REMARK Name = BDB006520 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.914 -1.551 2.683 0.00 0.00 -0.339 N ATOM 2 C LIG 1 -0.152 -2.089 1.980 0.00 0.00 +0.050 A ATOM 3 C LIG 1 -1.288 -1.361 2.339 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -2.525 -1.685 1.741 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -2.588 -2.732 0.809 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -1.448 -3.463 0.485 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -0.892 -0.388 3.308 0.00 0.00 -0.022 A ATOM 8 C LIG 1 -1.778 0.604 3.980 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -0.212 -3.147 1.055 0.00 0.00 +0.027 A ATOM 10 C LIG 1 0.471 -0.540 3.515 0.00 0.00 +0.020 A ATOM 11 C LIG 1 1.376 0.225 4.420 0.00 0.00 +0.064 C ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -3.870 -3.089 0.154 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -4.645 -2.022 -0.240 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -4.231 -1.098 -0.238 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -4.158 -4.262 -0.045 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -5.862 -2.211 -1.013 0.00 0.00 +0.100 C ATOM 17 C LIG 1 -7.036 -2.607 -0.113 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -6.147 -0.958 -1.824 0.00 0.00 -0.027 A ATOM 19 C LIG 1 -6.558 0.241 -1.216 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -6.784 1.404 -1.971 0.00 0.00 -0.044 A ATOM 21 C LIG 1 -6.594 1.352 -3.359 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -6.176 0.173 -3.974 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -5.950 -0.973 -3.213 0.00 0.00 +0.005 A BRANCH 20 24 ATOM 24 C LIG 1 -7.230 2.704 -1.323 0.00 0.00 +0.013 C ATOM 25 C LIG 1 -8.623 2.570 -0.700 0.00 0.00 +0.012 C ATOM 26 C LIG 1 -6.214 3.202 -0.292 0.00 0.00 +0.012 C ENDBRANCH 20 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 5 12 BRANCH 1 27 ATOM 27 C LIG 1 2.300 -2.009 2.570 0.00 0.00 +0.157 C BRANCH 27 31 ATOM 28 C LIG 1 4.892 0.775 0.475 0.00 0.00 -0.016 A ATOM 29 C LIG 1 5.254 0.248 1.723 0.00 0.00 +0.009 A ATOM 30 C LIG 1 4.413 -0.645 2.395 0.00 0.00 +0.006 A ATOM 31 C LIG 1 3.184 -1.025 1.841 0.00 0.00 -0.028 A ATOM 32 C LIG 1 2.827 -0.510 0.587 0.00 0.00 +0.006 A ATOM 33 C LIG 1 3.665 0.387 -0.081 0.00 0.00 +0.009 A BRANCH 28 35 ATOM 34 C LIG 1 6.521 1.416 -1.370 0.00 0.00 +0.116 A ATOM 35 C LIG 1 5.767 1.729 -0.220 0.00 0.00 +0.009 A ATOM 36 C LIG 1 5.821 3.052 0.261 0.00 0.00 +0.010 A ATOM 37 C LIG 1 6.582 4.031 -0.381 0.00 0.00 +0.001 A ATOM 38 C LIG 1 7.305 3.710 -1.523 0.00 0.00 +0.002 A ATOM 39 C LIG 1 7.271 2.409 -2.025 0.00 0.00 +0.029 A BRANCH 34 40 ATOM 40 S LIG 1 6.514 -0.239 -2.022 0.00 0.00 +0.075 S ATOM 41 O LIG 1 5.380 -0.321 -2.920 0.00 0.00 -0.150 OA ATOM 42 O LIG 1 6.710 -1.200 -0.961 0.00 0.00 -0.150 OA BRANCH 40 45 ATOM 43 C LIG 1 10.153 -0.801 -3.631 0.00 0.00 +0.111 C ATOM 44 C LIG 1 9.169 -0.373 -2.581 0.00 0.00 +0.229 C ATOM 45 N LIG 1 7.842 -0.350 -3.025 0.00 0.00 -0.186 N ATOM 46 H LIG 1 7.588 -0.591 -3.977 0.00 0.00 +0.177 HD ATOM 47 O LIG 1 9.506 -0.037 -1.457 0.00 0.00 -0.275 OA ENDBRANCH 40 45 ENDBRANCH 34 40 ENDBRANCH 28 35 ENDBRANCH 27 31 ENDBRANCH 1 27 TORSDOF 9