REMARK Name = BDB032102 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.313 0.827 -3.023 0.00 0.00 +0.014 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.103 1.274 -2.659 0.00 0.00 +0.077 C BRANCH 2 8 ATOM 3 N LIG 1 -1.371 2.207 -0.345 0.00 0.00 -0.280 N ATOM 4 C LIG 1 -1.661 1.694 0.899 0.00 0.00 +0.347 A ATOM 5 O LIG 1 -1.835 2.320 1.933 0.00 0.00 -0.245 OA ATOM 6 N LIG 1 -1.734 0.315 0.718 0.00 0.00 -0.209 N ATOM 7 N LIG 1 -1.561 -0.002 -0.609 0.00 0.00 -0.153 NA ATOM 8 C LIG 1 -1.356 1.150 -1.181 0.00 0.00 +0.134 A BRANCH 3 10 ATOM 9 C LIG 1 -2.666 4.204 -0.952 0.00 0.00 +0.027 C ATOM 10 C LIG 1 -1.298 3.628 -0.623 0.00 0.00 +0.125 C ENDBRANCH 3 10 BRANCH 6 11 ATOM 11 C LIG 1 -2.148 -0.642 1.714 0.00 0.00 +0.184 C BRANCH 11 12 ATOM 12 C LIG 1 -3.647 -0.814 1.750 0.00 0.00 -0.026 A ATOM 13 C LIG 1 -4.434 -0.038 2.604 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -5.825 -0.190 2.622 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -6.478 -1.114 1.784 0.00 0.00 -0.042 A ATOM 16 C LIG 1 -5.673 -1.875 0.921 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -4.281 -1.726 0.901 0.00 0.00 +0.006 A BRANCH 15 18 ATOM 18 C LIG 1 -8.009 -1.250 1.829 0.00 0.00 -0.013 C ATOM 19 C LIG 1 -8.662 0.102 1.470 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -8.572 -2.304 0.848 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -8.451 -1.668 3.249 0.00 0.00 +0.015 C ENDBRANCH 15 18 ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 2 8 ENDBRANCH 1 2 BRANCH 1 22 ATOM 22 C LIG 1 1.376 1.857 -2.634 0.00 0.00 +0.056 C BRANCH 22 23 ATOM 23 C LIG 1 2.765 1.376 -2.967 0.00 0.00 +0.042 A ATOM 24 N LIG 1 3.486 0.850 -1.948 0.00 0.00 -0.252 NA ATOM 25 C LIG 1 4.737 0.385 -2.202 0.00 0.00 +0.071 A ATOM 26 C LIG 1 5.279 0.425 -3.486 0.00 0.00 +0.028 A ATOM 27 C LIG 1 4.527 0.966 -4.526 0.00 0.00 +0.004 A ATOM 28 C LIG 1 3.251 1.450 -4.266 0.00 0.00 +0.023 A BRANCH 25 29 ATOM 29 C LIG 1 5.459 -0.171 -1.035 0.00 0.00 +0.001 A ATOM 30 C LIG 1 6.860 -0.143 -0.931 0.00 0.00 +0.017 A ATOM 31 C LIG 1 7.538 -0.681 0.181 0.00 0.00 +0.005 A ATOM 32 C LIG 1 6.801 -1.276 1.218 0.00 0.00 +0.124 A ATOM 33 C LIG 1 5.410 -1.302 1.140 0.00 0.00 +0.046 A ATOM 34 C LIG 1 4.754 -0.753 0.032 0.00 0.00 +0.013 A BRANCH 32 35 ATOM 35 O LIG 1 7.542 -1.827 2.234 0.00 0.00 -0.495 OA ATOM 36 C LIG 1 6.822 -2.267 3.386 0.00 0.00 +0.277 C ENDBRANCH 32 35 BRANCH 31 37 ATOM 37 C LIG 1 9.048 -0.624 0.222 0.00 0.00 +0.159 C BRANCH 37 38 ATOM 38 C LIG 1 9.709 -1.903 -0.237 0.00 0.00 +0.309 C ATOM 39 O LIG 1 10.406 -1.984 -1.240 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 9.490 -2.961 0.578 0.00 0.00 -0.480 OA ATOM 41 H LIG 1 8.892 -2.728 1.323 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 25 29 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 13