REMARK Name = BDB020303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.848 -0.771 0.194 0.00 0.00 +0.179 C ATOM 2 N LIG 1 0.530 -0.279 0.636 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.561 -0.590 -0.156 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.412 -1.213 -1.213 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 0.521 0.454 1.904 0.00 0.00 +0.127 C ATOM 6 C LIG 1 1.488 1.646 1.839 0.00 0.00 +0.130 C ATOM 7 N LIG 1 2.777 1.318 1.230 0.00 0.00 -0.263 N ATOM 8 C LIG 1 3.757 2.299 1.215 0.00 0.00 +0.408 C ATOM 9 O LIG 1 3.552 3.449 1.586 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 3.033 -0.091 0.917 0.00 0.00 +0.143 C ENDROOT BRANCH 1 12 ATOM 11 O LIG 1 1.432 -2.841 1.416 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 1.975 -2.284 0.465 0.00 0.00 +0.235 C ATOM 13 N LIG 1 2.848 -2.934 -0.380 0.00 0.00 -0.309 N ATOM 14 H LIG 1 2.984 -2.544 -1.306 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 3.071 -4.357 -0.249 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 4.365 -4.675 -0.934 0.00 0.00 +0.007 A ATOM 17 S LIG 1 4.387 -5.587 -2.384 0.00 0.00 -0.100 S ATOM 18 C LIG 1 6.094 -5.509 -2.484 0.00 0.00 +0.045 A ATOM 19 C LIG 1 6.638 -4.789 -1.444 0.00 0.00 +0.008 A ATOM 20 C LIG 1 5.641 -4.312 -0.545 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 12 BRANCH 3 21 ATOM 21 C LIG 1 -1.981 -0.138 0.289 0.00 0.00 +0.144 C BRANCH 21 22 ATOM 22 C LIG 1 -2.187 1.366 -0.037 0.00 0.00 +0.018 C ATOM 23 C LIG 1 -3.402 1.933 0.717 0.00 0.00 +0.024 C ATOM 24 C LIG 1 -3.846 3.264 0.123 0.00 0.00 +0.108 C ATOM 25 N LIG 1 -4.274 3.113 -1.261 0.00 0.00 -0.296 N ATOM 26 C LIG 1 -5.217 4.022 -1.753 0.00 0.00 +0.265 C ATOM 27 O LIG 1 -5.529 5.018 -1.096 0.00 0.00 -0.268 OA ATOM 28 C LIG 1 -3.661 2.033 -2.039 0.00 0.00 +0.108 C ATOM 29 C LIG 1 -2.255 1.691 -1.546 0.00 0.00 +0.024 C BRANCH 26 30 ATOM 30 C LIG 1 -5.847 3.784 -3.067 0.00 0.00 +0.133 A ATOM 31 N LIG 1 -5.848 2.556 -3.732 0.00 0.00 -0.243 NA ATOM 32 C LIG 1 -6.519 2.649 -4.855 0.00 0.00 +0.156 A ATOM 33 S LIG 1 -7.187 4.184 -5.208 0.00 0.00 -0.083 S ATOM 34 C LIG 1 -6.557 4.773 -3.731 0.00 0.00 +0.079 A ENDBRANCH 26 30 ENDBRANCH 21 22 BRANCH 21 35 ATOM 35 N LIG 1 -3.003 -0.963 -0.398 0.00 0.00 -0.303 NA ATOM 36 H LIG 1 -2.571 -1.289 -1.271 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 -3.486 -2.146 0.331 0.00 0.00 +0.054 C ATOM 38 C LIG 1 -2.397 -3.154 0.738 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -2.894 -4.229 1.716 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -4.411 -4.340 1.764 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -5.071 -3.009 2.125 0.00 0.00 +0.002 C ATOM 42 C LIG 1 -4.366 -1.782 1.533 0.00 0.00 +0.019 C ENDBRANCH 35 37 ENDBRANCH 21 35 ENDBRANCH 3 21 BRANCH 8 43 ATOM 43 O LIG 1 4.967 1.828 0.726 0.00 0.00 -0.410 OA BRANCH 43 44 ATOM 44 C LIG 1 5.997 2.770 0.801 0.00 0.00 +0.151 A ATOM 45 C LIG 1 6.832 2.820 1.920 0.00 0.00 +0.083 A ATOM 46 CL LIG 1 6.609 1.753 3.255 0.00 0.00 -0.080 Cl ATOM 47 C LIG 1 7.878 3.742 1.954 0.00 0.00 +0.024 A ATOM 48 C LIG 1 8.090 4.598 0.869 0.00 0.00 +0.002 A ATOM 49 C LIG 1 7.260 4.529 -0.254 0.00 0.00 +0.004 A ATOM 50 C LIG 1 6.214 3.608 -0.294 0.00 0.00 +0.048 A ENDBRANCH 43 44 ENDBRANCH 8 43 TORSDOF 10