REMARK Name = BDB012743 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.031 -0.739 -0.198 0.00 0.00 -0.364 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.226 -0.008 -1.139 0.00 0.00 +0.273 C BRANCH 2 3 ATOM 3 P LIG 1 1.368 0.321 -0.354 0.00 0.00 +0.294 P ATOM 4 O LIG 1 1.265 1.185 0.866 0.00 0.00 -0.271 OA BRANCH 3 5 ATOM 5 O LIG 1 1.843 -1.157 0.095 0.00 0.00 -0.331 OA ATOM 6 H LIG 1 1.144 -1.596 0.626 0.00 0.00 +0.219 HD ENDBRANCH 3 5 BRANCH 3 7 ATOM 7 N LIG 1 2.485 0.795 -1.450 0.00 0.00 -0.244 NA ATOM 8 H LIG 1 3.356 0.991 -0.969 0.00 0.00 +0.131 HD BRANCH 7 9 ATOM 9 C LIG 1 2.747 -0.018 -2.631 0.00 0.00 +0.091 C BRANCH 9 10 ATOM 10 C LIG 1 3.961 0.456 -3.444 0.00 0.00 +0.031 C BRANCH 10 11 ATOM 11 C LIG 1 5.292 0.541 -2.683 0.00 0.00 +0.082 C BRANCH 11 12 ATOM 12 N LIG 1 5.615 -0.711 -2.001 0.00 0.00 -0.316 NA ATOM 13 H LIG 1 4.827 -0.997 -1.423 0.00 0.00 +0.122 HD BRANCH 12 14 ATOM 14 C LIG 1 6.806 -0.575 -1.160 0.00 0.00 +0.081 C BRANCH 14 15 ATOM 15 C LIG 1 6.989 -1.786 -0.233 0.00 0.00 +0.016 C BRANCH 15 16 ATOM 16 C LIG 1 5.791 -2.123 0.669 0.00 0.00 +0.016 C BRANCH 16 17 ATOM 17 C LIG 1 5.322 -0.953 1.534 0.00 0.00 +0.077 C BRANCH 17 18 ATOM 18 N LIG 1 4.099 -1.316 2.244 0.00 0.00 -0.330 NA ATOM 19 H LIG 1 3.357 -1.458 1.551 0.00 0.00 +0.118 HD ATOM 20 H LIG 1 3.788 -0.518 2.798 0.00 0.00 +0.118 HD ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 3 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C LIG 1 -1.780 0.119 0.667 0.00 0.00 +0.192 C BRANCH 21 23 ATOM 22 C LIG 1 -3.702 -0.276 -0.912 0.00 0.00 +0.012 C ATOM 23 C LIG 1 -3.191 0.355 0.163 0.00 0.00 -0.032 C BRANCH 23 24 ATOM 24 C LIG 1 -3.946 1.355 1.023 0.00 0.00 +0.157 C BRANCH 24 25 ATOM 25 N LIG 1 -5.301 1.663 0.600 0.00 0.00 -0.311 N ATOM 26 C LIG 1 -6.456 1.123 1.088 0.00 0.00 +0.169 A ATOM 27 C LIG 1 -7.463 1.757 0.395 0.00 0.00 +0.172 A ATOM 28 C LIG 1 -8.827 1.373 0.687 0.00 0.00 +0.280 A ATOM 29 N LIG 1 -8.897 0.402 1.677 0.00 0.00 -0.293 N ATOM 30 H LIG 1 -9.823 0.069 1.883 0.00 0.00 +0.172 HD ATOM 31 C LIG 1 -7.803 -0.163 2.300 0.00 0.00 +0.195 A ATOM 32 O LIG 1 -9.833 1.823 0.147 0.00 0.00 -0.265 OA ATOM 33 N LIG 1 -6.963 2.682 -0.488 0.00 0.00 -0.229 NA ATOM 34 N LIG 1 -6.566 0.167 2.042 0.00 0.00 -0.196 NA ATOM 35 C LIG 1 -5.656 2.607 -0.333 0.00 0.00 +0.202 A BRANCH 31 36 ATOM 36 N LIG 1 -8.069 -1.108 3.237 0.00 0.00 -0.329 N ATOM 37 H LIG 1 -7.248 -1.331 3.792 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 -8.891 -0.957 3.808 0.00 0.00 +0.145 HD ENDBRANCH 31 36 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 18