REMARK Name = BDB043424 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.565 -2.022 0.542 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.756 -1.660 -0.132 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.870 -2.615 0.193 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.536 -1.052 0.086 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.334 0.152 -0.053 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.993 -0.905 -0.379 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -4.164 -1.598 0.386 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 O LIG 1 -3.765 -1.807 1.755 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 -4.551 -2.081 2.261 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -5.525 -0.877 0.323 0.00 0.00 +0.110 C BRANCH 10 11 ATOM 11 S LIG 1 -5.471 0.848 0.917 0.00 0.00 -0.083 S BRANCH 11 14 ATOM 12 C LIG 1 -6.668 3.844 0.831 0.00 0.00 +0.152 C ATOM 13 N LIG 1 -7.436 2.686 0.462 0.00 0.00 -0.312 N ATOM 14 C LIG 1 -7.048 1.379 0.457 0.00 0.00 +0.191 A ATOM 15 N LIG 1 -8.041 0.625 0.045 0.00 0.00 -0.123 NA ATOM 16 N LIG 1 -9.107 1.453 -0.228 0.00 0.00 -0.137 NA ATOM 17 C LIG 1 -8.727 2.686 0.025 0.00 0.00 +0.225 A ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 -3.284 -0.822 -1.894 0.00 0.00 +0.028 C BRANCH 18 19 ATOM 19 C LIG 1 -2.292 0.026 -2.727 0.00 0.00 -0.009 C ATOM 20 C LIG 1 -2.323 1.525 -2.374 0.00 0.00 +0.003 C ATOM 21 C LIG 1 -3.599 2.226 -2.839 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -3.842 2.020 -4.330 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -3.829 0.543 -4.712 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -2.554 -0.152 -4.236 0.00 0.00 +0.003 C ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 1.875 -1.394 0.387 0.00 0.00 -0.302 N ATOM 26 H LIG 1 1.890 -0.409 0.108 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 3.051 -2.107 0.455 0.00 0.00 +0.234 C ATOM 28 O LIG 1 3.066 -3.319 0.675 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 4.329 -1.277 0.196 0.00 0.00 +0.166 C BRANCH 29 30 ATOM 30 N LIG 1 4.415 -0.215 1.194 0.00 0.00 -0.269 N ATOM 31 H LIG 1 4.791 -0.403 2.112 0.00 0.00 +0.153 HD ATOM 32 C LIG 1 3.795 0.983 1.040 0.00 0.00 +0.401 C ATOM 33 O LIG 1 3.155 1.296 0.049 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 3.962 1.715 2.161 0.00 0.00 -0.445 OA BRANCH 34 35 ATOM 35 C LIG 1 3.348 3.023 2.282 0.00 0.00 +0.107 C ATOM 36 C LIG 1 3.757 3.518 3.678 0.00 0.00 +0.055 C ATOM 37 C LIG 1 3.900 3.997 1.236 0.00 0.00 +0.055 C ATOM 38 C LIG 1 1.818 2.927 2.226 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 5.569 -2.185 0.223 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 6.848 -1.463 -0.137 0.00 0.00 -0.045 A ATOM 41 C LIG 1 7.811 -1.191 0.844 0.00 0.00 +0.004 A ATOM 42 C LIG 1 8.987 -0.516 0.513 0.00 0.00 +0.000 A ATOM 43 C LIG 1 9.211 -0.107 -0.800 0.00 0.00 +0.000 A ATOM 44 C LIG 1 8.262 -0.374 -1.784 0.00 0.00 +0.000 A ATOM 45 C LIG 1 7.086 -1.050 -1.455 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 29 39 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 46 ATOM 46 C LIG 1 0.299 -2.457 1.999 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 0.043 -3.923 2.100 0.00 0.00 +0.038 A ATOM 48 N LIG 1 1.003 -4.863 1.811 0.00 0.00 -0.348 N ATOM 49 H LIG 1 1.949 -4.667 1.490 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 0.435 -6.092 1.976 0.00 0.00 +0.196 A ATOM 51 N LIG 1 -0.817 -5.997 2.365 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 -1.068 -4.652 2.460 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 18