REMARK Name = BDB013221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.861 0.813 0.149 0.00 0.00 +0.045 A ATOM 2 C LIG 1 1.411 -0.474 -0.104 0.00 0.00 +0.173 A ATOM 3 N LIG 1 2.767 -0.546 -0.299 0.00 0.00 -0.253 N ATOM 4 C LIG 1 3.027 -1.853 -0.589 0.00 0.00 +0.232 A ATOM 5 N LIG 1 1.918 -2.555 -0.513 0.00 0.00 -0.137 NA ATOM 6 C LIG 1 3.611 0.565 -0.230 0.00 0.00 +0.203 A ATOM 7 N LIG 1 3.107 1.749 -0.012 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 0.894 -1.683 -0.208 0.00 0.00 -0.129 NA ATOM 9 C LIG 1 1.741 1.839 0.182 0.00 0.00 +0.126 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -3.303 1.516 0.856 0.00 0.00 +0.089 A ATOM 11 C LIG 1 -2.629 0.540 1.590 0.00 0.00 +0.027 A ATOM 12 C LIG 1 -1.271 0.315 1.350 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -0.575 1.075 0.397 0.00 0.00 -0.013 A ATOM 14 C LIG 1 -1.270 2.063 -0.322 0.00 0.00 +0.010 A ATOM 15 C LIG 1 -2.628 2.290 -0.091 0.00 0.00 +0.027 A BRANCH 10 16 ATOM 16 S LIG 1 -5.034 1.812 1.151 0.00 0.00 -0.000 S ATOM 17 O LIG 1 -5.370 1.215 2.429 0.00 0.00 -0.169 OA ATOM 18 O LIG 1 -5.247 3.231 0.929 0.00 0.00 -0.169 OA BRANCH 16 23 ATOM 19 C LIG 1 -8.967 -1.869 -0.634 0.00 0.00 +0.104 C ATOM 20 N LIG 1 -7.802 -1.353 0.079 0.00 0.00 -0.305 NA ATOM 21 C LIG 1 -6.600 -1.421 -0.757 0.00 0.00 +0.086 C ATOM 22 C LIG 1 -5.475 -0.570 -0.181 0.00 0.00 +0.042 C ATOM 23 C LIG 1 -5.866 0.912 -0.163 0.00 0.00 +0.138 C ATOM 24 C LIG 1 -7.387 1.109 -0.074 0.00 0.00 +0.042 C ATOM 25 C LIG 1 -8.055 -0.037 0.680 0.00 0.00 +0.086 C ENDBRANCH 16 23 ENDBRANCH 10 16 ENDBRANCH 1 13 BRANCH 6 26 ATOM 26 N LIG 1 4.970 0.428 -0.409 0.00 0.00 -0.310 N ATOM 27 H LIG 1 5.349 1.361 -0.576 0.00 0.00 +0.149 HD BRANCH 26 28 ATOM 28 C LIG 1 5.761 -0.188 0.654 0.00 0.00 +0.140 C BRANCH 28 29 ATOM 29 C LIG 1 7.226 -0.077 0.314 0.00 0.00 -0.020 A ATOM 30 C LIG 1 7.938 -1.071 -0.399 0.00 0.00 +0.025 A ATOM 31 C LIG 1 9.285 -0.866 -0.679 0.00 0.00 +0.135 A ATOM 32 O LIG 1 9.796 -1.925 -1.365 0.00 0.00 -0.463 OA ATOM 33 C LIG 1 8.785 -2.813 -1.535 0.00 0.00 +0.196 A ATOM 34 C LIG 1 10.003 0.267 -0.308 0.00 0.00 +0.047 A ATOM 35 C LIG 1 9.297 1.250 0.387 0.00 0.00 +0.004 A ATOM 36 C LIG 1 7.626 -2.340 -0.964 0.00 0.00 +0.050 A ATOM 37 C LIG 1 7.942 1.085 0.688 0.00 0.00 +0.006 A ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 6 26 TORSDOF 6