REMARK Name = BDB044161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.079 1.601 1.115 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.265 0.508 1.489 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.642 1.372 1.115 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.896 0.346 1.463 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.361 -0.748 1.671 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.176 -0.637 1.666 0.00 0.00 +0.111 C BRANCH 6 7 ATOM 7 C LIG 1 3.312 -1.486 0.372 0.00 0.00 +0.220 C BRANCH 7 8 ATOM 8 C LIG 1 3.924 -2.875 0.638 0.00 0.00 +0.244 C ATOM 9 N LIG 1 3.852 -3.699 -0.471 0.00 0.00 -0.311 N ATOM 10 H LIG 1 3.426 -3.305 -1.304 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 4.441 -3.212 1.697 0.00 0.00 -0.273 OA BRANCH 9 12 ATOM 12 C LIG 1 4.474 -5.012 -0.529 0.00 0.00 +0.067 C ATOM 13 C LIG 1 3.865 -5.833 -1.662 0.00 0.00 +0.027 C ATOM 14 C LIG 1 5.988 -4.881 -0.708 0.00 0.00 +0.027 C ENDBRANCH 9 12 ENDBRANCH 7 8 BRANCH 7 15 ATOM 15 O LIG 1 2.045 -1.688 -0.282 0.00 0.00 -0.381 OA ATOM 16 H LIG 1 1.382 -1.795 0.432 0.00 0.00 +0.211 HD ENDBRANCH 7 15 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 4.513 -0.164 2.281 0.00 0.00 +0.028 C BRANCH 17 19 ATOM 18 C LIG 1 6.864 0.710 2.145 0.00 0.00 +0.007 C ATOM 19 C LIG 1 5.609 0.366 1.331 0.00 0.00 -0.015 C ATOM 20 C LIG 1 5.183 1.588 0.520 0.00 0.00 +0.007 C ENDBRANCH 17 19 ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 N LIG 1 -1.290 1.150 0.873 0.00 0.00 -0.303 N ATOM 22 H LIG 1 -1.505 0.218 1.208 0.00 0.00 +0.149 HD ATOM 23 C LIG 1 -2.097 1.805 -0.029 0.00 0.00 +0.217 C ATOM 24 O LIG 1 -1.801 2.925 -0.432 0.00 0.00 -0.275 OA BRANCH 23 25 ATOM 25 C LIG 1 -3.409 1.082 -0.373 0.00 0.00 +0.088 C BRANCH 25 26 ATOM 26 C LIG 1 -3.228 -0.437 -0.585 0.00 0.00 +0.109 C BRANCH 26 27 ATOM 27 C LIG 1 -2.155 -0.814 -1.599 0.00 0.00 +0.216 C ATOM 28 N LIG 1 -1.795 -2.149 -1.645 0.00 0.00 -0.297 N ATOM 29 C LIG 1 -2.408 -3.227 -0.860 0.00 0.00 +0.136 C ATOM 30 C LIG 1 -2.256 -4.577 -1.569 0.00 0.00 +0.179 C ATOM 31 O LIG 1 -0.893 -4.946 -1.808 0.00 0.00 -0.377 OA ATOM 32 C LIG 1 -0.011 -3.828 -2.006 0.00 0.00 +0.179 C ATOM 33 C LIG 1 -0.709 -2.568 -2.537 0.00 0.00 +0.136 C ATOM 34 O LIG 1 -1.650 0.027 -2.339 0.00 0.00 -0.276 OA ENDBRANCH 26 27 ENDBRANCH 25 26 BRANCH 25 35 ATOM 35 C LIG 1 -4.101 1.721 -1.599 0.00 0.00 +0.049 C BRANCH 35 36 ATOM 36 C LIG 1 -5.063 2.841 -1.232 0.00 0.00 -0.039 A ATOM 37 C LIG 1 -6.380 2.598 -0.743 0.00 0.00 -0.015 A ATOM 38 C LIG 1 -7.212 3.709 -0.444 0.00 0.00 -0.018 A ATOM 39 C LIG 1 -8.517 3.505 0.033 0.00 0.00 +0.008 A ATOM 40 C LIG 1 -9.020 2.220 0.228 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -8.223 1.119 -0.056 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -6.732 5.014 -0.630 0.00 0.00 +0.008 A ATOM 43 C LIG 1 -5.443 5.242 -1.100 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -6.923 1.306 -0.534 0.00 0.00 +0.009 A ATOM 45 C LIG 1 -4.615 4.164 -1.395 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 23 25 ENDBRANCH 1 21 BRANCH 1 46 ATOM 46 C LIG 1 0.133 2.653 2.231 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 1.232 3.636 2.015 0.00 0.00 +0.038 A ATOM 48 N LIG 1 1.153 4.648 1.086 0.00 0.00 -0.348 N ATOM 49 H LIG 1 0.366 4.847 0.474 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 2.340 5.323 1.120 0.00 0.00 +0.196 A ATOM 51 N LIG 1 3.156 4.822 2.020 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 2.469 3.790 2.602 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 16