REMARK Name = BDB043475 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.359 0.894 -0.279 0.00 0.00 -0.285 N ATOM 2 C LIG 1 1.264 -0.288 -0.231 0.00 0.00 +0.140 C ATOM 3 C LIG 1 2.614 -0.060 -0.981 0.00 0.00 +0.174 C ATOM 4 O LIG 1 2.359 0.447 -2.298 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 1.677 1.697 -2.269 0.00 0.00 +0.215 C ATOM 6 C LIG 1 0.427 1.766 -1.368 0.00 0.00 +0.246 C ATOM 7 O LIG 1 -0.458 2.586 -1.614 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 1.530 -0.761 1.197 0.00 0.00 -0.024 A ATOM 9 C LIG 1 2.185 0.060 2.129 0.00 0.00 +0.007 A ATOM 10 C LIG 1 2.439 -0.397 3.424 0.00 0.00 +0.020 A ATOM 11 C LIG 1 2.035 -1.676 3.800 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 2.347 -2.235 5.396 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 1.378 -2.501 2.892 0.00 0.00 +0.020 A ATOM 14 C LIG 1 1.126 -2.047 1.595 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 3.417 -1.340 -1.152 0.00 0.00 -0.015 A ATOM 16 C LIG 1 4.538 -1.581 -0.340 0.00 0.00 +0.026 A ATOM 17 C LIG 1 5.259 -2.769 -0.469 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 6.626 -3.048 0.540 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 4.881 -3.729 -1.403 0.00 0.00 +0.020 A ATOM 20 C LIG 1 3.773 -3.502 -2.217 0.00 0.00 +0.002 A ATOM 21 C LIG 1 3.046 -2.316 -2.092 0.00 0.00 +0.006 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 -0.933 0.837 0.490 0.00 0.00 +0.100 C BRANCH 22 24 ATOM 23 C LIG 1 -2.261 3.057 1.011 0.00 0.00 +0.009 C ATOM 24 C LIG 1 -1.097 2.130 1.367 0.00 0.00 +0.005 C ATOM 25 C LIG 1 -1.190 1.773 2.858 0.00 0.00 +0.009 C ENDBRANCH 22 24 BRANCH 22 26 ATOM 26 C LIG 1 -2.101 0.465 -0.446 0.00 0.00 +0.189 C BRANCH 26 27 ATOM 27 S LIG 1 -3.242 -0.662 0.339 0.00 0.00 -0.024 S ATOM 28 O LIG 1 -2.539 -1.926 0.481 0.00 0.00 -0.174 OA ATOM 29 O LIG 1 -3.790 -0.005 1.510 0.00 0.00 -0.174 OA BRANCH 27 30 ATOM 30 C LIG 1 -4.610 -0.910 -0.855 0.00 0.00 +0.080 C ATOM 31 C LIG 1 -4.067 -1.433 -2.191 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -5.573 -1.951 -0.259 0.00 0.00 +0.035 C ATOM 33 C LIG 1 -5.369 0.405 -1.077 0.00 0.00 +0.035 C ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 22 26 ENDBRANCH 1 22 BRANCH 5 34 ATOM 34 C LIG 1 2.662 2.853 -2.081 0.00 0.00 +0.161 C BRANCH 34 35 ATOM 35 C LIG 1 2.370 3.754 -0.919 0.00 0.00 +0.308 C ATOM 36 O LIG 1 2.027 4.922 -0.980 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 2.573 3.163 0.272 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 2.352 3.875 0.914 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 10