REMARK Name = BDB044274 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.301 0.402 -0.627 0.00 0.00 -0.303 N ATOM 2 H LIG 1 -1.253 1.401 -0.455 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.842 -0.371 0.380 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.555 -1.562 0.535 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.270 -0.151 -1.497 0.00 0.00 +0.156 C ATOM 6 C LIG 1 -0.266 0.583 -2.835 0.00 0.00 +0.038 C BRANCH 5 9 ATOM 7 N LIG 1 2.110 -0.747 -1.467 0.00 0.00 -0.308 N ATOM 8 H LIG 1 1.861 -1.420 -2.181 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 1.116 -0.044 -0.824 0.00 0.00 +0.233 C ATOM 10 O LIG 1 1.329 0.646 0.169 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 3.469 -0.865 -0.924 0.00 0.00 +0.102 C BRANCH 11 12 ATOM 12 C LIG 1 4.487 -0.964 -2.091 0.00 0.00 +0.144 C BRANCH 12 13 ATOM 13 O LIG 1 4.161 -2.103 -2.911 0.00 0.00 -0.389 OA ATOM 14 H LIG 1 4.498 -2.892 -2.450 0.00 0.00 +0.210 HD ENDBRANCH 12 13 BRANCH 12 15 ATOM 15 C LIG 1 4.505 0.271 -3.011 0.00 0.00 +0.102 C BRANCH 15 16 ATOM 16 S LIG 1 5.051 1.796 -2.157 0.00 0.00 -0.155 S BRANCH 16 17 ATOM 17 C LIG 1 3.521 2.804 -2.330 0.00 0.00 +0.040 C ATOM 18 C LIG 1 3.436 3.382 -3.751 0.00 0.00 +0.018 C ATOM 19 C LIG 1 3.527 3.921 -1.290 0.00 0.00 +0.018 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 20 ATOM 20 C LIG 1 3.503 -2.090 0.021 0.00 0.00 +0.028 C BRANCH 20 22 ATOM 21 C LIG 1 4.735 -3.649 1.564 0.00 0.00 +0.007 C ATOM 22 C LIG 1 4.860 -2.397 0.685 0.00 0.00 -0.015 C ATOM 23 C LIG 1 5.378 -1.230 1.529 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 11 20 ENDBRANCH 7 11 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 24 ATOM 24 C LIG 1 -2.832 0.366 1.311 0.00 0.00 +0.166 C BRANCH 24 25 ATOM 25 N LIG 1 -3.604 -0.660 2.010 0.00 0.00 -0.269 N ATOM 26 H LIG 1 -3.078 -1.415 2.448 0.00 0.00 +0.153 HD ATOM 27 C LIG 1 -4.807 -1.075 1.527 0.00 0.00 +0.401 C ATOM 28 O LIG 1 -5.473 -0.474 0.701 0.00 0.00 -0.226 OA BRANCH 27 29 ATOM 29 O LIG 1 -5.116 -2.265 2.090 0.00 0.00 -0.445 OA BRANCH 29 30 ATOM 30 C LIG 1 -6.347 -2.947 1.738 0.00 0.00 +0.107 C ATOM 31 C LIG 1 -6.383 -3.307 0.252 0.00 0.00 +0.055 C ATOM 32 C LIG 1 -7.575 -2.128 2.156 0.00 0.00 +0.055 C ATOM 33 C LIG 1 -6.321 -4.245 2.559 0.00 0.00 +0.055 C ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 24 25 BRANCH 24 34 ATOM 34 C LIG 1 -2.097 1.264 2.320 0.00 0.00 +0.067 C BRANCH 34 35 ATOM 35 C LIG 1 -1.723 2.622 1.769 0.00 0.00 -0.045 A ATOM 36 C LIG 1 -0.378 3.000 1.663 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -0.029 4.246 1.133 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -1.023 5.132 0.718 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -2.366 4.774 0.832 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -2.716 3.528 1.358 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 24 34 ENDBRANCH 3 24 TORSDOF 16