REMARK Name = BDB001167 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.825 1.227 -0.829 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -1.955 0.681 -0.203 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -1.895 0.360 1.156 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.746 0.553 1.909 0.00 0.00 +0.077 A ATOM 5 C LIG 1 0.399 1.103 1.296 0.00 0.00 +0.026 A ATOM 6 C LIG 1 1.555 1.287 2.107 0.00 0.00 +0.060 A ATOM 7 C LIG 1 1.511 0.925 3.461 0.00 0.00 +0.091 A ATOM 8 C LIG 1 0.334 0.395 3.950 0.00 0.00 +0.132 A ATOM 9 N LIG 1 -0.779 0.208 3.206 0.00 0.00 -0.253 NA ATOM 10 C LIG 1 0.336 1.437 -0.079 0.00 0.00 +0.061 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 0.225 1.866 -2.879 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -0.953 1.530 -2.160 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 7 13 ATOM 13 C LIG 1 2.621 1.096 4.346 0.00 0.00 +0.103 C ATOM 14 N LIG 1 3.488 1.230 5.106 0.00 0.00 -0.191 NA ENDBRANCH 7 13 BRANCH 6 15 ATOM 15 N LIG 1 2.751 1.848 1.574 0.00 0.00 -0.313 N ATOM 16 H LIG 1 2.575 2.780 1.201 0.00 0.00 +0.152 HD BRANCH 15 17 ATOM 17 C LIG 1 3.683 1.156 0.759 0.00 0.00 +0.033 A ATOM 18 C LIG 1 4.674 1.886 0.091 0.00 0.00 +0.044 A ATOM 19 C LIG 1 5.649 1.241 -0.683 0.00 0.00 +0.057 A ATOM 20 CL LIG 1 6.798 2.245 -1.504 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 5.667 -0.158 -0.782 0.00 0.00 +0.034 A ATOM 22 C LIG 1 4.697 -0.889 -0.084 0.00 0.00 +0.018 A ATOM 23 C LIG 1 3.729 -0.240 0.690 0.00 0.00 +0.024 A BRANCH 21 24 ATOM 24 S LIG 1 6.856 -1.062 -1.767 0.00 0.00 -0.050 S BRANCH 24 25 ATOM 25 C LIG 1 8.143 -1.115 -0.604 0.00 0.00 +0.173 A ATOM 26 N LIG 1 9.460 -0.954 -0.946 0.00 0.00 -0.328 N ATOM 27 C LIG 1 10.001 -0.700 -2.258 0.00 0.00 +0.151 C ATOM 28 C LIG 1 10.195 -1.060 0.206 0.00 0.00 +0.107 A ATOM 29 C LIG 1 9.271 -1.288 1.199 0.00 0.00 +0.131 A ATOM 30 N LIG 1 8.002 -1.325 0.685 0.00 0.00 -0.230 NA ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 15 17 ENDBRANCH 6 15 BRANCH 2 31 ATOM 31 O LIG 1 -3.065 0.525 -0.992 0.00 0.00 -0.488 OA BRANCH 31 32 ATOM 32 C LIG 1 -4.142 -0.293 -0.529 0.00 0.00 +0.230 C BRANCH 32 33 ATOM 33 C LIG 1 -5.204 0.571 0.148 0.00 0.00 +0.056 C BRANCH 33 34 ATOM 34 C LIG 1 -6.335 -0.254 0.770 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 -7.016 -1.138 -0.182 0.00 0.00 -0.298 NA ATOM 36 C LIG 1 -7.801 -2.169 0.533 0.00 0.00 +0.112 C ATOM 37 C LIG 1 -8.880 -2.789 -0.368 0.00 0.00 +0.175 C ATOM 38 O LIG 1 -9.872 -1.837 -0.776 0.00 0.00 -0.377 OA ATOM 39 C LIG 1 -9.373 -0.495 -0.832 0.00 0.00 +0.175 C ATOM 40 C LIG 1 -7.871 -0.417 -1.153 0.00 0.00 +0.112 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 11