REMARK Name = BDB041426 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.345 1.058 0.012 0.00 0.00 -0.019 A ATOM 2 C LIG 1 0.628 1.964 1.065 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.137 1.998 2.235 0.00 0.00 -0.010 A ATOM 4 C LIG 1 0.339 2.995 3.153 0.00 0.00 +0.016 A ATOM 5 C LIG 1 1.427 3.685 2.678 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.225 1.097 2.361 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -1.546 0.189 1.343 0.00 0.00 -0.039 A ATOM 8 S LIG 1 1.889 3.152 1.130 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -0.752 0.187 0.189 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 1.148 0.991 -1.274 0.00 0.00 +0.121 C BRANCH 10 13 ATOM 11 C LIG 1 4.881 0.633 -1.963 0.00 0.00 +0.007 C ATOM 12 C LIG 1 3.369 0.832 -2.197 0.00 0.00 +0.089 C ATOM 13 N LIG 1 2.498 0.427 -1.085 0.00 0.00 -0.292 NA ATOM 14 C LIG 1 2.437 -1.044 -0.946 0.00 0.00 +0.140 C ATOM 15 C LIG 1 3.594 -1.659 -0.179 0.00 0.00 +0.058 A ATOM 16 C LIG 1 4.912 -1.575 -0.639 0.00 0.00 -0.025 A ATOM 17 C LIG 1 5.909 -2.213 0.113 0.00 0.00 +0.007 A ATOM 18 C LIG 1 5.580 -2.890 1.280 0.00 0.00 +0.020 A ATOM 19 C LIG 1 4.253 -2.922 1.658 0.00 0.00 +0.111 A ATOM 20 N LIG 1 3.262 -2.338 0.955 0.00 0.00 -0.258 NA ATOM 21 C LIG 1 5.277 -0.852 -1.906 0.00 0.00 +0.041 C BRANCH 11 23 ATOM 22 C LIG 1 6.900 1.510 -0.649 0.00 0.00 +0.004 C ATOM 23 C LIG 1 5.383 1.478 -0.771 0.00 0.00 +0.002 C ENDBRANCH 11 23 ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 7 24 ATOM 24 C LIG 1 -2.703 -0.811 1.444 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -3.767 -0.626 0.341 0.00 0.00 -0.034 A ATOM 26 C LIG 1 -4.458 0.594 0.086 0.00 0.00 -0.017 A ATOM 27 C LIG 1 -4.185 1.873 0.825 0.00 0.00 +0.046 C ATOM 28 C LIG 1 -5.413 0.590 -0.961 0.00 0.00 +0.116 A ATOM 29 N LIG 1 -6.206 1.609 -1.433 0.00 0.00 -0.129 NA ATOM 30 N LIG 1 -6.948 1.137 -2.425 0.00 0.00 -0.065 NA ATOM 31 N LIG 1 -6.630 -0.160 -2.580 0.00 0.00 -0.247 N ATOM 32 C LIG 1 -7.291 -0.927 -3.602 0.00 0.00 +0.175 C ATOM 33 C LIG 1 -5.669 -0.562 -1.693 0.00 0.00 +0.089 A ATOM 34 C LIG 1 -5.015 -1.768 -1.462 0.00 0.00 +0.030 A ATOM 35 C LIG 1 -4.065 -1.771 -0.437 0.00 0.00 +0.007 A ENDBRANCH 24 25 BRANCH 24 36 ATOM 36 C LIG 1 -3.347 -0.949 2.837 0.00 0.00 +0.133 C BRANCH 36 37 ATOM 37 C LIG 1 -4.188 -2.190 2.952 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -3.971 -3.278 2.446 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -5.249 -2.015 3.764 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -5.698 -2.887 3.766 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 7 24 TORSDOF 8