REMARK Name = BDB046372 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.726 0.756 -2.442 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.244 1.578 -3.519 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 0.177 2.362 -3.124 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 0.487 0.158 -1.708 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 1.170 -1.002 -2.476 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 2.083 -1.786 -1.527 0.00 0.00 +0.216 C ATOM 7 N LIG 1 3.105 -1.075 -0.938 0.00 0.00 -0.315 N ATOM 8 H LIG 1 3.071 -0.066 -0.979 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 1.908 -2.984 -1.317 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 3.959 -1.709 0.049 0.00 0.00 +0.112 C BRANCH 10 11 ATOM 11 C LIG 1 5.217 -0.894 0.446 0.00 0.00 +0.000 C ATOM 12 C LIG 1 4.796 0.399 1.169 0.00 0.00 +0.014 C ATOM 13 C LIG 1 6.037 -0.532 -0.807 0.00 0.00 +0.014 C BRANCH 11 14 ATOM 14 C LIG 1 6.049 -1.811 1.390 0.00 0.00 +0.153 C BRANCH 14 15 ATOM 15 N LIG 1 7.262 -1.238 1.929 0.00 0.00 -0.250 N ATOM 16 N LIG 1 7.236 -0.552 3.086 0.00 0.00 -0.065 NA ATOM 17 N LIG 1 8.483 -0.185 3.357 0.00 0.00 -0.128 NA ATOM 18 C LIG 1 9.299 -0.675 2.366 0.00 0.00 +0.131 A ATOM 19 C LIG 1 8.530 -1.362 1.451 0.00 0.00 +0.140 A BRANCH 18 20 ATOM 20 C LIG 1 10.738 -0.495 2.314 0.00 0.00 +0.092 A ATOM 21 N LIG 1 11.386 -1.031 1.246 0.00 0.00 -0.253 NA ATOM 22 C LIG 1 12.727 -0.868 1.194 0.00 0.00 +0.111 A ATOM 23 C LIG 1 13.461 -0.193 2.155 0.00 0.00 +0.020 A ATOM 24 C LIG 1 12.783 0.350 3.239 0.00 0.00 +0.004 A ATOM 25 C LIG 1 11.400 0.199 3.324 0.00 0.00 +0.030 A ENDBRANCH 18 20 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 26 ATOM 26 C LIG 1 1.851 -0.638 -3.822 0.00 0.00 -0.005 C ATOM 27 C LIG 1 2.915 0.458 -3.748 0.00 0.00 +0.008 C ATOM 28 C LIG 1 2.442 -1.879 -4.505 0.00 0.00 +0.008 C ENDBRANCH 5 26 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 29 ATOM 29 C LIG 1 -1.636 1.644 -1.530 0.00 0.00 +0.080 C BRANCH 29 30 ATOM 30 N LIG 1 -2.552 2.412 -2.391 0.00 0.00 -0.325 NA ATOM 31 H LIG 1 -3.243 1.766 -2.780 0.00 0.00 +0.119 HD ATOM 32 H LIG 1 -2.024 2.716 -3.216 0.00 0.00 +0.119 HD ENDBRANCH 29 30 BRANCH 29 33 ATOM 33 C LIG 1 -2.425 0.820 -0.497 0.00 0.00 +0.025 C BRANCH 33 34 ATOM 34 C LIG 1 -3.259 1.562 0.590 0.00 0.00 -0.003 C BRANCH 34 35 ATOM 35 C LIG 1 -2.382 2.504 1.476 0.00 0.00 -0.014 C ATOM 36 C LIG 1 -2.311 3.961 1.005 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -2.880 2.489 2.929 0.00 0.00 +0.007 C ENDBRANCH 34 35 BRANCH 34 38 ATOM 38 C LIG 1 -4.556 2.237 0.080 0.00 0.00 +0.039 C BRANCH 38 43 ATOM 39 C LIG 1 -7.020 -0.634 -0.533 0.00 0.00 +0.162 A ATOM 40 C LIG 1 -7.418 -0.374 -1.860 0.00 0.00 +0.162 A ATOM 41 C LIG 1 -6.887 0.729 -2.535 0.00 0.00 +0.049 A ATOM 42 C LIG 1 -5.965 1.567 -1.904 0.00 0.00 +0.007 A ATOM 43 C LIG 1 -5.547 1.311 -0.594 0.00 0.00 -0.043 A ATOM 44 C LIG 1 -6.093 0.213 0.088 0.00 0.00 +0.053 A BRANCH 40 45 ATOM 45 O LIG 1 -8.326 -1.251 -2.402 0.00 0.00 -0.491 OA ATOM 46 C LIG 1 -8.780 -0.995 -3.723 0.00 0.00 +0.277 C ENDBRANCH 40 45 BRANCH 39 47 ATOM 47 O LIG 1 -7.606 -1.724 0.059 0.00 0.00 -0.488 OA BRANCH 47 48 ATOM 48 C LIG 1 -7.238 -2.097 1.385 0.00 0.00 +0.231 C BRANCH 48 49 ATOM 49 C LIG 1 -8.061 -1.327 2.414 0.00 0.00 +0.069 C BRANCH 49 50 ATOM 50 C LIG 1 -7.778 -1.817 3.829 0.00 0.00 +0.163 C BRANCH 50 52 ATOM 51 C LIG 1 -9.791 -1.184 4.933 0.00 0.00 +0.193 C ATOM 52 O LIG 1 -8.389 -0.981 4.812 0.00 0.00 -0.383 OA ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 39 47 ENDBRANCH 38 43 ENDBRANCH 34 38 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 1 29 TORSDOF 23