REMARK Name = BDB012745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -3.191 -0.146 -1.369 0.00 0.00 -0.364 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -4.292 0.335 -0.573 0.00 0.00 +0.136 C ATOM 3 C LIG 1 -5.026 1.394 -1.390 0.00 0.00 +0.040 C BRANCH 2 4 ATOM 4 C LIG 1 -5.184 -0.863 -0.228 0.00 0.00 +0.156 C BRANCH 4 5 ATOM 5 N LIG 1 -6.151 -0.576 0.806 0.00 0.00 -0.312 N ATOM 6 C LIG 1 -7.467 -0.262 0.633 0.00 0.00 +0.169 A ATOM 7 C LIG 1 -7.957 -0.083 1.907 0.00 0.00 +0.172 A ATOM 8 C LIG 1 -9.350 0.281 2.048 0.00 0.00 +0.280 A ATOM 9 N LIG 1 -9.993 0.371 0.821 0.00 0.00 -0.293 N ATOM 10 H LIG 1 -10.953 0.667 0.864 0.00 0.00 +0.172 HD ATOM 11 C LIG 1 -9.382 0.175 -0.402 0.00 0.00 +0.195 A ATOM 12 O LIG 1 -9.936 0.500 3.103 0.00 0.00 -0.265 OA ATOM 13 N LIG 1 -6.984 -0.284 2.854 0.00 0.00 -0.229 NA ATOM 14 N LIG 1 -8.124 -0.143 -0.545 0.00 0.00 -0.196 NA ATOM 15 C LIG 1 -5.907 -0.589 2.157 0.00 0.00 +0.201 A BRANCH 11 16 ATOM 16 N LIG 1 -10.171 0.322 -1.496 0.00 0.00 -0.329 N ATOM 17 H LIG 1 -11.126 -0.000 -1.405 0.00 0.00 +0.145 HD ATOM 18 H LIG 1 -9.722 -0.038 -2.333 0.00 0.00 +0.145 HD ENDBRANCH 11 16 ENDBRANCH 4 5 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 C LIG 1 -1.934 0.435 -0.982 0.00 0.00 +0.273 C BRANCH 19 20 ATOM 20 P LIG 1 -1.242 -0.567 0.362 0.00 0.00 +0.294 P ATOM 21 O LIG 1 -2.208 -0.748 1.495 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 N LIG 1 0.234 -0.016 0.776 0.00 0.00 -0.244 NA ATOM 23 H LIG 1 0.223 0.737 1.455 0.00 0.00 +0.131 HD BRANCH 22 24 ATOM 24 C LIG 1 1.272 0.187 -0.219 0.00 0.00 +0.090 C BRANCH 24 25 ATOM 25 C LIG 1 2.599 0.521 0.465 0.00 0.00 +0.016 C BRANCH 25 26 ATOM 26 C LIG 1 3.729 0.837 -0.522 0.00 0.00 +0.001 C BRANCH 26 27 ATOM 27 C LIG 1 4.126 -0.358 -1.394 0.00 0.00 +0.000 C BRANCH 27 28 ATOM 28 C LIG 1 5.358 -0.077 -2.263 0.00 0.00 +0.000 C BRANCH 28 29 ATOM 29 C LIG 1 6.675 -0.618 -1.695 0.00 0.00 -0.000 C BRANCH 29 30 ATOM 30 C LIG 1 7.096 0.018 -0.370 0.00 0.00 -0.000 C BRANCH 30 31 ATOM 31 C LIG 1 8.484 -0.462 0.060 0.00 0.00 -0.000 C BRANCH 31 33 ATOM 32 C LIG 1 10.281 -0.308 1.820 0.00 0.00 +0.004 C ATOM 33 C LIG 1 8.902 0.166 1.389 0.00 0.00 -0.003 C ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 20 22 BRANCH 20 34 ATOM 34 O LIG 1 -0.987 -1.983 -0.363 0.00 0.00 -0.331 OA ATOM 35 H LIG 1 -1.824 -2.416 -0.615 0.00 0.00 +0.219 HD ENDBRANCH 20 34 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 17