REMARK Name = BDB037703 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.732 1.808 -0.033 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.402 0.987 -0.185 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.347 -0.398 -0.106 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.649 -0.889 -0.377 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.471 0.144 -0.599 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.911 -1.135 0.222 0.00 0.00 +0.057 C ATOM 7 C LIG 1 2.065 -0.314 -0.383 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -1.744 1.266 -0.364 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.984 1.157 0.097 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.993 1.737 0.516 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.083 -2.303 -0.441 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.437 -2.610 -0.320 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -3.892 -3.976 -0.303 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -5.392 -3.984 -0.233 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -5.854 -2.552 -0.237 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -4.687 -4.574 -1.425 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -4.573 -1.690 -0.066 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -1.252 -3.203 -0.577 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -4.524 -1.116 1.296 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -4.494 -0.662 2.366 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -2.544 2.483 -0.263 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -2.287 3.511 -1.369 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -2.591 4.921 -0.888 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -3.740 4.892 -0.051 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -3.488 4.300 1.223 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -2.613 3.050 1.157 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 3.390 -0.866 -0.080 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.656 -0.814 0.894 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 4.415 -0.758 -1.004 0.00 0.00 +0.253 C ATOM 30 O LIG 1 4.194 -0.408 -2.161 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 5.735 -1.085 -0.497 0.00 0.00 +0.094 A ATOM 32 S LIG 1 7.132 -0.716 -1.426 0.00 0.00 -0.059 S ATOM 33 C LIG 1 8.142 -1.376 -0.193 0.00 0.00 +0.182 A ATOM 34 N LIG 1 7.489 -1.859 0.853 0.00 0.00 -0.243 NA ATOM 35 C LIG 1 6.127 -1.699 0.676 0.00 0.00 +0.132 A BRANCH 33 36 ATOM 36 C LIG 1 9.634 -1.361 -0.388 0.00 0.00 +0.441 C ATOM 37 F LIG 1 10.120 -0.098 -0.541 0.00 0.00 -0.164 F ATOM 38 F LIG 1 10.307 -1.906 0.661 0.00 0.00 -0.164 F ATOM 39 F LIG 1 10.016 -2.059 -1.493 0.00 0.00 -0.164 F ENDBRANCH 33 36 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 40 ATOM 40 C LIG 1 1.079 -1.346 1.722 0.00 0.00 -0.001 C ATOM 41 C LIG 1 0.382 -2.493 2.414 0.00 0.00 +0.004 C ATOM 42 C LIG 1 1.876 -2.513 2.257 0.00 0.00 +0.004 C ENDBRANCH 6 40 BRANCH 1 44 ATOM 43 C LIG 1 1.458 3.898 -1.155 0.00 0.00 +0.025 C ATOM 44 C LIG 1 0.793 3.259 0.060 0.00 0.00 +0.112 C ENDBRANCH 1 44 TORSDOF 8