REMARK Name = BDB043860 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.057 -0.998 -0.552 0.00 0.00 +0.170 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.394 -0.830 -0.726 0.00 0.00 -0.228 N ATOM 3 C LIG 1 -2.152 -0.905 0.453 0.00 0.00 +0.243 C ATOM 4 O LIG 1 -1.638 -0.726 1.565 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 -3.669 -1.252 0.356 0.00 0.00 +0.164 C ATOM 6 N LIG 1 -4.654 -0.264 0.845 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -5.523 -0.749 1.046 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.998 0.876 0.160 0.00 0.00 +0.231 C ATOM 9 O LIG 1 -6.150 0.975 -0.265 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 -3.983 2.035 0.038 0.00 0.00 +0.145 C ATOM 11 N LIG 1 -2.698 1.545 -0.458 0.00 0.00 -0.297 NA ATOM 12 H LIG 1 -1.943 2.230 -0.366 0.00 0.00 +0.123 HD ATOM 13 C LIG 1 -2.725 1.014 -1.814 0.00 0.00 +0.178 C ATOM 14 C LIG 1 -1.822 -0.226 -1.917 0.00 0.00 +0.236 C ATOM 15 O LIG 1 -1.555 -0.699 -3.023 0.00 0.00 -0.274 OA BRANCH 5 16 ATOM 16 C LIG 1 -4.113 -2.002 -0.921 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -5.296 -2.918 -0.685 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -5.102 -4.210 -0.173 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -6.193 -5.046 0.066 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.486 -4.601 -0.202 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -7.689 -3.320 -0.710 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.601 -2.481 -0.951 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 5 16 BRANCH 10 23 ATOM 23 C LIG 1 -3.771 2.683 1.422 0.00 0.00 +0.063 C BRANCH 23 24 ATOM 24 C LIG 1 -4.970 3.467 1.905 0.00 0.00 -0.045 A ATOM 25 C LIG 1 -5.209 4.764 1.429 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -6.324 5.483 1.864 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.210 4.912 2.775 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -6.982 3.623 3.253 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -5.867 2.903 2.821 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 10 23 ENDBRANCH 1 2 BRANCH 1 32 ATOM 30 N LIG 1 1.880 0.297 0.460 0.00 0.00 -0.302 N ATOM 31 H LIG 1 2.341 -0.606 0.519 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 0.716 0.375 -0.275 0.00 0.00 +0.235 C ATOM 33 O LIG 1 0.275 1.444 -0.696 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 2.774 1.443 0.605 0.00 0.00 +0.163 C BRANCH 34 37 ATOM 35 N LIG 1 4.553 2.554 -0.685 0.00 0.00 -0.314 N ATOM 36 H LIG 1 4.142 3.406 -0.324 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 3.829 1.386 -0.522 0.00 0.00 +0.234 C ATOM 38 O LIG 1 4.022 0.378 -1.202 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 5.499 2.688 -1.774 0.00 0.00 +0.104 C BRANCH 39 40 ATOM 40 C LIG 1 6.506 3.808 -1.521 0.00 0.00 +0.022 C BRANCH 40 42 ATOM 41 C LIG 1 8.287 4.831 -0.072 0.00 0.00 +0.007 C ATOM 42 C LIG 1 7.397 3.603 -0.279 0.00 0.00 -0.016 C ATOM 43 C LIG 1 8.265 2.348 -0.384 0.00 0.00 +0.007 C ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 35 39 ENDBRANCH 34 37 BRANCH 34 44 ATOM 44 C LIG 1 3.430 1.497 1.994 0.00 0.00 +0.069 C BRANCH 44 45 ATOM 45 C LIG 1 4.176 0.250 2.371 0.00 0.00 -0.020 A ATOM 46 C LIG 1 3.633 -0.919 2.998 0.00 0.00 +0.003 A ATOM 47 C LIG 1 4.669 -1.844 3.125 0.00 0.00 +0.047 A ATOM 48 C LIG 1 4.485 -3.116 3.682 0.00 0.00 +0.026 A ATOM 49 C LIG 1 3.201 -3.452 4.120 0.00 0.00 +0.002 A ATOM 50 C LIG 1 2.145 -2.551 4.007 0.00 0.00 +0.001 A ATOM 51 N LIG 1 5.803 -1.255 2.617 0.00 0.00 -0.360 N ATOM 52 H LIG 1 6.710 -1.699 2.578 0.00 0.00 +0.165 HD ATOM 53 C LIG 1 2.347 -1.283 3.450 0.00 0.00 +0.010 A ATOM 54 C LIG 1 5.520 0.005 2.163 0.00 0.00 +0.087 A ENDBRANCH 44 45 ENDBRANCH 34 44 ENDBRANCH 30 34 ENDBRANCH 1 32 BRANCH 1 55 ATOM 55 C LIG 1 0.812 -1.719 -1.684 0.00 0.00 +0.032 C BRANCH 55 56 ATOM 56 C LIG 1 0.286 -3.137 -1.935 0.00 0.00 +0.004 C BRANCH 56 57 ATOM 57 C LIG 1 1.099 -3.838 -3.028 0.00 0.00 +0.015 C BRANCH 57 58 ATOM 58 C LIG 1 0.645 -5.274 -3.297 0.00 0.00 +0.077 C BRANCH 58 59 ATOM 59 N LIG 1 -0.682 -5.349 -3.897 0.00 0.00 -0.330 NA ATOM 60 H LIG 1 -0.704 -4.778 -4.742 0.00 0.00 +0.118 HD ATOM 61 H LIG 1 -1.374 -4.936 -3.274 0.00 0.00 +0.118 HD ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 1 55 TORSDOF 18