REMARK Name = BDB045155 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.609 2.084 -1.961 0.00 0.00 -0.047 A ATOM 2 C LIG 1 2.124 3.319 -1.513 0.00 0.00 +0.007 A ATOM 3 C LIG 1 0.873 3.410 -0.897 0.00 0.00 +0.046 A ATOM 4 C LIG 1 0.079 2.276 -0.725 0.00 0.00 +0.121 A ATOM 5 C LIG 1 0.541 1.048 -1.194 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.793 0.956 -1.814 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 3.973 1.984 -2.601 0.00 0.00 +0.041 C BRANCH 7 12 ATOM 8 C LIG 1 3.884 -1.073 0.609 0.00 0.00 +0.403 C ATOM 9 N LIG 1 4.454 -0.004 -0.030 0.00 0.00 -0.266 N ATOM 10 C LIG 1 4.522 1.306 0.579 0.00 0.00 +0.126 C ATOM 11 C LIG 1 5.402 2.121 -0.358 0.00 0.00 +0.120 C ATOM 12 C LIG 1 5.156 1.469 -1.742 0.00 0.00 +0.026 C ATOM 13 C LIG 1 5.013 -0.012 -1.369 0.00 0.00 +0.115 C ATOM 14 O LIG 1 3.416 -1.017 1.740 0.00 0.00 -0.226 OA BRANCH 11 15 ATOM 15 C LIG 1 5.228 3.619 -0.303 0.00 0.00 +0.310 C ATOM 16 O LIG 1 5.405 4.353 -1.265 0.00 0.00 -0.251 OA BRANCH 15 17 ATOM 17 O LIG 1 4.955 4.126 0.917 0.00 0.00 -0.480 OA ATOM 18 H LIG 1 4.891 3.494 1.656 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 11 15 BRANCH 8 19 ATOM 19 O LIG 1 3.907 -2.194 -0.159 0.00 0.00 -0.451 OA BRANCH 19 21 ATOM 20 C LIG 1 3.396 -4.498 -0.521 0.00 0.00 +0.048 C ATOM 21 C LIG 1 3.315 -3.343 0.458 0.00 0.00 +0.230 C ENDBRANCH 19 21 ENDBRANCH 8 19 ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 O LIG 1 -1.115 2.502 -0.099 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 -1.932 1.359 0.169 0.00 0.00 +0.235 C BRANCH 23 24 ATOM 24 C LIG 1 -3.177 1.830 0.915 0.00 0.00 +0.100 C BRANCH 24 25 ATOM 25 C LIG 1 -4.040 0.697 1.329 0.00 0.00 +0.086 A ATOM 26 C LIG 1 -4.250 0.163 2.583 0.00 0.00 +0.126 A ATOM 27 C LIG 1 -3.761 0.460 3.939 0.00 0.00 +0.088 C ATOM 28 O LIG 1 -5.133 -0.872 2.454 0.00 0.00 -0.440 OA ATOM 29 C LIG 1 -5.415 -0.917 1.113 0.00 0.00 +0.228 A ATOM 30 N LIG 1 -4.781 -0.002 0.403 0.00 0.00 -0.214 NA BRANCH 29 31 ATOM 31 C LIG 1 -6.350 -1.947 0.667 0.00 0.00 +0.037 A ATOM 32 C LIG 1 -6.687 -2.035 -0.693 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -7.577 -3.009 -1.150 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -8.144 -3.910 -0.251 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.821 -3.837 1.102 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -6.930 -2.862 1.558 0.00 0.00 +0.013 A ENDBRANCH 29 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 11