REMARK Name = BDB044548 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.822 -1.704 0.749 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.347 -1.327 0.544 0.00 0.00 +0.234 C ATOM 3 N LIG 1 2.247 -2.018 0.958 0.00 0.00 -0.308 N ATOM 4 H LIG 1 2.478 -2.633 1.728 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 4.421 -1.579 1.110 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.278 -0.299 -0.608 0.00 0.00 +0.165 C BRANCH 6 8 ATOM 7 C LIG 1 4.684 1.679 -0.031 0.00 0.00 +0.234 C ATOM 8 N LIG 1 4.565 0.422 -0.583 0.00 0.00 -0.302 N ATOM 9 H LIG 1 5.365 -0.196 -0.492 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 3.725 2.401 0.240 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 6.135 2.100 0.272 0.00 0.00 +0.166 C BRANCH 11 13 ATOM 12 C LIG 1 6.531 4.215 -0.908 0.00 0.00 +0.401 C ATOM 13 N LIG 1 6.180 3.557 0.229 0.00 0.00 -0.270 N ATOM 14 H LIG 1 5.491 4.053 0.779 0.00 0.00 +0.153 HD ATOM 15 O LIG 1 7.077 3.715 -1.880 0.00 0.00 -0.226 OA BRANCH 12 16 ATOM 16 O LIG 1 6.166 5.513 -0.788 0.00 0.00 -0.451 OA BRANCH 16 18 ATOM 17 C LIG 1 7.874 6.902 -1.798 0.00 0.00 +0.048 C ATOM 18 C LIG 1 6.465 6.351 -1.914 0.00 0.00 +0.230 C ENDBRANCH 16 18 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 19 ATOM 19 C LIG 1 6.518 1.551 1.654 0.00 0.00 +0.067 C BRANCH 19 20 ATOM 20 C LIG 1 8.000 1.650 1.931 0.00 0.00 -0.045 A ATOM 21 C LIG 1 8.537 2.794 2.537 0.00 0.00 +0.004 A ATOM 22 C LIG 1 9.908 2.890 2.775 0.00 0.00 +0.000 A ATOM 23 C LIG 1 10.757 1.847 2.408 0.00 0.00 +0.000 A ATOM 24 C LIG 1 10.234 0.706 1.803 0.00 0.00 +0.000 A ATOM 25 C LIG 1 8.863 0.608 1.564 0.00 0.00 +0.004 A ENDBRANCH 19 20 ENDBRANCH 11 19 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 26 ATOM 26 C LIG 1 3.038 -0.942 -1.976 0.00 0.00 +0.088 C BRANCH 26 27 ATOM 27 C LIG 1 4.008 -2.016 -2.338 0.00 0.00 +0.061 A ATOM 28 N LIG 1 3.731 -3.332 -2.054 0.00 0.00 -0.241 NA ATOM 29 C LIG 1 4.762 -4.014 -2.496 0.00 0.00 +0.196 A ATOM 30 N LIG 1 5.690 -3.195 -3.072 0.00 0.00 -0.351 N ATOM 31 H LIG 1 6.563 -3.490 -3.489 0.00 0.00 +0.166 HD ATOM 32 C LIG 1 5.224 -1.914 -2.979 0.00 0.00 +0.107 A ENDBRANCH 26 27 ENDBRANCH 6 26 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 33 ATOM 33 C LIG 1 0.007 -3.011 0.875 0.00 0.00 +0.028 C BRANCH 33 34 ATOM 34 C LIG 1 0.316 -4.071 -0.205 0.00 0.00 -0.009 C ATOM 35 C LIG 1 -0.215 -3.650 -1.585 0.00 0.00 +0.003 C ATOM 36 C LIG 1 0.022 -4.728 -2.639 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -0.569 -6.069 -2.219 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -0.058 -6.499 -0.849 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -0.302 -5.421 0.204 0.00 0.00 +0.003 C ENDBRANCH 33 34 ENDBRANCH 1 33 BRANCH 1 40 ATOM 40 C LIG 1 0.367 -0.632 1.789 0.00 0.00 +0.143 C BRANCH 40 41 ATOM 41 O LIG 1 1.040 0.602 1.525 0.00 0.00 -0.389 OA ATOM 42 H LIG 1 0.940 1.192 2.291 0.00 0.00 +0.210 HD ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 C LIG 1 -1.139 -0.372 1.906 0.00 0.00 +0.129 C BRANCH 43 44 ATOM 44 C LIG 1 -1.880 -0.193 0.594 0.00 0.00 +0.216 C ATOM 45 N LIG 1 -3.243 -0.135 0.764 0.00 0.00 -0.304 N ATOM 46 H LIG 1 -3.636 0.007 1.690 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 -1.348 -0.130 -0.507 0.00 0.00 -0.276 OA BRANCH 45 48 ATOM 48 C LIG 1 -4.161 0.055 -0.354 0.00 0.00 +0.159 C BRANCH 48 49 ATOM 49 C LIG 1 -5.481 0.635 0.197 0.00 0.00 +0.234 C ATOM 50 N LIG 1 -6.405 1.001 -0.748 0.00 0.00 -0.302 N ATOM 51 H LIG 1 -6.219 0.880 -1.741 0.00 0.00 +0.150 HD ATOM 52 O LIG 1 -5.676 0.785 1.404 0.00 0.00 -0.274 OA BRANCH 50 53 ATOM 53 C LIG 1 -7.708 1.566 -0.394 0.00 0.00 +0.163 C BRANCH 53 54 ATOM 54 C LIG 1 -8.624 1.329 -1.608 0.00 0.00 +0.231 C ATOM 55 O LIG 1 -8.187 1.074 -2.729 0.00 0.00 -0.274 OA ATOM 56 N LIG 1 -9.967 1.410 -1.391 0.00 0.00 -0.328 N ATOM 57 H LIG 1 -10.357 1.812 -0.545 0.00 0.00 +0.145 HD ATOM 58 H LIG 1 -10.574 1.332 -2.196 0.00 0.00 +0.145 HD ENDBRANCH 53 54 BRANCH 53 59 ATOM 59 C LIG 1 -7.587 3.063 -0.064 0.00 0.00 +0.067 C BRANCH 59 60 ATOM 60 C LIG 1 -8.817 3.648 0.590 0.00 0.00 -0.045 A ATOM 61 C LIG 1 -9.169 3.279 1.896 0.00 0.00 +0.004 A ATOM 62 C LIG 1 -10.321 3.797 2.490 0.00 0.00 +0.000 A ATOM 63 C LIG 1 -11.126 4.691 1.788 0.00 0.00 +0.000 A ATOM 64 C LIG 1 -10.780 5.072 0.493 0.00 0.00 +0.000 A ATOM 65 C LIG 1 -9.629 4.555 -0.104 0.00 0.00 +0.004 A ENDBRANCH 59 60 ENDBRANCH 53 59 ENDBRANCH 50 53 ENDBRANCH 48 49 BRANCH 48 66 ATOM 66 C LIG 1 -4.340 -1.218 -1.204 0.00 0.00 +0.034 C BRANCH 66 67 ATOM 67 C LIG 1 -4.538 -2.549 -0.442 0.00 0.00 -0.015 C ATOM 68 C LIG 1 -4.592 -3.708 -1.444 0.00 0.00 +0.007 C ATOM 69 C LIG 1 -5.795 -2.571 0.424 0.00 0.00 +0.007 C ENDBRANCH 66 67 ENDBRANCH 48 66 ENDBRANCH 45 48 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 25