REMARK Name = BDB022702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.517 -2.981 -2.276 0.00 0.00 -0.309 N ATOM 2 H LIG 1 1.070 -2.209 -2.632 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.749 -2.536 -1.944 0.00 0.00 +0.223 A ATOM 4 N LIG 1 -1.732 -3.349 -1.345 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -2.968 -2.835 -1.040 0.00 0.00 +0.168 A ATOM 6 C LIG 1 -3.688 -3.873 -0.483 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -2.790 -4.971 -0.521 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -3.253 -1.535 -1.307 0.00 0.00 -0.175 NA ATOM 9 C LIG 1 -2.308 -0.847 -1.872 0.00 0.00 +0.323 A ATOM 10 N LIG 1 -1.602 -4.662 -1.047 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -1.055 -1.294 -2.214 0.00 0.00 -0.161 NA BRANCH 6 12 ATOM 12 C LIG 1 -5.096 -3.836 0.030 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -6.008 -4.782 -0.754 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -5.159 -4.147 1.526 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 O LIG 1 -2.449 0.462 -2.193 0.00 0.00 -0.460 OA BRANCH 15 16 ATOM 16 C LIG 1 -3.704 1.091 -1.889 0.00 0.00 +0.260 C BRANCH 16 17 ATOM 17 C LIG 1 -3.745 1.554 -0.433 0.00 0.00 +0.201 C BRANCH 17 18 ATOM 18 O LIG 1 -4.960 2.245 -0.138 0.00 0.00 -0.374 OA BRANCH 18 19 ATOM 19 C LIG 1 -4.918 3.640 -0.439 0.00 0.00 +0.188 C BRANCH 19 20 ATOM 20 C LIG 1 -4.338 4.447 0.721 0.00 0.00 +0.187 C BRANCH 20 21 ATOM 21 O LIG 1 -4.334 5.832 0.375 0.00 0.00 -0.381 OA ATOM 22 C LIG 1 -3.820 6.633 1.431 0.00 0.00 +0.194 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 1.301 -3.900 -1.472 0.00 0.00 +0.139 C BRANCH 23 26 ATOM 24 C LIG 1 2.824 -1.629 1.214 0.00 0.00 +0.034 A ATOM 25 C LIG 1 2.521 -2.209 -0.027 0.00 0.00 +0.028 A ATOM 26 C LIG 1 1.636 -3.297 -0.128 0.00 0.00 -0.029 A ATOM 27 C LIG 1 1.053 -3.802 1.040 0.00 0.00 +0.005 A ATOM 28 C LIG 1 1.350 -3.233 2.276 0.00 0.00 +0.002 A ATOM 29 C LIG 1 2.231 -2.152 2.363 0.00 0.00 +0.023 A BRANCH 24 31 ATOM 30 C LIG 1 4.160 0.194 2.299 0.00 0.00 +0.222 C ATOM 31 N LIG 1 3.722 -0.540 1.212 0.00 0.00 -0.285 N ATOM 32 H LIG 1 4.065 -0.267 0.300 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 3.835 0.015 3.470 0.00 0.00 -0.275 OA BRANCH 30 37 ATOM 34 C LIG 1 5.617 3.845 -0.650 0.00 0.00 +0.239 C ATOM 35 N LIG 1 5.746 2.797 0.232 0.00 0.00 -0.297 N ATOM 36 C LIG 1 4.592 2.335 0.989 0.00 0.00 +0.120 C ATOM 37 C LIG 1 5.146 1.302 1.964 0.00 0.00 +0.094 C ATOM 38 C LIG 1 6.432 0.817 1.295 0.00 0.00 +0.033 C ATOM 39 C LIG 1 6.948 2.063 0.594 0.00 0.00 +0.109 C ATOM 40 O LIG 1 4.529 4.356 -0.906 0.00 0.00 -0.271 OA BRANCH 34 42 ATOM 41 C LIG 1 6.811 5.212 -2.302 0.00 0.00 +0.013 C ATOM 42 C LIG 1 6.867 4.337 -1.289 0.00 0.00 +0.060 C ENDBRANCH 34 42 ENDBRANCH 30 37 ENDBRANCH 24 31 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 14