REMARK Name = BDB054980 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.120 0.255 0.221 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.231 0.339 -0.497 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 1.469 0.404 0.402 0.00 0.00 +0.002 C BRANCH 3 4 ATOM 4 C LIG 1 1.520 1.649 1.293 0.00 0.00 +0.023 C BRANCH 4 5 ATOM 5 C LIG 1 2.740 1.672 2.218 0.00 0.00 +0.145 C BRANCH 5 6 ATOM 6 N LIG 1 3.993 1.897 1.533 0.00 0.00 -0.251 N ATOM 7 N LIG 1 4.511 3.130 1.441 0.00 0.00 -0.065 NA ATOM 8 N LIG 1 5.646 3.036 0.762 0.00 0.00 -0.132 NA ATOM 9 C LIG 1 5.845 1.718 0.425 0.00 0.00 +0.107 A ATOM 10 C LIG 1 4.806 0.972 0.950 0.00 0.00 +0.135 A BRANCH 9 11 ATOM 11 C LIG 1 7.035 1.312 -0.389 0.00 0.00 +0.155 C BRANCH 11 12 ATOM 12 C LIG 1 6.544 1.334 -1.831 0.00 0.00 -0.021 A ATOM 13 C LIG 1 6.690 2.513 -2.584 0.00 0.00 +0.006 A ATOM 14 C LIG 1 6.236 2.587 -3.902 0.00 0.00 +0.000 A ATOM 15 C LIG 1 5.627 1.483 -4.492 0.00 0.00 +0.000 A ATOM 16 C LIG 1 5.468 0.305 -3.764 0.00 0.00 +0.000 A ATOM 17 C LIG 1 5.921 0.230 -2.444 0.00 0.00 +0.006 A ENDBRANCH 11 12 BRANCH 11 18 ATOM 18 N LIG 1 7.509 0.005 0.031 0.00 0.00 -0.301 N ATOM 19 H LIG 1 6.818 -0.668 0.320 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 8.791 -0.414 -0.254 0.00 0.00 +0.234 C ATOM 21 O LIG 1 9.623 0.306 -0.799 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 C LIG 1 9.048 -1.903 0.075 0.00 0.00 +0.162 C ATOM 23 N LIG 1 10.425 -2.406 -0.055 0.00 0.00 -0.285 N ATOM 24 C LIG 1 10.341 -3.749 0.522 0.00 0.00 +0.077 C ATOM 25 C LIG 1 11.601 -4.609 0.692 0.00 0.00 +0.022 C ATOM 26 C LIG 1 12.809 -3.990 1.393 0.00 0.00 +0.002 C ATOM 27 C LIG 1 13.863 -3.436 0.428 0.00 0.00 +0.002 C ATOM 28 C LIG 1 13.350 -2.553 -0.712 0.00 0.00 +0.032 C ATOM 29 C LIG 1 12.628 -1.278 -0.271 0.00 0.00 +0.159 C ATOM 30 C LIG 1 9.497 -3.567 1.791 0.00 0.00 +0.025 C ATOM 31 C LIG 1 11.361 -1.550 0.562 0.00 0.00 +0.237 C ATOM 32 O LIG 1 11.166 -1.002 1.651 0.00 0.00 -0.274 OA ATOM 33 C LIG 1 8.561 -2.396 1.448 0.00 0.00 +0.034 C BRANCH 29 34 ATOM 34 N LIG 1 13.492 -0.410 0.530 0.00 0.00 -0.303 N ATOM 35 H LIG 1 13.100 -0.113 1.415 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 14.464 0.379 -0.046 0.00 0.00 +0.230 C ATOM 37 O LIG 1 14.761 0.311 -1.237 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 15.161 1.359 0.921 0.00 0.00 +0.137 C ATOM 39 C LIG 1 15.889 0.589 2.021 0.00 0.00 +0.034 C BRANCH 38 40 ATOM 40 N LIG 1 14.210 2.307 1.542 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 13.499 1.812 2.074 0.00 0.00 +0.122 HD ATOM 42 C LIG 1 13.570 3.167 0.555 0.00 0.00 +0.101 C ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 29 34 ENDBRANCH 20 22 