REMARK Name = BDB057346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.015 1.749 -1.433 0.00 0.00 +0.113 A ATOM 2 N LIG 1 -0.762 0.398 -1.398 0.00 0.00 -0.292 N ATOM 3 C LIG 1 -1.623 -0.443 -0.721 0.00 0.00 +0.258 A ATOM 4 O LIG 1 -1.390 -1.637 -0.539 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -2.869 0.159 -0.165 0.00 0.00 +0.045 A ATOM 6 C LIG 1 -2.986 1.499 -0.250 0.00 0.00 +0.055 A ATOM 7 N LIG 1 -2.055 2.283 -0.885 0.00 0.00 -0.238 NA ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -4.120 2.349 0.336 0.00 0.00 +0.032 C ATOM 9 C LIG 1 -5.474 2.142 -0.344 0.00 0.00 +0.014 C ATOM 10 C LIG 1 -4.217 2.268 1.862 0.00 0.00 +0.014 C ENDBRANCH 6 8 BRANCH 1 11 ATOM 11 C LIG 1 -0.041 2.662 -2.179 0.00 0.00 +0.074 C BRANCH 11 12 ATOM 12 C LIG 1 -0.296 4.164 -2.021 0.00 0.00 +0.007 C BRANCH 12 14 ATOM 13 C LIG 1 -0.112 6.181 -0.521 0.00 0.00 +0.004 C ATOM 14 C LIG 1 0.135 4.686 -0.647 0.00 0.00 -0.003 C ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 2 15 ATOM 15 C LIG 1 0.406 -0.220 -2.029 0.00 0.00 +0.161 C BRANCH 15 16 ATOM 16 C LIG 1 1.683 -0.114 -1.214 0.00 0.00 -0.028 A ATOM 17 C LIG 1 1.720 -0.467 0.141 0.00 0.00 +0.006 A ATOM 18 C LIG 1 2.908 -0.377 0.873 0.00 0.00 +0.009 A ATOM 19 C LIG 1 4.098 0.046 0.264 0.00 0.00 -0.017 A ATOM 20 C LIG 1 4.063 0.389 -1.096 0.00 0.00 +0.009 A ATOM 21 C LIG 1 2.875 0.299 -1.828 0.00 0.00 +0.006 A BRANCH 19 22 ATOM 22 C LIG 1 5.351 0.124 1.028 0.00 0.00 -0.007 A ATOM 23 C LIG 1 6.025 -0.999 1.560 0.00 0.00 +0.028 A ATOM 24 C LIG 1 7.179 -0.817 2.344 0.00 0.00 +0.012 A ATOM 25 C LIG 1 7.688 0.459 2.585 0.00 0.00 +0.001 A ATOM 26 C LIG 1 7.046 1.568 2.051 0.00 0.00 +0.001 A ATOM 27 C LIG 1 5.890 1.402 1.285 0.00 0.00 +0.009 A BRANCH 23 28 ATOM 28 C LIG 1 5.606 -2.401 1.350 0.00 0.00 +0.183 A ATOM 29 N LIG 1 4.986 -2.800 0.232 0.00 0.00 -0.271 N ATOM 30 H LIG 1 4.702 -2.269 -0.572 0.00 0.00 +0.174 HD ATOM 31 C LIG 1 4.771 -4.118 0.353 0.00 0.00 +0.440 A ATOM 32 O LIG 1 4.225 -4.833 -0.471 0.00 0.00 -0.221 OA ATOM 33 O LIG 1 5.273 -4.530 1.560 0.00 0.00 -0.295 OA ATOM 34 N LIG 1 5.825 -3.366 2.183 0.00 0.00 -0.054 NA ENDBRANCH 23 28 ENDBRANCH 19 22 ENDBRANCH 15 16 ENDBRANCH 2 15 BRANCH 5 35 ATOM 35 C LIG 1 -3.835 -0.824 0.451 0.00 0.00 +0.101 C BRANCH 35 36 ATOM 36 C LIG 1 -4.335 -1.918 -0.524 0.00 0.00 +0.056 C ATOM 37 S LIG 1 -5.122 -1.445 -1.948 0.00 0.00 -0.040 S BRANCH 36 38 ATOM 38 N LIG 1 -4.181 -3.246 -0.149 0.00 0.00 -0.327 N ATOM 39 C LIG 1 -4.651 -4.390 -0.934 0.00 0.00 +0.105 C ATOM 40 C LIG 1 -4.483 -5.589 -0.013 0.00 0.00 +0.020 C ATOM 41 C LIG 1 -3.261 -5.212 0.806 0.00 0.00 +0.020 C ATOM 42 C LIG 1 -3.448 -3.717 1.025 0.00 0.00 +0.105 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11