REMARK Name = BDB003761 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.869 -2.673 1.116 0.00 0.00 -0.284 N ATOM 2 H LIG 1 -0.902 -3.299 1.908 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.167 -2.285 0.799 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.440 -1.490 -0.240 0.00 0.00 -0.195 NA ATOM 5 C LIG 1 -3.728 -1.150 -0.510 0.00 0.00 +0.163 A ATOM 6 N LIG 1 -3.964 -0.322 -1.638 0.00 0.00 -0.326 N ATOM 7 C LIG 1 -4.651 0.897 -1.476 0.00 0.00 +0.056 A ATOM 8 C LIG 1 -5.949 0.926 -0.952 0.00 0.00 +0.063 A ATOM 9 C LIG 1 -6.733 -0.297 -0.659 0.00 0.00 +0.261 A ATOM 10 N LIG 1 -6.175 -1.406 -0.012 0.00 0.00 -0.307 N ATOM 11 C LIG 1 -7.123 -2.418 0.453 0.00 0.00 +0.152 C ATOM 12 O LIG 1 -7.940 -0.238 -0.918 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -6.625 2.152 -0.779 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -6.017 3.360 -1.107 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -4.731 3.351 -1.624 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.061 2.137 -1.808 0.00 0.00 +0.026 A ATOM 17 C LIG 1 -2.859 -0.348 -2.600 0.00 0.00 +0.151 C ATOM 18 C LIG 1 -4.786 -1.624 0.262 0.00 0.00 +0.106 A ATOM 19 C LIG 1 -4.387 -2.450 1.303 0.00 0.00 +0.144 A ATOM 20 N LIG 1 -3.114 -2.788 1.592 0.00 0.00 -0.220 NA ENDBRANCH 1 3 BRANCH 1 24 ATOM 21 C LIG 1 2.993 -1.707 -0.260 0.00 0.00 +0.106 A ATOM 22 C LIG 1 2.806 -2.740 0.655 0.00 0.00 +0.030 A ATOM 23 C LIG 1 1.513 -3.033 1.101 0.00 0.00 +0.025 A ATOM 24 C LIG 1 0.397 -2.306 0.650 0.00 0.00 +0.034 A ATOM 25 C LIG 1 0.616 -1.285 -0.283 0.00 0.00 +0.025 A ATOM 26 C LIG 1 1.903 -0.980 -0.738 0.00 0.00 +0.030 A BRANCH 21 27 ATOM 27 S LIG 1 4.620 -1.305 -0.843 0.00 0.00 +0.061 S ATOM 28 O LIG 1 5.582 -2.118 -0.128 0.00 0.00 -0.153 OA ATOM 29 O LIG 1 4.566 -1.302 -2.290 0.00 0.00 -0.153 OA BRANCH 27 34 ATOM 30 C LIG 1 6.392 3.438 1.885 0.00 0.00 +0.007 C ATOM 31 C LIG 1 6.709 2.215 1.023 0.00 0.00 -0.012 C ATOM 32 C LIG 1 6.136 2.394 -0.391 0.00 0.00 +0.020 C ATOM 33 C LIG 1 5.875 1.046 -1.052 0.00 0.00 +0.110 C ATOM 34 N LIG 1 4.819 0.306 -0.309 0.00 0.00 -0.177 NA ATOM 35 C LIG 1 4.826 0.516 1.167 0.00 0.00 +0.110 C ATOM 36 C LIG 1 6.207 0.916 1.674 0.00 0.00 +0.020 C ENDBRANCH 27 34 ENDBRANCH 21 27 ENDBRANCH 1 24 TORSDOF 4