REMARK Name = BDB020245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.859 -0.263 -0.686 0.00 0.00 +0.179 C ATOM 2 N LIG 1 -1.352 -0.264 -2.072 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.221 -0.937 -2.519 0.00 0.00 +0.233 C ATOM 4 O LIG 1 0.244 -0.710 -3.642 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.014 0.639 -3.022 0.00 0.00 +0.127 C ATOM 6 C LIG 1 -3.440 1.033 -2.627 0.00 0.00 +0.130 C ATOM 7 N LIG 1 -3.520 1.549 -1.262 0.00 0.00 -0.263 N ATOM 8 C LIG 1 -4.488 2.488 -0.946 0.00 0.00 +0.408 C ATOM 9 O LIG 1 -5.321 2.897 -1.747 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 -2.531 1.069 -0.297 0.00 0.00 +0.143 C ENDROOT BRANCH 1 12 ATOM 11 O LIG 1 -3.460 -1.999 -1.315 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 -2.838 -1.425 -0.426 0.00 0.00 +0.235 C ATOM 13 N LIG 1 -2.972 -1.771 0.901 0.00 0.00 -0.309 N ATOM 14 H LIG 1 -2.490 -1.260 1.629 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 -3.883 -2.822 1.297 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -3.742 -3.026 2.768 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -4.788 -2.213 3.855 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -4.024 -2.913 5.215 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -2.981 -3.737 4.854 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -2.824 -3.811 3.440 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 12 BRANCH 3 21 ATOM 21 C LIG 1 0.502 -1.938 -1.579 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 1.825 -1.378 -1.202 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 2.283 -1.035 -2.051 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 1.851 -0.385 -0.132 0.00 0.00 +0.054 C ATOM 25 C LIG 1 3.179 -0.546 0.631 0.00 0.00 +0.019 C ATOM 26 C LIG 1 4.399 -0.069 -0.162 0.00 0.00 +0.010 C ATOM 27 C LIG 1 4.264 1.385 -0.664 0.00 0.00 -0.015 C ATOM 28 C LIG 1 4.370 2.417 0.489 0.00 0.00 +0.091 C ATOM 29 N LIG 1 5.642 3.142 0.329 0.00 0.00 -0.298 NA ATOM 30 C LIG 1 5.896 3.120 -1.116 0.00 0.00 +0.085 C ATOM 31 C LIG 1 5.453 1.743 -1.579 0.00 0.00 +0.023 C ATOM 32 C LIG 1 2.932 1.546 -1.431 0.00 0.00 +0.010 C ATOM 33 C LIG 1 1.722 1.066 -0.623 0.00 0.00 +0.019 C BRANCH 29 34 ATOM 34 C LIG 1 6.752 2.535 1.084 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 C LIG 1 6.597 2.670 2.587 0.00 0.00 -0.033 A ATOM 36 C LIG 1 6.418 3.932 3.176 0.00 0.00 +0.005 A ATOM 37 C LIG 1 6.283 4.056 4.559 0.00 0.00 +0.000 A ATOM 38 C LIG 1 6.332 2.923 5.370 0.00 0.00 +0.000 A ATOM 39 C LIG 1 6.517 1.666 4.798 0.00 0.00 +0.000 A ATOM 40 C LIG 1 6.650 1.539 3.413 0.00 0.00 +0.005 A ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 41 ATOM 41 C LIG 1 0.835 -3.254 -2.326 0.00 0.00 +0.031 C BRANCH 41 42 ATOM 42 C LIG 1 -0.303 -4.265 -2.580 0.00 0.00 -0.009 C ATOM 43 C LIG 1 -0.965 -4.758 -1.286 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -2.010 -5.837 -1.567 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -3.044 -5.377 -2.590 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -2.389 -4.869 -3.872 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -1.354 -3.781 -3.585 0.00 0.00 +0.003 C ENDBRANCH 41 42 ENDBRANCH 21 41 ENDBRANCH 3 21 BRANCH 8 48 ATOM 48 O LIG 1 -4.398 2.900 0.380 0.00 0.00 -0.410 OA BRANCH 48 49 ATOM 49 C LIG 1 -5.298 3.920 0.703 0.00 0.00 +0.151 A ATOM 50 C LIG 1 -4.930 5.261 0.571 0.00 0.00 +0.083 A ATOM 51 CL LIG 1 -3.373 5.714 -0.016 0.00 0.00 -0.080 Cl ATOM 52 C LIG 1 -5.835 6.258 0.936 0.00 0.00 +0.024 A ATOM 53 C LIG 1 -7.091 5.910 1.442 0.00 0.00 +0.002 A ATOM 54 C LIG 1 -7.443 4.566 1.587 0.00 0.00 +0.004 A ATOM 55 C LIG 1 -6.543 3.564 1.224 0.00 0.00 +0.048 A ENDBRANCH 48 49 ENDBRANCH 8 48 TORSDOF 12