ENDBRANCH 11 18 ENDBRANCH 9 11 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 43 ATOM 43 C LIG 1 -1.227 -0.913 1.202 0.00 0.00 +0.002 C BRANCH 43 44 ATOM 44 C LIG 1 -2.660 -1.262 1.625 0.00 0.00 +0.023 C BRANCH 44 45 ATOM 45 C LIG 1 -3.405 -0.161 2.385 0.00 0.00 +0.145 C BRANCH 45 49 ATOM 46 C LIG 1 -5.576 1.679 0.201 0.00 0.00 +0.107 A ATOM 47 N LIG 1 -4.582 2.583 0.509 0.00 0.00 -0.132 NA ATOM 48 N LIG 1 -3.736 2.007 1.351 0.00 0.00 -0.065 NA ATOM 49 N LIG 1 -4.144 0.742 1.529 0.00 0.00 -0.251 N ATOM 50 C LIG 1 -5.305 0.493 0.861 0.00 0.00 +0.135 A BRANCH 46 51 ATOM 51 C LIG 1 -6.688 2.043 -0.735 0.00 0.00 +0.155 C BRANCH 51 52 ATOM 52 C LIG 1 -7.479 3.162 -0.076 0.00 0.00 -0.021 A ATOM 53 C LIG 1 -8.124 2.998 1.166 0.00 0.00 +0.006 A ATOM 54 C LIG 1 -8.886 4.030 1.717 0.00 0.00 +0.000 A ATOM 55 C LIG 1 -9.023 5.238 1.037 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -8.400 5.416 -0.196 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -7.632 4.387 -0.747 0.00 0.00 +0.006 A ENDBRANCH 51 52 BRANCH 51 59 ATOM 58 C LIG 1 -7.488 0.111 -2.087 0.00 0.00 +0.234 C ATOM 59 N LIG 1 -7.562 0.916 -0.979 0.00 0.00 -0.301 N ATOM 60 H LIG 1 -8.181 0.626 -0.227 0.00 0.00 +0.150 HD ATOM 61 O LIG 1 -6.621 0.228 -2.947 0.00 0.00 -0.274 OA BRANCH 58 72 ATOM 62 C LIG 1 -11.854 -0.191 -0.307 0.00 0.00 +0.159 C ATOM 63 C LIG 1 -10.358 -0.441 -0.540 0.00 0.00 +0.237 C ATOM 64 O LIG 1 -9.586 -0.560 0.421 0.00 0.00 -0.274 OA ATOM 65 N LIG 1 -9.885 -0.498 -1.833 0.00 0.00 -0.285 N ATOM 66 C LIG 1 -10.639 -0.361 -3.087 0.00 0.00 +0.077 C ATOM 67 C LIG 1 -9.674 -0.896 -4.168 0.00 0.00 +0.025 C ATOM 68 C LIG 1 -8.675 -1.755 -3.410 0.00 0.00 +0.034 C ATOM 69 C LIG 1 -11.024 1.079 -3.464 0.00 0.00 +0.022 C ATOM 70 C LIG 1 -12.126 1.746 -2.644 0.00 0.00 +0.002 C ATOM 71 C LIG 1 -11.677 2.202 -1.259 0.00 0.00 +0.002 C ATOM 72 C LIG 1 -8.536 -1.026 -2.082 0.00 0.00 +0.162 C ATOM 73 C LIG 1 -12.151 1.296 -0.127 0.00 0.00 +0.032 C BRANCH 62 75 ATOM 74 C LIG 1 -13.376 -1.598 1.075 0.00 0.00 +0.230 C ATOM 75 N LIG 1 -12.198 -0.908 0.922 0.00 0.00 -0.303 N ATOM 76 H LIG 1 -11.480 -0.943 1.636 0.00 0.00 +0.149 HD ATOM 77 O LIG 1 -14.250 -1.598 0.206 0.00 0.00 -0.274 OA BRANCH 74 78 ATOM 78 C LIG 1 -13.566 -2.302 2.447 0.00 0.00 +0.137 C ATOM 79 C LIG 1 -12.355 -3.145 2.843 0.00 0.00 +0.034 C BRANCH 78 81 ATOM 80 C LIG 1 -15.496 -3.234 3.605 0.00 0.00 +0.101 C ATOM 81 N LIG 1 -14.748 -3.189 2.358 0.00 0.00 -0.309 NA ATOM 82 H LIG 1 -15.356 -2.822 1.616 0.00 0.00 +0.122 HD ENDBRANCH 78 81 ENDBRANCH 74 78 ENDBRANCH 62 75 ENDBRANCH 58 72 ENDBRANCH 51 59 ENDBRANCH 46 51 ENDBRANCH 45 49 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 23