REMARK Name = BDB043969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.615 0.220 -0.037 0.00 0.00 +0.160 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.548 -0.647 -0.264 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.425 -1.614 0.027 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -1.843 -0.173 -0.223 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.084 1.032 -0.106 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.957 -1.249 -0.297 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 -4.220 -0.523 -0.487 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -4.218 0.183 -1.218 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -5.151 -0.388 0.523 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -5.068 -0.988 1.594 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.301 0.582 0.195 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -7.392 0.310 1.117 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -7.168 0.105 2.084 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -8.625 -0.085 0.705 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -8.989 -0.147 -0.457 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -9.366 -0.396 1.791 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -10.745 -0.809 1.656 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -11.598 0.298 1.028 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -10.859 -2.124 0.884 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -11.220 -1.039 3.100 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -5.812 2.037 0.299 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -6.833 3.041 -0.188 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -7.579 3.799 0.723 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -8.534 4.712 0.274 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -8.759 4.874 -1.091 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -8.024 4.126 -2.007 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.066 3.213 -1.559 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -2.774 -2.242 -1.458 0.00 0.00 +0.067 C BRANCH 28 29 ATOM 29 C LIG 1 -1.712 -3.300 -1.254 0.00 0.00 -0.045 A ATOM 30 C LIG 1 -0.680 -3.451 -2.191 0.00 0.00 +0.004 A ATOM 31 C LIG 1 0.328 -4.395 -1.993 0.00 0.00 +0.000 A ATOM 32 C LIG 1 0.308 -5.209 -0.863 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -0.727 -5.089 0.063 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -1.736 -4.144 -0.134 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 0.470 0.831 1.673 0.00 0.00 +0.222 P ATOM 36 O LIG 1 -0.321 -0.116 2.535 0.00 0.00 -0.289 OA BRANCH 35 37 ATOM 37 O LIG 1 -0.309 2.237 1.545 0.00 0.00 -0.342 OA ATOM 38 H LIG 1 -1.200 2.101 1.137 0.00 0.00 +0.218 HD ENDBRANCH 35 37 BRANCH 35 39 ATOM 39 C LIG 1 2.062 1.170 2.393 0.00 0.00 +0.112 C BRANCH 39 40 ATOM 40 C LIG 1 3.049 2.118 1.709 0.00 0.00 +0.087 C BRANCH 40 43 ATOM 41 N LIG 1 4.640 0.416 0.983 0.00 0.00 -0.303 N ATOM 42 H LIG 1 4.162 0.483 0.088 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 4.447 1.492 1.834 0.00 0.00 +0.217 C ATOM 44 O LIG 1 5.287 1.861 2.643 0.00 0.00 -0.275 OA BRANCH 41 45 ATOM 45 C LIG 1 5.933 -0.265 0.894 0.00 0.00 +0.162 C BRANCH 45 46 ATOM 46 C LIG 1 6.497 0.003 -0.522 0.00 0.00 +0.234 C ATOM 47 N LIG 1 7.634 -0.707 -0.850 0.00 0.00 -0.302 N ATOM 48 H LIG 1 8.200 -0.995 -0.059 0.00 0.00 +0.150 HD ATOM 49 O LIG 1 5.974 0.810 -1.292 0.00 0.00 -0.274 OA BRANCH 47 50 ATOM 50 C LIG 1 8.360 -0.407 -2.085 0.00 0.00 +0.164 C BRANCH 50 51 ATOM 51 C LIG 1 7.487 -0.633 -3.340 0.00 0.00 +0.231 C ATOM 52 O LIG 1 6.546 -1.420 -3.414 0.00 0.00 -0.274 OA ATOM 53 N LIG 1 7.890 0.062 -4.456 0.00 0.00 -0.328 N ATOM 54 H LIG 1 7.246 0.004 -5.237 0.00 0.00 +0.145 HD ATOM 55 H LIG 1 8.360 0.952 -4.341 0.00 0.00 +0.145 HD ENDBRANCH 50 51 BRANCH 50 56 ATOM 56 C LIG 1 9.602 -1.314 -2.243 0.00 0.00 +0.086 C BRANCH 56 57 ATOM 57 C LIG 1 10.499 -1.311 -1.048 0.00 0.00 +0.038 A ATOM 58 N LIG 1 10.858 -2.458 -0.380 0.00 0.00 -0.348 N ATOM 59 H LIG 1 10.622 -3.409 -0.630 0.00 0.00 +0.166 HD ATOM 60 C LIG 1 11.637 -2.089 0.681 0.00 0.00 +0.196 A ATOM 61 N LIG 1 11.808 -0.789 0.722 0.00 0.00 -0.244 NA ATOM 62 C LIG 1 11.127 -0.295 -0.359 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 5.852 -1.764 1.274 0.00 0.00 +0.015 C ATOM 64 C LIG 1 5.308 -1.948 2.700 0.00 0.00 +0.010 C BRANCH 63 66 ATOM 65 C LIG 1 3.660 -2.420 0.028 0.00 0.00 +0.004 C ATOM 66 C LIG 1 5.134 -2.691 0.273 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 3.073 3.597 2.184 0.00 0.00 -0.005 C ATOM 68 C LIG 1 2.879 3.795 3.689 0.00 0.00 +0.008 C ATOM 69 C LIG 1 2.073 4.466 1.417 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 0.770 1.282 -1.138 0.00 0.00 +0.035 C BRANCH 70 71 ATOM 71 C LIG 1 0.726 0.751 -2.586 0.00 0.00 -0.015 C ATOM 72 C LIG 1 1.889 -0.188 -2.910 0.00 0.00 +0.007 C ATOM 73 C LIG 1 0.725 1.923 -3.572 0.00 0.00 +0.007 C ENDBRANCH 70 71 ENDBRANCH 1 70 TORSDOF 27