REMARK Name = BDB052713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.958 -2.069 2.041 0.00 0.00 +0.121 A ATOM 2 C LIG 1 1.645 -1.651 0.749 0.00 0.00 +0.046 A ATOM 3 C LIG 1 0.498 -0.884 0.514 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -0.351 -0.524 1.567 0.00 0.00 -0.047 A ATOM 5 C LIG 1 -0.031 -0.941 2.863 0.00 0.00 +0.007 A ATOM 6 C LIG 1 1.114 -1.706 3.093 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 3.042 -2.813 2.415 0.00 0.00 -0.489 OA BRANCH 7 8 ATOM 8 C LIG 1 3.921 -3.292 1.399 0.00 0.00 +0.270 C BRANCH 8 9 ATOM 9 C LIG 1 5.003 -2.268 1.066 0.00 0.00 +0.270 C BRANCH 9 10 ATOM 10 O LIG 1 5.810 -2.798 0.005 0.00 0.00 -0.486 OA BRANCH 10 16 ATOM 11 C LIG 1 9.426 1.047 -2.118 0.00 0.00 +0.044 C ATOM 12 C LIG 1 8.456 0.059 -1.536 0.00 0.00 -0.047 A ATOM 13 C LIG 1 7.169 -0.078 -2.071 0.00 0.00 +0.027 A ATOM 14 C LIG 1 6.281 -1.024 -1.548 0.00 0.00 +0.084 A ATOM 15 CL LIG 1 4.715 -1.158 -2.268 0.00 0.00 -0.080 Cl ATOM 16 C LIG 1 6.667 -1.840 -0.478 0.00 0.00 +0.157 A ATOM 17 C LIG 1 7.965 -1.731 0.033 0.00 0.00 +0.084 A ATOM 18 CL LIG 1 8.525 -2.755 1.306 0.00 0.00 -0.080 Cl ATOM 19 C LIG 1 8.852 -0.785 -0.491 0.00 0.00 +0.027 A ENDBRANCH 10 16 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 20 ATOM 20 C LIG 1 -1.594 0.295 1.304 0.00 0.00 +0.044 C BRANCH 20 21 ATOM 21 C LIG 1 -2.731 -0.497 0.612 0.00 0.00 +0.037 C BRANCH 21 22 ATOM 22 C LIG 1 -3.778 0.493 0.090 0.00 0.00 -0.040 A ATOM 23 C LIG 1 -3.894 0.802 -1.283 0.00 0.00 -0.046 A ATOM 24 C LIG 1 -3.012 0.170 -2.327 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -4.872 1.724 -1.706 0.00 0.00 +0.012 A ATOM 26 C LIG 1 -5.730 2.370 -0.800 0.00 0.00 -0.015 A ATOM 27 C LIG 1 -5.589 2.068 0.559 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -4.631 1.148 0.996 0.00 0.00 +0.005 A BRANCH 26 29 ATOM 29 C LIG 1 -6.740 3.325 -1.264 0.00 0.00 +0.018 A ATOM 30 C LIG 1 -7.650 3.038 -2.269 0.00 0.00 +0.122 A ATOM 31 N LIG 1 -8.589 3.897 -2.723 0.00 0.00 -0.243 NA ATOM 32 C LIG 1 -8.613 5.097 -2.126 0.00 0.00 +0.221 A ATOM 33 N LIG 1 -7.798 5.503 -1.142 0.00 0.00 -0.243 NA ATOM 34 C LIG 1 -6.878 4.599 -0.737 0.00 0.00 +0.122 A ENDBRANCH 26 29 ENDBRANCH 21 22 BRANCH 21 35 ATOM 35 C LIG 1 -3.311 -1.588 1.553 0.00 0.00 +0.086 C BRANCH 35 36 ATOM 36 N LIG 1 -4.385 -2.371 0.938 0.00 0.00 -0.329 NA ATOM 37 H LIG 1 -4.060 -2.770 0.059 0.00 0.00 +0.118 HD ATOM 38 H LIG 1 -4.627 -3.154 1.542 0.00 0.00 +0.118 HD ENDBRANCH 35 36 ENDBRANCH 21 35 ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 11