REMARK Name = BDB050543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.289 0.183 0.174 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.036 -0.071 0.452 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.276 -0.539 1.325 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.693 0.493 -0.947 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.072 -0.040 -0.571 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -3.374 0.518 0.043 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -4.372 0.784 -0.870 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -4.276 0.432 -1.811 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -3.504 0.706 1.254 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -5.724 1.095 -0.435 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 C LIG 1 -6.359 2.253 -1.211 0.00 0.00 -0.023 A ATOM 12 C LIG 1 -5.708 2.926 -2.255 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -6.331 3.987 -2.921 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -7.607 4.399 -2.551 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -8.266 3.755 -1.510 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -7.646 2.696 -0.844 0.00 0.00 +0.006 A ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 C LIG 1 -6.534 -0.201 -0.469 0.00 0.00 -0.023 A ATOM 18 C LIG 1 -6.571 -1.022 0.672 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -7.281 -2.223 0.658 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.962 -2.620 -0.494 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -7.911 -1.833 -1.642 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -7.195 -0.635 -1.634 0.00 0.00 +0.006 A ENDBRANCH 10 17 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -2.267 -1.425 -1.212 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 -2.891 -2.473 -0.275 0.00 0.00 +0.003 C BRANCH 24 25 ATOM 25 C LIG 1 -2.008 -3.708 -0.042 0.00 0.00 +0.015 C BRANCH 25 26 ATOM 26 C LIG 1 -0.712 -3.441 0.736 0.00 0.00 +0.077 C BRANCH 26 27 ATOM 27 N LIG 1 -0.972 -2.822 2.038 0.00 0.00 -0.330 NA ATOM 28 H LIG 1 -1.624 -3.407 2.564 0.00 0.00 +0.118 HD ATOM 29 H LIG 1 -0.097 -2.842 2.570 0.00 0.00 +0.118 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 1.228 0.094 1.399 0.00 0.00 +0.162 C BRANCH 30 31 ATOM 31 C LIG 1 1.037 1.293 2.335 0.00 0.00 +0.018 C ATOM 32 C LIG 1 1.869 1.207 3.615 0.00 0.00 +0.006 C ATOM 33 C LIG 1 1.718 2.597 4.223 0.00 0.00 +0.000 C ATOM 34 C LIG 1 1.497 3.549 3.036 0.00 0.00 +0.000 C ATOM 35 C LIG 1 1.449 2.661 1.790 0.00 0.00 +0.006 C ENDBRANCH 30 31 BRANCH 30 37 ATOM 36 C LIG 1 3.144 -1.323 0.789 0.00 0.00 +0.234 C ATOM 37 N LIG 1 2.601 -0.062 0.929 0.00 0.00 -0.302 N ATOM 38 H LIG 1 2.947 0.667 0.306 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 2.615 -2.343 1.238 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 4.480 -1.377 0.032 0.00 0.00 +0.165 C BRANCH 40 42 ATOM 41 C LIG 1 6.386 -2.961 0.138 0.00 0.00 +0.213 C ATOM 42 N LIG 1 5.034 -2.721 0.234 0.00 0.00 -0.304 N ATOM 43 H LIG 1 4.433 -3.384 0.725 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 7.188 -2.127 -0.275 0.00 0.00 -0.276 OA BRANCH 41 46 ATOM 45 C LIG 1 8.285 -4.538 0.640 0.00 0.00 +0.013 C ATOM 46 C LIG 1 6.776 -4.346 0.612 0.00 0.00 +0.092 C ENDBRANCH 41 46 ENDBRANCH 40 42 BRANCH 40 47 ATOM 47 C LIG 1 4.250 -1.058 -1.452 0.00 0.00 +0.094 C BRANCH 47 48 ATOM 48 C LIG 1 5.000 0.177 -1.851 0.00 0.00 +0.082 A ATOM 49 S LIG 1 6.155 0.113 -3.119 0.00 0.00 -0.072 S ATOM 50 C LIG 1 6.497 1.782 -2.897 0.00 0.00 +0.042 A ATOM 51 C LIG 1 5.688 2.287 -1.870 0.00 0.00 +0.114 A ATOM 52 C LIG 1 5.834 3.652 -1.533 0.00 0.00 +0.150 A ATOM 53 C LIG 1 6.760 4.462 -2.205 0.00 0.00 +0.040 A ATOM 54 C LIG 1 7.549 3.931 -3.225 0.00 0.00 +0.004 A ATOM 55 F LIG 1 5.091 4.196 -0.551 0.00 0.00 -0.203 F ATOM 56 C LIG 1 7.427 2.586 -3.589 0.00 0.00 +0.017 A ATOM 57 N LIG 1 4.821 1.357 -1.291 0.00 0.00 -0.241 NA ENDBRANCH 47 48 ENDBRANCH 40 47 ENDBRANCH 36 40 ENDBRANCH 30 37 ENDBRANCH 1 30 TORSDOF 18