REMARK Name = BDB044462 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.151 2.823 -0.599 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.579 3.220 0.228 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.194 2.517 -0.595 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.739 1.967 -1.549 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.951 2.914 0.699 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 N LIG 1 -3.400 2.815 0.532 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.814 3.610 0.055 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.267 1.766 0.414 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -5.375 2.050 -0.057 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.947 0.344 0.941 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -5.219 -0.347 1.187 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.777 -0.043 1.972 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -5.982 -0.911 0.209 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -5.628 -1.157 -0.930 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -7.212 -1.141 0.724 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -8.263 -1.708 -0.098 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -8.588 -0.809 -1.297 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -7.915 -3.136 -0.534 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -9.491 -1.758 0.822 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -2.949 -0.445 0.080 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -2.629 -1.833 0.598 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -2.901 -2.956 -0.196 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -2.590 -4.239 0.256 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -2.002 -4.415 1.507 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -1.725 -3.308 2.306 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.034 -2.023 1.854 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -1.380 2.265 1.970 0.00 0.00 +0.034 C BRANCH 27 28 ATOM 28 C LIG 1 -2.084 2.663 3.284 0.00 0.00 -0.015 C ATOM 29 C LIG 1 -1.991 4.164 3.562 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -1.472 1.885 4.453 0.00 0.00 +0.007 C ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 31 ATOM 31 C LIG 1 1.039 2.392 -1.687 0.00 0.00 +0.102 C BRANCH 31 32 ATOM 32 C LIG 1 1.372 0.875 -1.551 0.00 0.00 +0.139 C BRANCH 32 33 ATOM 33 O LIG 1 2.038 0.393 -2.719 0.00 0.00 -0.390 OA ATOM 34 H LIG 1 1.388 0.405 -3.445 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 2.216 0.560 -0.301 0.00 0.00 +0.073 C BRANCH 35 37 ATOM 36 C LIG 1 1.464 -1.814 0.129 0.00 0.00 +0.017 C ATOM 37 C LIG 1 2.444 -0.912 -0.057 0.00 0.00 +0.010 C BRANCH 37 38 ATOM 38 C LIG 1 3.869 -1.331 0.080 0.00 0.00 +0.240 C ATOM 39 N LIG 1 4.192 -2.470 -0.612 0.00 0.00 -0.312 N ATOM 40 H LIG 1 3.477 -2.929 -1.161 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 4.659 -0.668 0.742 0.00 0.00 -0.271 OA BRANCH 39 42 ATOM 42 C LIG 1 5.522 -3.038 -0.579 0.00 0.00 +0.105 C BRANCH 42 43 ATOM 43 C LIG 1 5.713 -3.937 0.643 0.00 0.00 +0.022 C BRANCH 43 44 ATOM 44 C LIG 1 7.143 -4.490 0.777 0.00 0.00 -0.016 C ATOM 45 C LIG 1 7.285 -5.249 2.099 0.00 0.00 +0.007 C ATOM 46 C LIG 1 7.526 -5.405 -0.387 0.00 0.00 +0.007 C ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 35 ENDBRANCH 31 32 BRANCH 31 47 ATOM 47 C LIG 1 2.240 3.365 -1.757 0.00 0.00 +0.028 C BRANCH 47 48 ATOM 48 C LIG 1 3.100 3.263 -3.041 0.00 0.00 -0.009 C ATOM 49 C LIG 1 3.373 4.657 -3.642 0.00 0.00 +0.003 C ATOM 50 C LIG 1 4.349 5.486 -2.809 0.00 0.00 +0.000 C ATOM 51 C LIG 1 5.664 4.745 -2.595 0.00 0.00 +0.000 C ATOM 52 C LIG 1 5.442 3.363 -1.993 0.00 0.00 +0.000 C ATOM 53 C LIG 1 4.443 2.542 -2.810 0.00 0.00 +0.003 C ENDBRANCH 47 48 ENDBRANCH 31 47 ENDBRANCH 1 31 TORSDOF 21