REMARK Name = BDB024913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.902 -1.690 -0.608 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.559 -1.997 -0.871 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.298 -3.363 -1.349 0.00 0.00 +0.082 C ATOM 4 C LIG 1 3.935 -4.299 -0.192 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.269 -3.358 -2.475 0.00 0.00 +0.027 C ATOM 6 C LIG 1 1.962 -2.754 -2.009 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.166 -1.483 -1.231 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.062 -0.625 -1.012 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.227 -0.763 -1.456 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -0.901 0.271 -0.979 0.00 0.00 +0.144 A ATOM 11 N LIG 1 -0.062 1.112 -0.269 0.00 0.00 -0.322 N ATOM 12 C LIG 1 1.195 0.530 -0.256 0.00 0.00 +0.070 A ATOM 13 C LIG 1 2.410 0.884 0.330 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.501 0.028 0.118 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.421 -1.133 -0.668 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.788 -2.540 -0.540 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -0.367 2.416 0.323 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -0.595 3.498 -0.743 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -0.838 4.883 -0.126 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -1.659 4.857 1.173 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.412 3.546 1.366 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -1.448 2.363 1.417 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -1.475 5.789 -1.156 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -0.925 6.713 -1.730 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -2.753 5.469 -1.435 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -3.018 6.120 -2.119 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.550 -0.043 -0.318 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.172 -0.358 -0.516 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.373 0.471 -1.238 0.00 0.00 +0.210 C BRANCH 29 30 ATOM 30 C LIG 1 -3.317 -0.253 -0.295 0.00 0.00 -0.010 A ATOM 31 C LIG 1 -2.986 -1.502 0.280 0.00 0.00 +0.038 A ATOM 32 C LIG 1 -3.909 -2.122 1.133 0.00 0.00 +0.110 A ATOM 33 C LIG 1 -5.122 -1.503 1.373 0.00 0.00 +0.155 A ATOM 34 O LIG 1 -5.837 -2.295 2.224 0.00 0.00 -0.440 OA ATOM 35 C LIG 1 -5.006 -3.362 2.449 0.00 0.00 +0.194 A ATOM 36 C LIG 1 -5.520 -4.411 3.351 0.00 0.00 +0.109 C ATOM 37 C LIG 1 -5.515 -0.291 0.824 0.00 0.00 +0.049 A ATOM 38 N LIG 1 -3.845 -3.305 1.826 0.00 0.00 -0.214 NA ATOM 39 C LIG 1 -4.582 0.319 -0.026 0.00 0.00 +0.010 A ENDBRANCH 29 30 BRANCH 29 40 ATOM 40 O LIG 1 -2.631 -0.020 -2.556 0.00 0.00 -0.379 OA ATOM 41 H LIG 1 -1.941 -0.697 -2.712 0.00 0.00 +0.211 HD ENDBRANCH 29 40 ENDBRANCH 10 29 TORSDOF 7