REMARK Name = BDB026920 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.550 -0.082 -0.356 0.00 0.00 +0.186 C ATOM 2 O LIG 1 -1.326 1.046 -0.804 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 3.795 -0.603 0.238 0.00 0.00 -0.042 A ATOM 4 C LIG 1 3.076 -1.762 0.577 0.00 0.00 +0.030 A ATOM 5 C LIG 1 1.679 -1.740 0.462 0.00 0.00 +0.047 A ATOM 6 C LIG 1 0.970 -0.622 0.027 0.00 0.00 +0.010 A ATOM 7 C LIG 1 -0.429 -0.957 0.033 0.00 0.00 +0.044 A ATOM 8 C LIG 1 -0.509 -2.268 0.475 0.00 0.00 +0.095 A ATOM 9 C LIG 1 1.704 0.535 -0.307 0.00 0.00 +0.011 A ATOM 10 N LIG 1 0.758 -2.725 0.722 0.00 0.00 -0.360 N ATOM 11 H LIG 1 0.992 -3.655 1.044 0.00 0.00 +0.165 HD ATOM 12 C LIG 1 3.100 0.532 -0.198 0.00 0.00 +0.004 A BRANCH 3 18 ATOM 13 C LIG 1 8.979 2.779 -1.338 0.00 0.00 +0.109 C ATOM 14 C LIG 1 8.732 2.054 -0.039 0.00 0.00 +0.212 C ATOM 15 N LIG 1 7.590 1.269 0.041 0.00 0.00 -0.302 N ATOM 16 C LIG 1 7.283 0.632 1.320 0.00 0.00 +0.108 C ATOM 17 C LIG 1 5.796 0.335 1.467 0.00 0.00 +0.027 C ATOM 18 C LIG 1 5.313 -0.608 0.352 0.00 0.00 +0.022 C ATOM 19 C LIG 1 6.013 -0.342 -0.996 0.00 0.00 +0.027 C ATOM 20 C LIG 1 6.666 1.036 -1.070 0.00 0.00 +0.108 C ATOM 21 O LIG 1 9.527 2.166 0.894 0.00 0.00 -0.276 OA ENDBRANCH 3 18 ENDBRANCH 1 7 BRANCH 1 22 ATOM 22 C LIG 1 -3.003 -0.624 -0.183 0.00 0.00 +0.156 C BRANCH 22 23 ATOM 23 C LIG 1 -3.394 -1.537 -1.339 0.00 0.00 -0.023 A ATOM 24 C LIG 1 -3.252 -1.119 -2.672 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -3.625 -1.957 -3.724 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.155 -3.218 -3.457 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.320 -3.639 -2.140 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -3.947 -2.803 -1.086 0.00 0.00 +0.005 A ENDBRANCH 22 23 BRANCH 22 29 ATOM 29 N LIG 1 -4.005 0.467 -0.073 0.00 0.00 -0.303 NA ATOM 30 H LIG 1 -4.935 0.049 -0.113 0.00 0.00 +0.123 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.874 1.226 1.175 0.00 0.00 +0.086 C BRANCH 31 32 ATOM 32 C LIG 1 -4.959 2.310 1.295 0.00 0.00 +0.050 C BRANCH 32 33 ATOM 33 C LIG 1 -6.351 1.750 1.478 0.00 0.00 -0.046 A ATOM 34 C LIG 1 -7.224 1.649 0.385 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -8.503 1.113 0.547 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -8.915 0.677 1.804 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -10.490 0.013 2.005 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -8.060 0.770 2.899 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -6.780 1.305 2.737 0.00 0.00 +0.005 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 8