REMARK Name = BDB043844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.809 -0.981 1.302 0.00 0.00 +0.170 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.137 -0.433 0.312 0.00 0.00 -0.229 N ATOM 3 C LIG 1 0.569 -1.317 -0.678 0.00 0.00 +0.243 C ATOM 4 O LIG 1 0.081 -1.335 -1.806 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 1.581 -2.380 -0.198 0.00 0.00 +0.164 C ATOM 6 N LIG 1 2.517 -1.790 0.764 0.00 0.00 -0.302 N ATOM 7 H LIG 1 2.747 -2.352 1.579 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 3.426 -0.787 0.593 0.00 0.00 +0.231 C ATOM 9 O LIG 1 4.198 -0.573 1.531 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 3.385 0.097 -0.680 0.00 0.00 +0.141 C ATOM 11 C LIG 1 2.662 1.431 -0.406 0.00 0.00 +0.037 C ATOM 12 C LIG 1 1.214 1.461 -0.912 0.00 0.00 +0.098 C ATOM 13 C LIG 1 0.191 0.933 0.084 0.00 0.00 +0.223 C ATOM 14 O LIG 1 -0.561 1.730 0.652 0.00 0.00 -0.275 OA BRANCH 10 15 ATOM 15 N LIG 1 4.729 0.264 -1.276 0.00 0.00 -0.302 NA ATOM 16 H LIG 1 4.651 0.876 -2.089 0.00 0.00 +0.123 HD BRANCH 15 17 ATOM 17 C LIG 1 5.736 0.842 -0.380 0.00 0.00 +0.119 C BRANCH 17 18 ATOM 18 C LIG 1 6.825 1.419 -1.234 0.00 0.00 -0.009 A ATOM 19 C LIG 1 7.151 2.808 -1.393 0.00 0.00 +0.004 A ATOM 20 C LIG 1 8.226 2.888 -2.280 0.00 0.00 +0.047 A ATOM 21 C LIG 1 8.801 4.104 -2.668 0.00 0.00 +0.026 A ATOM 22 C LIG 1 8.264 5.277 -2.130 0.00 0.00 +0.002 A ATOM 23 C LIG 1 7.192 5.233 -1.242 0.00 0.00 +0.001 A ATOM 24 N LIG 1 8.545 1.600 -2.646 0.00 0.00 -0.360 N ATOM 25 H LIG 1 9.286 1.354 -3.288 0.00 0.00 +0.165 HD ATOM 26 C LIG 1 6.628 4.008 -0.866 0.00 0.00 +0.010 A ATOM 27 C LIG 1 7.714 0.711 -2.024 0.00 0.00 +0.088 A ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 10 15 BRANCH 5 28 ATOM 28 C LIG 1 2.249 -3.142 -1.355 0.00 0.00 +0.067 C BRANCH 28 29 ATOM 29 C LIG 1 3.051 -4.327 -0.867 0.00 0.00 -0.045 A ATOM 30 C LIG 1 4.420 -4.196 -0.600 0.00 0.00 +0.004 A ATOM 31 C LIG 1 5.152 -5.279 -0.113 0.00 0.00 +0.000 A ATOM 32 C LIG 1 4.523 -6.503 0.110 0.00 0.00 +0.000 A ATOM 33 C LIG 1 3.162 -6.645 -0.155 0.00 0.00 +0.000 A ATOM 34 C LIG 1 2.427 -5.562 -0.641 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 5 28 ENDBRANCH 1 2 BRANCH 1 37 ATOM 35 N LIG 1 -2.858 0.232 0.634 0.00 0.00 -0.302 N ATOM 36 H LIG 1 -2.252 1.055 0.660 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -2.226 -0.986 0.691 0.00 0.00 +0.235 C ATOM 38 O LIG 1 -2.726 -2.022 0.256 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 -4.101 0.393 -0.112 0.00 0.00 +0.163 C BRANCH 39 42 ATOM 40 N LIG 1 -4.670 0.289 -2.498 0.00 0.00 -0.314 N ATOM 41 H LIG 1 -5.262 -0.484 -2.217 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 -3.738 0.723 -1.572 0.00 0.00 +0.234 C ATOM 43 O LIG 1 -2.742 1.377 -1.875 0.00 0.00 -0.274 OA BRANCH 40 44 ATOM 44 C LIG 1 -4.421 0.444 -3.916 0.00 0.00 +0.104 C BRANCH 44 45 ATOM 45 C LIG 1 -5.707 0.343 -4.736 0.00 0.00 +0.022 C BRANCH 45 47 ATOM 46 C LIG 1 -6.275 2.830 -4.647 0.00 0.00 +0.007 C ATOM 47 C LIG 1 -6.772 1.405 -4.397 0.00 0.00 -0.016 C ATOM 48 C LIG 1 -8.039 1.147 -5.218 0.00 0.00 +0.007 C ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 40 44 ENDBRANCH 39 42 BRANCH 39 49 ATOM 49 C LIG 1 -4.968 1.534 0.438 0.00 0.00 +0.069 C BRANCH 49 50 ATOM 50 C LIG 1 -5.491 1.253 1.816 0.00 0.00 -0.020 A ATOM 51 C LIG 1 -4.860 1.590 3.058 0.00 0.00 +0.003 A ATOM 52 C LIG 1 -5.681 1.121 4.084 0.00 0.00 +0.047 A ATOM 53 C LIG 1 -5.361 1.270 5.440 0.00 0.00 +0.026 A ATOM 54 C LIG 1 -4.163 1.919 5.756 0.00 0.00 +0.002 A ATOM 55 C LIG 1 -3.324 2.402 4.755 0.00 0.00 +0.001 A ATOM 56 N LIG 1 -6.775 0.537 3.491 0.00 0.00 -0.360 N ATOM 57 H LIG 1 -7.541 0.114 3.998 0.00 0.00 +0.165 HD ATOM 58 C LIG 1 -3.661 2.246 3.406 0.00 0.00 +0.010 A ATOM 59 C LIG 1 -6.673 0.610 2.128 0.00 0.00 +0.087 A ENDBRANCH 49 50 ENDBRANCH 39 49 ENDBRANCH 35 39 ENDBRANCH 1 37 BRANCH 1 60 ATOM 60 C LIG 1 -0.796 -0.348 2.710 0.00 0.00 +0.032 C BRANCH 60 61 ATOM 61 C LIG 1 0.525 -0.507 3.469 0.00 0.00 +0.004 C BRANCH 61 62 ATOM 62 C LIG 1 0.863 -1.940 3.894 0.00 0.00 +0.015 C BRANCH 62 63 ATOM 63 C LIG 1 -0.071 -2.481 4.977 0.00 0.00 +0.077 C BRANCH 63 64 ATOM 64 N LIG 1 0.338 -3.826 5.362 0.00 0.00 -0.330 NA ATOM 65 H LIG 1 -0.278 -4.169 6.098 0.00 0.00 +0.118 HD ATOM 66 H LIG 1 0.225 -4.464 4.576 0.00 0.00 +0.118 HD ENDBRANCH 63 64 ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 1 60 TORSDOF 19