REMARK Name = BDB022701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.558 2.313 0.241 0.00 0.00 +0.139 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 3.066 1.268 0.887 0.00 0.00 +0.034 A ATOM 3 C LIG 1 1.763 1.317 0.373 0.00 0.00 +0.028 A ATOM 4 C LIG 1 0.848 2.297 0.796 0.00 0.00 -0.029 A ATOM 5 C LIG 1 1.251 3.231 1.756 0.00 0.00 +0.005 A ATOM 6 C LIG 1 2.547 3.192 2.268 0.00 0.00 +0.002 A ATOM 7 C LIG 1 3.450 2.217 1.834 0.00 0.00 +0.023 A BRANCH 2 9 ATOM 8 C LIG 1 5.219 -0.015 0.768 0.00 0.00 +0.222 C ATOM 9 N LIG 1 3.909 0.247 0.400 0.00 0.00 -0.285 N ATOM 10 H LIG 1 3.491 -0.374 -0.281 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 5.866 0.582 1.621 0.00 0.00 -0.275 OA BRANCH 8 15 ATOM 12 C LIG 1 9.036 -2.708 -0.982 0.00 0.00 +0.239 C ATOM 13 N LIG 1 7.821 -2.081 -0.835 0.00 0.00 -0.297 N ATOM 14 C LIG 1 7.276 -1.431 0.351 0.00 0.00 +0.120 C ATOM 15 C LIG 1 5.800 -1.204 0.023 0.00 0.00 +0.094 C ATOM 16 C LIG 1 5.822 -1.034 -1.497 0.00 0.00 +0.033 C ATOM 17 C LIG 1 6.882 -2.032 -1.938 0.00 0.00 +0.109 C ATOM 18 O LIG 1 9.357 -3.287 -2.017 0.00 0.00 -0.271 OA BRANCH 12 20 ATOM 19 C LIG 1 11.094 -3.362 0.188 0.00 0.00 +0.013 C ATOM 20 C LIG 1 9.960 -2.649 0.183 0.00 0.00 +0.060 C ENDBRANCH 12 20 ENDBRANCH 8 15 ENDBRANCH 2 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 N LIG 1 -1.301 1.209 0.803 0.00 0.00 -0.309 N ATOM 22 H LIG 1 -0.944 0.852 1.684 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 -2.649 0.970 0.641 0.00 0.00 +0.223 A ATOM 24 N LIG 1 -3.428 1.558 -0.376 0.00 0.00 -0.183 N ATOM 25 C LIG 1 -4.768 1.276 -0.481 0.00 0.00 +0.168 A ATOM 26 C LIG 1 -5.229 2.004 -1.560 0.00 0.00 +0.019 A ATOM 27 C LIG 1 -4.079 2.693 -2.024 0.00 0.00 +0.141 A ATOM 28 N LIG 1 -5.357 0.420 0.393 0.00 0.00 -0.175 NA ATOM 29 C LIG 1 -4.581 -0.093 1.301 0.00 0.00 +0.323 A ATOM 30 N LIG 1 -2.983 2.432 -1.306 0.00 0.00 -0.170 NA ATOM 31 N LIG 1 -3.240 0.155 1.472 0.00 0.00 -0.161 NA BRANCH 26 32 ATOM 32 C LIG 1 -6.625 2.046 -2.106 0.00 0.00 +0.018 C ATOM 33 C LIG 1 -7.223 3.452 -2.016 0.00 0.00 +0.012 C ATOM 34 C LIG 1 -6.685 1.528 -3.544 0.00 0.00 +0.012 C ENDBRANCH 26 32 BRANCH 29 35 ATOM 35 O LIG 1 -5.030 -0.964 2.235 0.00 0.00 -0.460 OA BRANCH 35 36 ATOM 36 C LIG 1 -6.413 -1.356 2.174 0.00 0.00 +0.260 C BRANCH 36 37 ATOM 37 C LIG 1 -6.653 -2.427 1.106 0.00 0.00 +0.200 C BRANCH 37 38 ATOM 38 O LIG 1 -5.871 -3.610 1.297 0.00 0.00 -0.380 OA ATOM 39 C LIG 1 -6.287 -4.399 2.402 0.00 0.00 +0.194 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 29 35 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 11