REMARK Name = BDB043926 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.278 -1.876 -2.050 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.776 -0.889 -2.322 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -1.347 -1.056 -3.145 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.019 0.208 -1.520 0.00 0.00 +0.216 C ATOM 5 O LIG 1 -0.348 0.465 -0.529 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.252 0.980 -1.955 0.00 0.00 +0.129 C BRANCH 6 7 ATOM 7 C LIG 1 -2.552 2.250 -1.168 0.00 0.00 +0.153 C BRANCH 7 8 ATOM 8 O LIG 1 -1.622 3.269 -1.582 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 -1.670 3.945 -0.871 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -2.583 2.202 0.380 0.00 0.00 +0.164 C BRANCH 10 11 ATOM 11 O LIG 1 -2.869 3.572 0.778 0.00 0.00 -0.387 OA ATOM 12 H LIG 1 -3.727 3.590 1.257 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 -3.588 1.217 1.049 0.00 0.00 +0.111 C BRANCH 13 14 ATOM 14 N LIG 1 -4.916 1.293 0.438 0.00 0.00 -0.275 N ATOM 15 H LIG 1 -5.217 0.618 -0.254 0.00 0.00 +0.152 HD ATOM 16 C LIG 1 -5.777 2.320 0.669 0.00 0.00 +0.401 C ATOM 17 O LIG 1 -5.551 3.238 1.443 0.00 0.00 -0.226 OA BRANCH 16 18 ATOM 18 O LIG 1 -6.862 2.167 -0.119 0.00 0.00 -0.445 OA BRANCH 18 19 ATOM 19 C LIG 1 -7.928 3.150 -0.110 0.00 0.00 +0.107 C ATOM 20 C LIG 1 -8.924 2.658 -1.171 0.00 0.00 +0.055 C ATOM 21 C LIG 1 -8.632 3.184 1.250 0.00 0.00 +0.055 C ATOM 22 C LIG 1 -7.418 4.536 -0.526 0.00 0.00 +0.055 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 14 BRANCH 13 23 ATOM 23 C LIG 1 -3.073 -0.234 1.098 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 -3.863 -1.120 2.037 0.00 0.00 -0.046 A ATOM 25 C LIG 1 -4.742 -2.092 1.539 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -5.445 -2.922 2.412 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -5.289 -2.782 3.789 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -4.423 -1.814 4.296 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -3.711 -0.990 3.425 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 13 23 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 30 ATOM 30 C LIG 1 -0.331 -3.293 -2.116 0.00 0.00 +0.028 C BRANCH 30 31 ATOM 31 C LIG 1 -1.498 -3.548 -1.138 0.00 0.00 -0.015 C ATOM 32 C LIG 1 -1.086 -3.384 0.325 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -2.056 -4.958 -1.350 0.00 0.00 +0.007 C ENDBRANCH 30 31 ENDBRANCH 1 30 BRANCH 1 34 ATOM 34 C LIG 1 1.421 -1.732 -3.092 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 O LIG 1 0.854 -1.476 -4.393 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 0.508 -0.565 -4.359 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 2.409 -0.614 -2.751 0.00 0.00 +0.129 C BRANCH 37 40 ATOM 38 N LIG 1 4.456 -0.170 -1.562 0.00 0.00 -0.304 N ATOM 39 H LIG 1 4.390 0.761 -1.962 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 3.435 -1.069 -1.735 0.00 0.00 +0.216 C ATOM 41 O LIG 1 3.377 -2.138 -1.138 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 5.580 -0.405 -0.659 0.00 0.00 +0.159 C BRANCH 42 43 ATOM 43 C LIG 1 6.197 0.960 -0.306 0.00 0.00 +0.234 C ATOM 44 N LIG 1 7.083 1.071 0.725 0.00 0.00 -0.310 N ATOM 45 H LIG 1 7.393 2.022 0.880 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 5.922 1.970 -0.962 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 C LIG 1 7.342 0.125 1.789 0.00 0.00 +0.139 C BRANCH 47 48 ATOM 48 C LIG 1 6.818 0.645 3.100 0.00 0.00 -0.030 A ATOM 49 C LIG 1 7.674 1.280 4.011 0.00 0.00 +0.005 A ATOM 50 C LIG 1 7.176 1.781 5.215 0.00 0.00 +0.000 A ATOM 51 C LIG 1 5.821 1.664 5.517 0.00 0.00 +0.000 A ATOM 52 C LIG 1 4.961 1.043 4.615 0.00 0.00 +0.000 A ATOM 53 C LIG 1 5.455 0.535 3.412 0.00 0.00 +0.005 A ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 42 43 BRANCH 42 54 ATOM 54 C LIG 1 6.592 -1.431 -1.212 0.00 0.00 +0.034 C BRANCH 54 56 ATOM 55 C LIG 1 8.427 -0.038 -2.362 0.00 0.00 +0.007 C ATOM 56 C LIG 1 7.372 -1.135 -2.515 0.00 0.00 -0.015 C ATOM 57 C LIG 1 6.490 -0.863 -3.730 0.00 0.00 +0.007 C ENDBRANCH 54 56 ENDBRANCH 42 54 ENDBRANCH 38 42 ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 1 34 TORSDOF 24