 1 -7.146 -1.269 0.463 0.00 0.00 +0.030 A ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 6 33 ATOM 33 N LIG 1 3.152 -1.399 -0.674 0.00 0.00 -0.192 N BRANCH 33 34 ATOM 34 S LIG 1 4.127 -2.121 0.553 0.00 0.00 +0.076 S ATOM 35 O LIG 1 4.612 -3.378 0.022 0.00 0.00 -0.150 OA ATOM 36 O LIG 1 3.385 -2.119 1.798 0.00 0.00 -0.150 OA BRANCH 34 37 ATOM 37 C LIG 1 5.505 -0.968 0.753 0.00 0.00 +0.115 A ATOM 38 C LIG 1 6.808 -1.288 0.295 0.00 0.00 -0.023 A ATOM 39 C LIG 1 7.184 -2.571 -0.397 0.00 0.00 +0.046 C ATOM 40 C LIG 1 7.846 -0.356 0.494 0.00 0.00 +0.008 A ATOM 41 C LIG 1 7.631 0.857 1.150 0.00 0.00 -0.050 A ATOM 42 C LIG 1 8.754 1.836 1.327 0.00 0.00 +0.044 C ATOM 43 C LIG 1 6.346 1.162 1.596 0.00 0.00 +0.008 A ATOM 44 C LIG 1 5.274 0.270 1.410 0.00 0.00 -0.023 A ATOM 45 C LIG 1 3.938 0.692 1.964 0.00 0.00 +0.046 C ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 46 ATOM 46 C LIG 1 3.785 -1.323 -2.027 0.00 0.00 +0.251 C BRANCH 46 47 ATOM 47 C LIG 1 4.749 -0.179 -2.195 0.00 0.00 +0.324 C ATOM 48 O LIG 1 5.796 -0.216 -2.823 0.00 0.00 -0.249 OA BRANCH 47 49 ATOM 49 O LIG 1 4.342 0.975 -1.628 0.00 0.00 -0.479 OA ATOM 50 H LIG 1 5.090 1.591 -1.778 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 33 46 ENDBRANCH 6 33 TORSDOF 12