REMARK Name = BDB048965 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.584 -1.570 0.486 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.603 -0.389 0.772 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.054 -1.107 0.210 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.371 -0.684 1.319 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.038 -0.101 2.328 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.472 0.638 1.368 0.00 0.00 +0.113 C BRANCH 6 7 ATOM 7 C LIG 1 3.297 0.101 2.563 0.00 0.00 +0.029 C BRANCH 7 8 ATOM 8 C LIG 1 4.644 -0.602 2.283 0.00 0.00 -0.009 C ATOM 9 C LIG 1 4.478 -1.952 1.578 0.00 0.00 +0.003 C ATOM 10 C LIG 1 5.814 -2.667 1.380 0.00 0.00 +0.000 C ATOM 11 C LIG 1 6.564 -2.838 2.695 0.00 0.00 +0.000 C ATOM 12 C LIG 1 6.739 -1.506 3.413 0.00 0.00 +0.000 C ATOM 13 C LIG 1 5.402 -0.797 3.612 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.313 1.375 0.304 0.00 0.00 +0.243 C BRANCH 14 15 ATOM 15 O LIG 1 3.872 0.461 -0.642 0.00 0.00 -0.379 OA ATOM 16 H LIG 1 3.203 0.369 -1.350 0.00 0.00 +0.211 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 2.468 2.479 -0.344 0.00 0.00 +0.338 C ATOM 18 O LIG 1 2.228 3.561 0.177 0.00 0.00 -0.248 OA BRANCH 17 19 ATOM 19 O LIG 1 2.026 2.069 -1.570 0.00 0.00 -0.460 OA BRANCH 19 21 ATOM 20 C LIG 1 2.053 3.996 -3.040 0.00 0.00 +0.052 C ATOM 21 C LIG 1 1.186 2.998 -2.280 0.00 0.00 +0.170 C ATOM 22 C LIG 1 0.330 2.184 -3.245 0.00 0.00 +0.052 C ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 -1.443 -0.634 -0.245 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -1.030 0.266 -0.503 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 -2.814 -0.689 -0.161 0.00 0.00 +0.217 C ATOM 26 O LIG 1 -3.413 -1.609 0.388 0.00 0.00 -0.275 OA BRANCH 25 27 ATOM 27 C LIG 1 -3.508 0.555 -0.713 0.00 0.00 +0.088 C BRANCH 27 28 ATOM 28 C LIG 1 -4.940 0.238 -1.190 0.00 0.00 +0.049 C BRANCH 28 29 ATOM 29 C LIG 1 -4.967 -0.220 -2.642 0.00 0.00 -0.039 A ATOM 30 C LIG 1 -5.059 -1.585 -3.042 0.00 0.00 -0.015 A ATOM 31 C LIG 1 -5.036 -1.890 -4.429 0.00 0.00 -0.018 A ATOM 32 C LIG 1 -5.115 -3.224 -4.864 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -5.223 -4.272 -3.952 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -5.255 -3.995 -2.593 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -4.931 -0.861 -5.375 0.00 0.00 +0.008 A ATOM 36 C LIG 1 -4.848 0.468 -4.978 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -5.176 -2.673 -2.147 0.00 0.00 +0.009 A ATOM 38 C LIG 1 -4.864 0.785 -3.625 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 -3.521 1.599 0.424 0.00 0.00 +0.109 C BRANCH 39 40 ATOM 40 C LIG 1 -2.185 2.323 0.553 0.00 0.00 +0.216 C ATOM 41 N LIG 1 -2.069 3.262 1.559 0.00 0.00 -0.297 N ATOM 42 C LIG 1 -3.084 3.560 2.574 0.00 0.00 +0.136 C ATOM 43 C LIG 1 -2.439 4.080 3.863 0.00 0.00 +0.179 C ATOM 44 O LIG 1 -1.667 5.270 3.667 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 -1.014 5.342 2.390 0.00 0.00 +0.179 C ATOM 46 C LIG 1 -0.802 3.983 1.715 0.00 0.00 +0.136 C ATOM 47 O LIG 1 -1.259 2.090 -0.229 0.00 0.00 -0.276 OA ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 48 ATOM 48 C LIG 1 0.036 -2.575 -0.476 0.00 0.00 +0.088 C BRANCH 48 49 ATOM 49 C LIG 1 0.807 -3.644 0.208 0.00 0.00 +0.061 A ATOM 50 N LIG 1 2.163 -3.755 0.012 0.00 0.00 -0.241 NA ATOM 51 C LIG 1 2.530 -4.811 0.702 0.00 0.00 +0.196 A ATOM 52 N LIG 1 1.476 -5.365 1.371 0.00 0.00 -0.351 N ATOM 53 H LIG 1 1.513 -6.181 1.966 0.00 0.00 +0.166 HD ATOM 54 C LIG 1 0.363 -4.640 1.052 0.00 0.00 +0.107 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 17