REMARK Name = BDB060195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.762 -0.997 -0.908 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -0.105 -0.282 -0.087 0.00 0.00 -0.002 A ATOM 3 C LIG 1 0.191 0.400 1.205 0.00 0.00 +0.058 C ATOM 4 C LIG 1 -1.158 1.079 1.523 0.00 0.00 +0.111 C ATOM 5 N LIG 1 -2.165 0.619 0.544 0.00 0.00 -0.314 N ATOM 6 C LIG 1 -1.457 -0.120 -0.414 0.00 0.00 +0.036 A ATOM 7 C LIG 1 -1.962 -0.730 -1.556 0.00 0.00 +0.023 A ATOM 8 C LIG 1 -1.107 -1.472 -2.377 0.00 0.00 +0.004 A ATOM 9 C LIG 1 0.243 -1.621 -2.045 0.00 0.00 +0.025 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.269 1.567 0.164 0.00 0.00 +0.192 C BRANCH 10 11 ATOM 11 C LIG 1 -2.863 2.576 -0.909 0.00 0.00 -0.015 A ATOM 12 C LIG 1 -3.084 2.362 -2.279 0.00 0.00 +0.051 A ATOM 13 C LIG 1 -2.675 3.289 -3.248 0.00 0.00 +0.120 A ATOM 14 C LIG 1 -2.045 4.464 -2.850 0.00 0.00 +0.045 A ATOM 15 C LIG 1 -1.821 4.702 -1.494 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -2.226 3.770 -0.534 0.00 0.00 +0.006 A BRANCH 13 17 ATOM 17 O LIG 1 -2.952 2.921 -4.537 0.00 0.00 -0.495 OA ATOM 18 C LIG 1 -2.548 3.818 -5.567 0.00 0.00 +0.277 C ENDBRANCH 13 17 ENDBRANCH 10 11 BRANCH 10 19 ATOM 19 C LIG 1 -4.588 0.783 -0.092 0.00 0.00 +0.257 C ATOM 20 N LIG 1 -4.622 -0.463 0.593 0.00 0.00 -0.184 N ATOM 21 H LIG 1 -3.708 -0.712 0.985 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 -5.516 1.204 -0.772 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 -5.411 -1.810 0.039 0.00 0.00 +0.078 S ATOM 24 O LIG 1 -4.439 -2.870 0.225 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 -6.001 -1.590 -1.261 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 -6.715 -2.107 1.199 0.00 0.00 +0.150 A ATOM 27 C LIG 1 -7.558 -1.098 1.663 0.00 0.00 +0.147 A ATOM 28 C LIG 1 -8.524 -1.393 2.635 0.00 0.00 +0.051 A ATOM 29 C LIG 1 -8.689 -2.701 3.118 0.00 0.00 -0.047 A ATOM 30 C LIG 1 -9.710 -2.986 4.180 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -7.856 -3.716 2.633 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -6.874 -3.421 1.681 0.00 0.00 +0.033 A BRANCH 27 33 ATOM 33 O LIG 1 -7.450 0.206 1.274 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 -8.349 0.484 0.200 0.00 0.00 +0.277 C ENDBRANCH 27 33 ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 10 19 ENDBRANCH 5 10 BRANCH 1 35 ATOM 35 N LIG 1 2.129 -1.200 -0.543 0.00 0.00 -0.194 N BRANCH 35 36 ATOM 36 S LIG 1 3.342 -0.544 -1.526 0.00 0.00 +0.075 S ATOM 37 O LIG 1 4.585 -1.218 -1.196 0.00 0.00 -0.150 OA ATOM 38 O LIG 1 2.900 -0.480 -2.900 0.00 0.00 -0.150 OA BRANCH 36 42 ATOM 39 C LIG 1 3.552 3.754 0.035 0.00 0.00 +0.120 A ATOM 40 C LIG 1 4.539 2.830 0.389 0.00 0.00 +0.047 A ATOM 41 C LIG 1 4.492 1.520 -0.105 0.00 0.00 +0.032 A ATOM 42 C LIG 1 3.435 1.126 -0.931 0.00 0.00 +0.109 A ATOM 43 C LIG 1 2.454 2.049 -1.308 0.00 0.00 +0.032 A ATOM 44 C LIG 1 2.512 3.359 -0.817 0.00 0.00 +0.047 A BRANCH 39 46 ATOM 45 C LIG 1 4.456 5.473 1.415 0.00 0.00 +0.277 C ATOM 46 O LIG 1 3.478 5.055 0.462 0.00 0.00 -0.495 OA ENDBRANCH 39 46 ENDBRANCH 36 42 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 2.440 -2.262 0.424 0.00 0.00 +0.228 C BRANCH 47 48 ATOM 48 C LIG 1 3.412 -1.845 1.521 0.00 0.00 +0.251 C ATOM 49 N LIG 1 4.761 -2.127 1.246 0.00 0.00 -0.184 N ATOM 50 H LIG 1 5.009 -2.356 0.277 0.00 0.00 +0.177 HD ATOM 51 O LIG 1 3.042 -1.261 2.537 0.00 0.00 -0.272 OA BRANCH 49 52 ATOM 52 S LIG 1 6.028 -1.754 2.244 0.00 0.00 +0.074 S ATOM 53 O LIG 1 6.180 -0.315 2.313 0.00 0.00 -0.150 OA ATOM 54 O LIG 1 5.975 -2.584 3.426 0.00 0.00 -0.150 OA BRANCH 52 55 ATOM 55 C LIG 1 7.388 -2.366 1.260 0.00 0.00 +0.109 A ATOM 56 C LIG 1 7.716 -3.727 1.319 0.00 0.00 +0.029 A ATOM 57 C LIG 1 8.774 -4.221 0.550 0.00 0.00 +0.014 A ATOM 58 C LIG 1 9.513 -3.357 -0.279 0.00 0.00 +0.055 A ATOM 59 C LIG 1 9.181 -1.991 -0.311 0.00 0.00 +0.014 A ATOM 60 C LIG 1 8.126 -1.492 0.460 0.00 0.00 +0.029 A BRANCH 58 61 ATOM 61 C LIG 1 10.659 -3.895 -1.110 0.00 0.00 +0.417 C ATOM 62 F LIG 1 10.278 -4.910 -1.936 0.00 0.00 -0.166 F ATOM 63 F LIG 1 11.235 -2.960 -1.911 0.00 0.00 -0.166 F ATOM 64 F LIG 1 11.661 -4.395 -0.337 0.00 0.00 -0.166 F ENDBRANCH 58 61 ENDBRANCH 52 55 ENDBRANCH 49 52 ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 1 35 TORSDOF 16