REMARK Name = BDB052061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.753 -1.234 -0.619 0.00 0.00 +0.126 A ATOM 2 C LIG 1 -1.485 -1.521 -0.022 0.00 0.00 +0.111 A ATOM 3 C LIG 1 -1.462 -2.900 0.081 0.00 0.00 +0.180 A ATOM 4 O LIG 1 -2.612 -3.394 -0.462 0.00 0.00 -0.353 OA ATOM 5 N LIG 1 -3.405 -2.366 -0.916 0.00 0.00 -0.077 NA ENDROOT BRANCH 1 8 ATOM 6 C LIG 1 -3.939 2.330 -0.204 0.00 0.00 -0.036 A ATOM 7 C LIG 1 -3.386 1.070 0.075 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -3.360 0.064 -0.904 0.00 0.00 +0.005 A ATOM 9 C LIG 1 -3.917 0.319 -2.162 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -4.474 1.565 -2.446 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -4.481 2.567 -1.474 0.00 0.00 +0.004 A BRANCH 6 12 ATOM 12 C LIG 1 -3.967 3.409 0.854 0.00 0.00 +0.155 C BRANCH 12 14 ATOM 13 O LIG 1 -6.376 3.121 1.146 0.00 0.00 -0.251 OA ATOM 14 C LIG 1 -5.325 3.637 1.489 0.00 0.00 +0.309 C BRANCH 14 15 ATOM 15 O LIG 1 -5.271 4.529 2.510 0.00 0.00 -0.480 OA ATOM 16 H LIG 1 -4.380 4.880 2.697 0.00 0.00 +0.295 HD ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 6 12 ENDBRANCH 1 8 BRANCH 3 17 ATOM 17 C LIG 1 -0.531 -3.916 0.562 0.00 0.00 +0.021 A ATOM 18 C LIG 1 0.857 -3.730 0.492 0.00 0.00 +0.011 A ATOM 19 C LIG 1 1.737 -4.716 0.949 0.00 0.00 +0.001 A ATOM 20 C LIG 1 1.242 -5.904 1.479 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -0.132 -6.109 1.553 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -1.011 -5.123 1.097 0.00 0.00 +0.011 A ENDBRANCH 3 17 BRANCH 2 23 ATOM 23 C LIG 1 -0.449 -0.614 0.417 0.00 0.00 +0.250 C ATOM 24 N LIG 1 -0.204 0.442 -0.434 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -0.713 0.513 -1.307 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 0.191 -0.783 1.448 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 0.806 1.440 -0.143 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 C LIG 1 2.237 0.925 -0.311 0.00 0.00 +0.247 C BRANCH 28 29 ATOM 29 O LIG 1 3.128 2.036 -0.183 0.00 0.00 -0.490 OA BRANCH 29 30 ATOM 30 C LIG 1 4.467 1.778 -0.285 0.00 0.00 +0.123 A ATOM 31 C LIG 1 5.287 2.902 -0.160 0.00 0.00 +0.065 A ATOM 32 C LIG 1 6.673 2.775 -0.246 0.00 0.00 +0.046 A ATOM 33 CL LIG 1 7.669 4.170 -0.090 0.00 0.00 -0.083 Cl ATOM 34 C LIG 1 7.258 1.531 -0.457 0.00 0.00 +0.040 A ATOM 35 C LIG 1 6.438 0.413 -0.581 0.00 0.00 +0.046 A ATOM 36 CL LIG 1 7.147 -1.135 -0.843 0.00 0.00 -0.083 Cl ATOM 37 C LIG 1 5.048 0.527 -0.497 0.00 0.00 +0.065 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 2 23 TORSDOF 10