REMARK Name = BDB011977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.391 -0.323 0.240 0.00 0.00 +0.179 C ATOM 2 C LIG 1 -0.229 -1.177 -0.210 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -0.355 -2.410 -0.216 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.960 -0.544 -0.571 0.00 0.00 -0.264 N ATOM 5 C LIG 1 1.207 0.895 -0.582 0.00 0.00 +0.059 A ATOM 6 C LIG 1 0.669 1.876 0.307 0.00 0.00 +0.074 A ATOM 7 C LIG 1 1.311 3.135 0.353 0.00 0.00 +0.026 A ATOM 8 C LIG 1 2.284 3.527 -0.563 0.00 0.00 +0.002 A ATOM 9 C LIG 1 2.665 2.646 -1.549 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -0.423 1.692 1.259 0.00 0.00 -0.189 N ATOM 11 C LIG 1 2.139 1.356 -1.545 0.00 0.00 +0.025 A ATOM 12 C LIG 1 -0.918 0.329 1.528 0.00 0.00 +0.164 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -3.548 -1.271 -0.509 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -2.560 -1.187 0.453 0.00 0.00 -0.301 N ATOM 15 H LIG 1 -2.373 -2.043 0.964 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 -3.616 -0.516 -1.478 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -4.566 -2.407 -0.263 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -4.003 -3.706 -0.834 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -6.604 -1.086 -0.202 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -5.855 -2.109 -0.923 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -5.639 -1.749 -1.858 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 10 22 ATOM 22 S LIG 1 -1.651 2.895 1.432 0.00 0.00 +0.114 S ATOM 23 O LIG 1 -2.357 2.592 2.660 0.00 0.00 -0.138 OA ATOM 24 O LIG 1 -1.160 4.233 1.199 0.00 0.00 -0.138 OA BRANCH 22 25 ATOM 25 N LIG 1 -2.683 2.505 0.146 0.00 0.00 -0.170 NA ATOM 26 C LIG 1 -4.115 2.757 0.413 0.00 0.00 +0.132 C ATOM 27 C LIG 1 -2.287 3.020 -1.183 0.00 0.00 +0.132 C ENDBRANCH 22 25 ENDBRANCH 10 22 BRANCH 4 28 ATOM 28 C LIG 1 2.030 -1.473 -1.036 0.00 0.00 +0.149 C BRANCH 28 29 ATOM 29 C LIG 1 3.449 -1.241 -0.505 0.00 0.00 -0.019 A ATOM 30 C LIG 1 3.704 -1.107 0.900 0.00 0.00 -0.013 A ATOM 31 C LIG 1 5.006 -0.752 1.333 0.00 0.00 -0.018 A ATOM 32 C LIG 1 5.279 -0.561 2.698 0.00 0.00 +0.008 A ATOM 33 C LIG 1 4.292 -0.748 3.661 0.00 0.00 +0.001 A ATOM 34 C LIG 1 3.023 -1.146 3.268 0.00 0.00 +0.001 A ATOM 35 C LIG 1 6.036 -0.604 0.401 0.00 0.00 +0.009 A ATOM 36 C LIG 1 5.813 -0.845 -0.950 0.00 0.00 +0.004 A ATOM 37 C LIG 1 2.741 -1.330 1.912 0.00 0.00 +0.009 A ATOM 38 C LIG 1 4.539 -1.192 -1.416 0.00 0.00 -0.045 A ATOM 39 C LIG 1 4.395 -1.496 -2.886 0.00 0.00 +0.044 C ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 7