REMARK Name = BDB046221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.309 -0.540 0.201 0.00 0.00 +0.081 C ATOM 2 C LIG 1 1.595 -0.213 1.665 0.00 0.00 +0.018 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.151 0.337 -0.721 0.00 0.00 +0.141 C ATOM 4 O LIG 1 2.613 1.421 -0.355 0.00 0.00 -0.297 OA BRANCH 3 5 ATOM 5 C LIG 1 2.397 -0.155 -2.141 0.00 0.00 +0.108 C BRANCH 5 6 ATOM 6 C LIG 1 3.886 -0.227 -2.518 0.00 0.00 +0.154 C BRANCH 6 7 ATOM 7 O LIG 1 4.515 1.033 -2.302 0.00 0.00 -0.389 OA ATOM 8 H LIG 1 4.344 1.287 -1.369 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 4.639 -1.409 -1.853 0.00 0.00 +0.187 C BRANCH 9 11 ATOM 10 C LIG 1 4.605 -2.605 0.245 0.00 0.00 +0.194 C ATOM 11 O LIG 1 4.316 -1.393 -0.444 0.00 0.00 -0.374 OA ENDBRANCH 9 11 BRANCH 9 12 ATOM 12 C LIG 1 6.184 -1.446 -2.058 0.00 0.00 +0.210 C BRANCH 12 13 ATOM 13 C LIG 1 6.746 -1.441 -3.505 0.00 0.00 +0.026 C ATOM 14 C LIG 1 6.776 -0.077 -4.199 0.00 0.00 +0.011 C ATOM 15 C LIG 1 6.082 -2.490 -4.396 0.00 0.00 +0.011 C ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 O LIG 1 6.790 -0.384 -1.284 0.00 0.00 -0.458 OA BRANCH 16 17 ATOM 17 C LIG 1 7.968 -0.663 -0.665 0.00 0.00 +0.310 C ATOM 18 O LIG 1 8.593 -1.708 -0.779 0.00 0.00 -0.251 OA BRANCH 17 19 ATOM 19 C LIG 1 8.403 0.534 0.142 0.00 0.00 +0.157 C BRANCH 19 20 ATOM 20 C LIG 1 9.476 0.145 1.159 0.00 0.00 +0.163 C BRANCH 20 21 ATOM 21 C LIG 1 10.241 1.278 1.760 0.00 0.00 +0.075 C ATOM 22 C LIG 1 11.537 0.983 2.377 0.00 0.00 +0.346 C ATOM 23 O LIG 1 12.040 -0.122 2.458 0.00 0.00 -0.245 OA ATOM 24 O LIG 1 12.068 2.132 2.832 0.00 0.00 -0.386 OA ATOM 25 C LIG 1 11.225 3.145 2.565 0.00 0.00 +0.343 C ATOM 26 O LIG 1 11.399 4.316 2.844 0.00 0.00 -0.245 OA ATOM 27 C LIG 1 10.059 2.597 1.869 0.00 0.00 +0.046 C ATOM 28 C LIG 1 8.951 3.501 1.477 0.00 0.00 +0.052 C ENDBRANCH 20 21 BRANCH 20 29 ATOM 29 O LIG 1 8.841 -0.537 2.242 0.00 0.00 -0.386 OA ATOM 30 H LIG 1 9.479 -1.205 2.564 0.00 0.00 +0.210 HD ENDBRANCH 20 29 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 9 12 ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 3 5 ENDBRANCH 1 3 BRANCH 1 31 ATOM 31 C LIG 1 -0.174 -0.528 -0.211 0.00 0.00 +0.124 C BRANCH 31 32 ATOM 32 O LIG 1 -0.860 -1.553 0.508 0.00 0.00 -0.391 OA ATOM 33 H LIG 1 -1.718 -1.700 0.076 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 -0.951 0.796 -0.110 0.00 0.00 +0.032 C BRANCH 34 35 ATOM 35 C LIG 1 -1.278 1.323 1.299 0.00 0.00 +0.008 C BRANCH 35 36 ATOM 36 C LIG 1 -2.779 1.462 1.665 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -3.563 2.249 0.603 0.00 0.00 +0.010 C BRANCH 36 38 ATOM 38 C LIG 1 -3.441 0.095 1.977 0.00 0.00 +0.127 C ATOM 39 C LIG 1 -2.869 -0.654 3.214 0.00 0.00 +0.015 C ATOM 40 C LIG 1 -2.589 0.244 4.426 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -3.820 -1.782 3.664 0.00 0.00 +0.011 C ATOM 42 C LIG 1 -4.770 -2.176 2.546 0.00 0.00 +0.065 C ATOM 43 C LIG 1 -5.587 -0.960 2.050 0.00 0.00 +0.171 C ATOM 44 O LIG 1 -5.855 -1.206 0.663 0.00 0.00 -0.345 OA ATOM 45 C LIG 1 -7.161 -0.806 0.222 0.00 0.00 +0.124 C ATOM 46 C LIG 1 -8.180 -1.737 0.923 0.00 0.00 +0.015 C ATOM 47 C LIG 1 -9.638 -1.458 0.570 0.00 0.00 +0.010 C ATOM 48 C LIG 1 -7.986 -1.717 2.454 0.00 0.00 +0.011 C ATOM 49 C LIG 1 -6.870 -0.775 2.883 0.00 0.00 +0.065 C ATOM 50 O LIG 1 -4.848 0.269 2.181 0.00 0.00 -0.345 OA BRANCH 45 51 ATOM 51 C LIG 1 -7.146 -0.936 -1.313 0.00 0.00 +0.032 C BRANCH 51 52 ATOM 52 C LIG 1 -8.131 -0.011 -2.045 0.00 0.00 +0.013 C BRANCH 52 53 ATOM 53 C LIG 1 -7.496 1.276 -2.611 0.00 0.00 +0.052 C ATOM 54 C LIG 1 -6.926 2.181 -1.524 0.00 0.00 +0.015 C BRANCH 53 55 ATOM 55 C LIG 1 -8.525 2.051 -3.437 0.00 0.00 +0.133 C ATOM 56 O LIG 1 -9.737 1.856 -3.330 0.00 0.00 -0.297 OA ATOM 57 C LIG 1 -8.003 3.114 -4.372 0.00 0.00 +0.086 C ENDBRANCH 53 55 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 45 51 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 1 31 TORSDOF 24