REMARK Name = BDB045402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.819 -1.989 -1.039 0.00 0.00 +0.050 C ATOM 2 C LIG 1 -1.974 -2.547 -0.157 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -2.241 -4.042 -0.464 0.00 0.00 +0.113 C ATOM 4 N LIG 1 -2.107 -4.357 -1.887 0.00 0.00 -0.313 NA ATOM 5 H LIG 1 -2.398 -5.315 -2.072 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -0.760 -4.124 -2.398 0.00 0.00 +0.081 C ATOM 7 C LIG 1 0.061 -3.128 -1.577 0.00 0.00 +0.026 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 1.662 0.966 0.972 0.00 0.00 -0.010 A ATOM 9 C LIG 1 1.028 1.264 -0.240 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.232 0.309 -0.877 0.00 0.00 +0.004 A ATOM 11 C LIG 1 0.050 -0.964 -0.318 0.00 0.00 -0.042 A ATOM 12 C LIG 1 0.706 -1.264 0.885 0.00 0.00 +0.004 A ATOM 13 C LIG 1 1.504 -0.311 1.522 0.00 0.00 +0.007 A BRANCH 8 14 ATOM 14 C LIG 1 2.544 1.987 1.641 0.00 0.00 +0.268 C BRANCH 14 15 ATOM 15 O LIG 1 3.899 1.786 1.223 0.00 0.00 -0.456 OA BRANCH 15 16 ATOM 16 C LIG 1 4.344 2.611 0.246 0.00 0.00 +0.340 C ATOM 17 O LIG 1 3.717 3.524 -0.269 0.00 0.00 -0.245 OA BRANCH 16 20 ATOM 18 C LIG 1 7.723 0.864 0.009 0.00 0.00 +0.121 A ATOM 19 C LIG 1 6.412 1.155 0.397 0.00 0.00 +0.060 A ATOM 20 C LIG 1 5.740 2.265 -0.134 0.00 0.00 +0.062 A ATOM 21 C LIG 1 6.394 3.083 -1.063 0.00 0.00 +0.015 A ATOM 22 C LIG 1 7.703 2.796 -1.450 0.00 0.00 +0.004 A ATOM 23 C LIG 1 8.367 1.688 -0.915 0.00 0.00 +0.045 A BRANCH 18 25 ATOM 24 C LIG 1 9.582 -0.605 0.226 0.00 0.00 +0.277 C ATOM 25 O LIG 1 8.258 -0.247 0.603 0.00 0.00 -0.495 OA ENDBRANCH 18 25 ENDBRANCH 16 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 1 11 BRANCH 2 26 ATOM 26 O LIG 1 -3.208 -1.836 -0.368 0.00 0.00 -0.370 OA BRANCH 26 27 ATOM 27 C LIG 1 -3.206 -0.502 0.136 0.00 0.00 +0.195 C BRANCH 27 28 ATOM 28 C LIG 1 -4.622 0.015 0.243 0.00 0.00 -0.021 A ATOM 29 C LIG 1 -4.953 0.949 1.237 0.00 0.00 +0.014 A ATOM 30 C LIG 1 -6.251 1.480 1.340 0.00 0.00 -0.018 A ATOM 31 C LIG 1 -7.239 1.073 0.416 0.00 0.00 -0.018 A ATOM 32 C LIG 1 -8.536 1.604 0.517 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -8.854 2.525 1.517 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -7.881 2.927 2.426 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -6.903 0.151 -0.585 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -6.587 2.409 2.339 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -5.608 -0.367 -0.674 0.00 0.00 +0.006 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 2 26 TORSDOF 9