REMARK Name = BDB044111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.248 -0.415 -0.264 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.028 -0.495 -1.255 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.198 0.485 0.151 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.313 0.857 1.320 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.105 1.025 -0.968 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -3.317 1.529 -0.317 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.184 1.900 0.620 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.575 1.174 -0.740 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.758 0.592 -1.812 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.734 1.611 0.177 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -6.986 1.299 -0.497 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -6.986 0.591 -1.223 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -8.153 1.935 -0.232 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -8.284 2.825 0.593 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -9.121 1.413 -1.015 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -10.481 1.912 -0.944 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -10.554 3.380 -1.378 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -11.262 1.060 -1.957 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -11.086 1.694 0.447 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -5.651 1.007 1.592 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -5.500 -0.498 1.642 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -4.267 -1.076 1.976 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -4.116 -2.463 2.006 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.199 -3.288 1.712 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.433 -2.726 1.392 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.585 -1.339 1.361 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -1.357 2.119 -1.744 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -2.056 2.672 -2.945 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -3.168 2.128 -3.546 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -3.704 1.325 -3.229 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -3.492 2.915 -4.614 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -2.664 3.927 -4.737 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -1.772 3.789 -3.707 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 0.799 -0.945 0.615 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 1.980 -1.457 -0.260 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 1.802 -0.973 -1.613 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 2.501 -1.415 -2.143 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 3.325 -0.942 0.263 0.00 0.00 +0.129 C BRANCH 38 39 ATOM 39 C LIG 1 4.477 -1.580 -0.480 0.00 0.00 +0.216 C ATOM 40 N LIG 1 5.710 -1.256 0.037 0.00 0.00 -0.304 N ATOM 41 H LIG 1 5.743 -0.912 0.991 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 4.317 -2.282 -1.474 0.00 0.00 -0.276 OA BRANCH 40 43 ATOM 43 C LIG 1 6.941 -1.867 -0.494 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C LIG 1 8.063 -1.583 0.527 0.00 0.00 +0.233 C ATOM 45 N LIG 1 8.143 -0.266 0.922 0.00 0.00 -0.312 N ATOM 46 H LIG 1 7.402 0.381 0.670 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 8.855 -2.442 0.901 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 9.030 0.175 1.981 0.00 0.00 +0.127 C BRANCH 48 49 ATOM 49 C LIG 1 9.125 1.702 2.006 0.00 0.00 +0.164 C BRANCH 49 50 ATOM 50 N LIG 1 7.767 2.255 2.119 0.00 0.00 -0.251 NA ATOM 51 C LIG 1 7.645 3.528 2.150 0.00 0.00 +0.188 C BRANCH 51 52 ATOM 52 N LIG 1 6.423 4.085 2.288 0.00 0.00 -0.370 N ATOM 53 H LIG 1 6.417 4.843 2.960 0.00 0.00 +0.159 HD ATOM 54 H LIG 1 5.739 3.381 2.542 0.00 0.00 +0.159 HD ENDBRANCH 51 52 BRANCH 51 55 ATOM 55 N LIG 1 8.586 4.495 2.077 0.00 0.00 -0.370 N ATOM 56 H LIG 1 9.490 4.189 1.741 0.00 0.00 +0.159 HD ATOM 57 H LIG 1 8.268 5.310 1.563 0.00 0.00 +0.159 HD ENDBRANCH 51 55 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 58 ATOM 58 C LIG 1 7.301 -1.288 -1.878 0.00 0.00 +0.034 C BRANCH 58 59 ATOM 59 C LIG 1 7.979 -2.266 -2.862 0.00 0.00 -0.015 C ATOM 60 C LIG 1 9.280 -2.855 -2.322 0.00 0.00 +0.007 C ATOM 61 C LIG 1 7.035 -3.381 -3.314 0.00 0.00 +0.007 C ENDBRANCH 58 59 ENDBRANCH 43 58 ENDBRANCH 40 43 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 62 ATOM 62 C LIG 1 0.206 -2.028 1.548 0.00 0.00 +0.028 C BRANCH 62 64 ATOM 63 C LIG 1 1.997 -3.642 2.403 0.00 0.00 +0.007 C ATOM 64 C LIG 1 1.101 -2.446 2.734 0.00 0.00 -0.015 C ATOM 65 C LIG 1 0.227 -2.812 3.940 0.00 0.00 +0.007 C ENDBRANCH 62 64 ENDBRANCH 34 62 ENDBRANCH 1 34 TORSDOF 26