REMARK Name = BDB044552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 1.508 -0.717 0.00 0.00 +0.143 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 1.562 1.946 -1.840 0.00 0.00 -0.389 OA ATOM 3 H LIG 1 1.916 1.149 -2.284 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 1.317 0.149 -0.175 0.00 0.00 +0.102 C BRANCH 4 5 ATOM 5 N LIG 1 2.761 0.212 0.058 0.00 0.00 -0.308 N ATOM 6 H LIG 1 3.084 0.833 0.807 0.00 0.00 +0.149 HD ATOM 7 C LIG 1 3.668 0.007 -0.958 0.00 0.00 +0.234 C ATOM 8 O LIG 1 3.320 -0.347 -2.090 0.00 0.00 -0.274 OA BRANCH 7 9 ATOM 9 C LIG 1 5.150 0.257 -0.611 0.00 0.00 +0.165 C BRANCH 9 10 ATOM 10 N LIG 1 5.927 -0.340 -1.706 0.00 0.00 -0.301 N ATOM 11 H LIG 1 5.404 -0.618 -2.531 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 7.270 -0.621 -1.579 0.00 0.00 +0.251 C ATOM 13 O LIG 1 7.908 -0.330 -0.572 0.00 0.00 -0.272 OA BRANCH 12 14 ATOM 14 C LIG 1 7.871 -1.311 -2.810 0.00 0.00 +0.324 C BRANCH 14 15 ATOM 15 O LIG 1 9.180 -1.831 -2.654 0.00 0.00 -0.483 OA BRANCH 15 16 ATOM 16 C LIG 1 9.325 -3.026 -2.004 0.00 0.00 +0.121 A ATOM 17 C LIG 1 10.637 -3.507 -1.967 0.00 0.00 +0.045 A ATOM 18 C LIG 1 10.937 -4.716 -1.335 0.00 0.00 +0.004 A ATOM 19 C LIG 1 9.921 -5.453 -0.731 0.00 0.00 +0.000 A ATOM 20 C LIG 1 8.611 -4.978 -0.761 0.00 0.00 +0.004 A ATOM 21 C LIG 1 8.312 -3.767 -1.394 0.00 0.00 +0.045 A ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 9 10 BRANCH 9 22 ATOM 22 C LIG 1 5.430 1.758 -0.469 0.00 0.00 +0.088 C BRANCH 22 23 ATOM 23 C LIG 1 5.328 2.226 0.943 0.00 0.00 +0.061 A ATOM 24 N LIG 1 4.182 2.019 1.677 0.00 0.00 -0.241 NA ATOM 25 C LIG 1 4.425 2.547 2.856 0.00 0.00 +0.196 A ATOM 26 N LIG 1 5.680 3.082 2.919 0.00 0.00 -0.351 N ATOM 27 H LIG 1 6.091 3.540 3.721 0.00 0.00 +0.166 HD ATOM 28 C LIG 1 6.268 2.887 1.702 0.00 0.00 +0.107 A ENDBRANCH 22 23 ENDBRANCH 9 22 ENDBRANCH 7 9 ENDBRANCH 4 5 BRANCH 4 29 ATOM 29 C LIG 1 0.553 -0.506 0.998 0.00 0.00 +0.028 C BRANCH 29 30 ATOM 30 C LIG 1 0.814 -0.108 2.466 0.00 0.00 -0.015 C ATOM 31 C LIG 1 2.093 -0.726 3.038 0.00 0.00 +0.007 C ATOM 32 C LIG 1 0.754 1.387 2.742 0.00 0.00 +0.007 C ENDBRANCH 29 30 ENDBRANCH 4 29 ENDBRANCH 1 4 BRANCH 1 33 ATOM 33 C LIG 1 -0.681 1.419 -1.223 0.00 0.00 +0.129 C BRANCH 33 36 ATOM 34 N LIG 1 -2.849 1.088 -0.194 0.00 0.00 -0.304 N ATOM 35 H LIG 1 -2.818 0.193 -0.688 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 -1.693 1.838 -0.179 0.00 0.00 +0.216 C ATOM 37 O LIG 1 -1.524 2.785 0.579 0.00 0.00 -0.276 OA BRANCH 34 38 ATOM 38 C LIG 1 -3.860 1.239 0.866 0.00 0.00 +0.159 C BRANCH 38 39 ATOM 39 C LIG 1 -4.688 -0.055 0.829 0.00 0.00 +0.234 C ATOM 40 N LIG 1 -5.304 -0.281 -0.390 0.00 0.00 -0.302 N ATOM 41 H LIG 1 -4.975 0.306 -1.149 0.00 0.00 +0.150 HD ATOM 42 O LIG 1 -4.743 -0.843 1.769 0.00 0.00 -0.274 OA BRANCH 40 43 ATOM 43 C LIG 1 -5.662 -1.646 -0.762 0.00 0.00 +0.163 C BRANCH 43 44 ATOM 44 C LIG 1 -4.366 -2.276 -1.314 0.00 0.00 +0.231 C ATOM 45 O LIG 1 -3.361 -1.620 -1.594 0.00 0.00 -0.274 OA ATOM 46 N LIG 1 -4.388 -3.627 -1.510 0.00 0.00 -0.328 N ATOM 47 H LIG 1 -3.503 -4.048 -1.770 0.00 0.00 +0.145 HD ATOM 48 H LIG 1 -5.021 -4.212 -0.977 0.00 0.00 +0.145 HD ENDBRANCH 43 44 BRANCH 43 49 ATOM 49 C LIG 1 -6.760 -1.683 -1.832 0.00 0.00 +0.067 C BRANCH 49 50 ATOM 50 C LIG 1 -8.084 -1.157 -1.325 0.00 0.00 -0.045 A ATOM 51 C LIG 1 -8.486 0.155 -1.613 0.00 0.00 +0.004 A ATOM 52 C LIG 1 -9.696 0.648 -1.125 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -10.515 -0.164 -0.342 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -10.125 -1.469 -0.049 0.00 0.00 +0.000 A ATOM 55 C LIG 1 -8.915 -1.965 -0.537 0.00 0.00 +0.004 A ENDBRANCH 49 50 ENDBRANCH 43 49 ENDBRANCH 40 43 ENDBRANCH 38 39 BRANCH 38 56 ATOM 56 C LIG 1 -4.727 2.490 0.651 0.00 0.00 +0.034 C BRANCH 56 58 ATOM 57 C LIG 1 -5.262 2.897 3.111 0.00 0.00 +0.007 C ATOM 58 C LIG 1 -5.832 2.689 1.708 0.00 0.00 -0.015 C ATOM 59 C LIG 1 -6.709 3.884 1.323 0.00 0.00 +0.007 C ENDBRANCH 56 58 ENDBRANCH 38 56 ENDBRANCH 34 38 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 22