REMARK Name = BDB043965 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.085 -0.923 1.542 0.00 0.00 +0.160 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.083 -1.884 1.025 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.750 -2.529 0.316 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -2.377 -1.903 1.485 0.00 0.00 +0.235 C ATOM 5 O LIG 1 -2.714 -1.212 2.450 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.364 -2.895 0.804 0.00 0.00 +0.166 C BRANCH 6 7 ATOM 7 N LIG 1 -4.748 -2.384 0.985 0.00 0.00 -0.291 N ATOM 8 C LIG 1 -5.107 -1.215 0.314 0.00 0.00 +0.237 C ATOM 9 O LIG 1 -4.345 -0.687 -0.504 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 -5.488 -2.945 2.109 0.00 0.00 +0.133 C BRANCH 8 11 ATOM 11 C LIG 1 -6.519 -0.631 0.540 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -6.490 0.768 0.117 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -6.091 0.981 -0.793 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -6.473 1.793 1.007 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -6.691 1.684 2.203 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -6.175 2.937 0.349 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -6.117 4.200 1.057 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -5.774 5.237 -0.024 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.478 4.565 1.667 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -5.003 4.195 2.109 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -7.533 -1.440 -0.286 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -8.965 -1.014 -0.051 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -9.614 -1.332 1.150 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -10.929 -0.923 1.376 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -11.607 -0.193 0.403 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -10.974 0.125 -0.797 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.657 -0.281 -1.023 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -3.016 -3.260 -0.658 0.00 0.00 +0.067 C BRANCH 28 29 ATOM 29 C LIG 1 -4.058 -4.112 -1.347 0.00 0.00 -0.045 A ATOM 30 C LIG 1 -4.247 -5.451 -0.985 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -5.219 -6.226 -1.621 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -6.012 -5.670 -2.623 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.835 -4.337 -2.987 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -4.860 -3.563 -2.357 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 P LIG 1 0.662 -0.192 0.058 0.00 0.00 +0.222 P ATOM 36 O LIG 1 1.387 -1.201 -0.781 0.00 0.00 -0.289 OA BRANCH 35 37 ATOM 37 O LIG 1 -0.653 0.311 -0.756 0.00 0.00 -0.342 OA ATOM 38 H LIG 1 -1.193 -0.420 -1.109 0.00 0.00 +0.218 HD ENDBRANCH 35 37 BRANCH 35 39 ATOM 39 C LIG 1 1.454 1.358 0.414 0.00 0.00 +0.112 C BRANCH 39 40 ATOM 40 C LIG 1 2.584 1.819 -0.521 0.00 0.00 +0.087 C BRANCH 40 43 ATOM 41 N LIG 1 4.802 1.079 -1.288 0.00 0.00 -0.303 N ATOM 42 H LIG 1 4.831 1.995 -1.725 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 3.781 0.866 -0.390 0.00 0.00 +0.217 C ATOM 44 O LIG 1 3.860 0.048 0.526 0.00 0.00 -0.275 OA BRANCH 41 45 ATOM 45 C LIG 1 6.130 0.498 -1.088 0.00 0.00 +0.162 C BRANCH 45 46 ATOM 46 C LIG 1 6.984 1.655 -0.516 0.00 0.00 +0.234 C ATOM 47 N LIG 1 8.100 1.266 0.193 0.00 0.00 -0.302 N ATOM 48 H LIG 1 8.446 0.329 0.006 0.00 0.00 +0.150 HD ATOM 49 O LIG 1 6.710 2.840 -0.723 0.00 0.00 -0.274 OA BRANCH 47 50 ATOM 50 C LIG 1 9.151 2.241 0.490 0.00 0.00 +0.164 C BRANCH 50 51 ATOM 51 C LIG 1 10.169 2.230 -0.666 0.00 0.00 +0.231 C ATOM 52 O LIG 1 10.245 1.330 -1.500 0.00 0.00 -0.274 OA ATOM 53 N LIG 1 11.035 3.286 -0.717 0.00 0.00 -0.328 N ATOM 54 H LIG 1 10.781 4.180 -0.316 0.00 0.00 +0.145 HD ATOM 55 H LIG 1 11.621 3.318 -1.545 0.00 0.00 +0.145 HD ENDBRANCH 50 51 BRANCH 50 56 ATOM 56 C LIG 1 9.825 1.985 1.847 0.00 0.00 +0.086 C BRANCH 56 57 ATOM 57 C LIG 1 10.230 0.564 2.066 0.00 0.00 +0.038 A ATOM 58 N LIG 1 9.509 -0.305 2.847 0.00 0.00 -0.348 N ATOM 59 H LIG 1 8.647 -0.114 3.344 0.00 0.00 +0.166 HD ATOM 60 C LIG 1 10.149 -1.510 2.813 0.00 0.00 +0.196 A ATOM 61 N LIG 1 11.227 -1.468 2.065 0.00 0.00 -0.244 NA ATOM 62 C LIG 1 11.297 -0.181 1.603 0.00 0.00 +0.133 A ENDBRANCH 56 57 ENDBRANCH 50 56 ENDBRANCH 47 50 ENDBRANCH 45 46 BRANCH 45 63 ATOM 63 C LIG 1 6.795 -0.049 -2.386 0.00 0.00 +0.015 C ATOM 64 C LIG 1 7.330 -1.465 -2.126 0.00 0.00 +0.010 C BRANCH 63 66 ATOM 65 C LIG 1 6.555 -0.432 -4.920 0.00 0.00 +0.004 C ATOM 66 C LIG 1 5.867 -0.019 -3.623 0.00 0.00 +0.002 C ENDBRANCH 63 66 ENDBRANCH 45 63 ENDBRANCH 41 45 ENDBRANCH 40 43 BRANCH 40 67 ATOM 67 C LIG 1 2.182 2.200 -1.972 0.00 0.00 -0.005 C ATOM 68 C LIG 1 1.022 3.199 -2.010 0.00 0.00 +0.008 C ATOM 69 C LIG 1 1.890 1.030 -2.911 0.00 0.00 +0.008 C ENDBRANCH 40 67 ENDBRANCH 39 40 ENDBRANCH 35 39 ENDBRANCH 1 35 BRANCH 1 70 ATOM 70 C LIG 1 0.858 -1.682 2.484 0.00 0.00 +0.035 C BRANCH 70 71 ATOM 71 C LIG 1 1.773 -0.823 3.373 0.00 0.00 -0.015 C ATOM 72 C LIG 1 2.618 -1.732 4.274 0.00 0.00 +0.007 C ATOM 73 C LIG 1 0.999 0.168 4.244 0.00 0.00 +0.007 C ENDBRANCH 70 71 ENDBRANCH 1 70 TORSDOF 27