REMARK Name = BDB020876 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.012 1.166 0.659 0.00 0.00 +0.088 C ATOM 2 C LIG 1 2.001 0.703 -0.822 0.00 0.00 +0.112 C ATOM 3 C LIG 1 0.801 -0.201 -1.141 0.00 0.00 +0.122 C ATOM 4 N LIG 1 -0.411 0.247 -0.458 0.00 0.00 -0.299 N ATOM 5 C LIG 1 -1.576 0.443 -1.208 0.00 0.00 +0.233 C ATOM 6 O LIG 1 -1.571 0.321 -2.438 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 -0.335 0.357 1.000 0.00 0.00 +0.109 C ATOM 8 C LIG 1 1.100 0.298 1.534 0.00 0.00 +0.042 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 4.181 2.344 0.902 0.00 0.00 +0.269 C ATOM 10 N LIG 1 3.341 1.286 1.240 0.00 0.00 -0.306 N ATOM 11 H LIG 1 3.840 0.461 1.577 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 3.745 3.363 0.367 0.00 0.00 -0.268 OA BRANCH 9 16 ATOM 13 C LIG 1 9.437 2.449 1.385 0.00 0.00 +0.053 C ATOM 14 C LIG 1 7.989 2.109 1.423 0.00 0.00 +0.007 A ATOM 15 S LIG 1 6.810 3.207 0.830 0.00 0.00 -0.068 S ATOM 16 C LIG 1 5.582 2.079 1.213 0.00 0.00 +0.163 A ATOM 17 N LIG 1 5.986 0.949 1.776 0.00 0.00 -0.242 NA ATOM 18 C LIG 1 7.363 0.971 1.893 0.00 0.00 +0.122 A ENDBRANCH 9 16 ENDBRANCH 1 10 BRANCH 2 19 ATOM 19 C LIG 1 3.285 0.016 -1.273 0.00 0.00 +0.220 C ATOM 20 N LIG 1 3.598 -1.166 -0.639 0.00 0.00 -0.310 N ATOM 21 H LIG 1 3.091 -1.451 0.187 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 4.006 0.502 -2.142 0.00 0.00 -0.275 OA BRANCH 20 23 ATOM 23 C LIG 1 4.887 -1.780 -0.860 0.00 0.00 +0.146 C BRANCH 23 24 ATOM 24 C LIG 1 4.924 -3.084 -0.131 0.00 0.00 +0.007 A ATOM 25 S LIG 1 5.066 -3.122 1.580 0.00 0.00 -0.100 S ATOM 26 C LIG 1 5.048 -4.833 1.610 0.00 0.00 +0.045 A ATOM 27 C LIG 1 4.934 -5.369 0.346 0.00 0.00 +0.008 A ATOM 28 C LIG 1 4.859 -4.360 -0.660 0.00 0.00 +0.013 A ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 2 19 BRANCH 5 29 ATOM 29 C LIG 1 -2.889 0.832 -0.467 0.00 0.00 +0.141 C BRANCH 29 30 ATOM 30 N LIG 1 -3.780 -0.344 -0.276 0.00 0.00 -0.303 NA ATOM 31 H LIG 1 -4.602 -0.022 0.231 0.00 0.00 +0.123 HD BRANCH 30 32 ATOM 32 C LIG 1 -4.217 -1.002 -1.529 0.00 0.00 +0.054 C ATOM 33 C LIG 1 -3.518 -2.370 -1.678 0.00 0.00 +0.019 C ATOM 34 C LIG 1 -3.997 -3.414 -0.663 0.00 0.00 +0.002 C ATOM 35 C LIG 1 -5.517 -3.577 -0.695 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -6.229 -2.239 -0.512 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -5.750 -1.204 -1.534 0.00 0.00 +0.019 C ENDBRANCH 30 32 ENDBRANCH 29 30 BRANCH 29 38 ATOM 38 C LIG 1 -3.537 2.050 -1.174 0.00 0.00 +0.028 C BRANCH 38 39 ATOM 39 C LIG 1 -4.801 2.626 -0.521 0.00 0.00 +0.003 C BRANCH 39 40 ATOM 40 C LIG 1 -4.572 3.177 0.890 0.00 0.00 +0.015 C BRANCH 40 41 ATOM 41 C LIG 1 -5.845 3.746 1.529 0.00 0.00 +0.077 C BRANCH 41 42 ATOM 42 N LIG 1 -6.359 4.923 0.842 0.00 0.00 -0.330 NA ATOM 43 H LIG 1 -6.699 4.669 -0.084 0.00 0.00 +0.118 HD ATOM 44 H LIG 1 -5.614 5.601 0.691 0.00 0.00 +0.118 HD ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 29 38 ENDBRANCH 5 29 TORSDOF 13