REMARK Name = BDB060131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.655 -0.413 -0.627 0.00 0.00 -0.192 N ENDROOT BRANCH 1 7 ATOM 2 N LIG 1 3.179 0.037 -0.784 0.00 0.00 -0.325 N ATOM 3 C LIG 1 1.983 0.156 -1.532 0.00 0.00 +0.035 A ATOM 4 C LIG 1 1.863 0.481 -2.875 0.00 0.00 +0.023 A ATOM 5 C LIG 1 0.593 0.528 -3.452 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.543 0.231 -2.690 0.00 0.00 +0.025 A ATOM 7 C LIG 1 -0.432 -0.131 -1.343 0.00 0.00 +0.057 A ATOM 8 C LIG 1 0.838 -0.149 -0.774 0.00 0.00 -0.002 A ATOM 9 C LIG 1 1.275 -0.515 0.605 0.00 0.00 +0.058 C ATOM 10 C LIG 1 2.700 0.051 0.612 0.00 0.00 +0.110 C BRANCH 2 11 ATOM 11 C LIG 1 4.277 0.940 -1.135 0.00 0.00 +0.140 C BRANCH 11 16 ATOM 12 C LIG 1 9.028 -0.178 2.058 0.00 0.00 +0.044 C ATOM 13 C LIG 1 7.822 0.120 1.218 0.00 0.00 -0.050 A ATOM 14 C LIG 1 7.181 1.360 1.312 0.00 0.00 +0.003 A ATOM 15 C LIG 1 6.039 1.629 0.553 0.00 0.00 +0.005 A ATOM 16 C LIG 1 5.510 0.655 -0.305 0.00 0.00 -0.030 A ATOM 17 C LIG 1 6.146 -0.592 -0.386 0.00 0.00 +0.005 A ATOM 18 C LIG 1 7.288 -0.859 0.373 0.00 0.00 +0.003 A ENDBRANCH 11 16 ENDBRANCH 2 11 ENDBRANCH 1 7 BRANCH 1 19 ATOM 19 S LIG 1 -2.256 0.933 0.261 0.00 0.00 +0.076 S ATOM 20 O LIG 1 -2.215 2.116 -0.575 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -1.566 0.949 1.534 0.00 0.00 -0.150 OA BRANCH 19 22 ATOM 22 C LIG 1 -4.003 0.535 0.529 0.00 0.00 +0.115 A ATOM 23 C LIG 1 -4.484 0.155 1.807 0.00 0.00 -0.023 A ATOM 24 C LIG 1 -3.635 0.030 3.044 0.00 0.00 +0.046 C ATOM 25 C LIG 1 -5.857 -0.125 1.961 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -6.751 -0.037 0.894 0.00 0.00 -0.050 A ATOM 27 C LIG 1 -8.213 -0.300 1.101 0.00 0.00 +0.044 C ATOM 28 C LIG 1 -6.272 0.364 -0.352 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -4.908 0.644 -0.560 0.00 0.00 -0.023 A ATOM 30 C LIG 1 -4.509 1.070 -1.948 0.00 0.00 +0.046 C ENDBRANCH 19 22 ENDBRANCH 1 19 BRANCH 1 31 ATOM 31 C LIG 1 -1.683 -1.726 0.073 0.00 0.00 +0.251 C BRANCH 31 32 ATOM 32 C LIG 1 -3.023 -2.414 0.040 0.00 0.00 +0.324 C ATOM 33 O LIG 1 -3.503 -3.075 0.949 0.00 0.00 -0.249 OA BRANCH 32 34 ATOM 34 O LIG 1 -3.677 -2.301 -1.133 0.00 0.00 -0.479 OA ATOM 35 H LIG 1 -4.531 -2.757 -0.980 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 8