REMARK Name = BDB043152 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.023 0.300 0.638 0.00 0.00 +0.169 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.182 1.135 0.056 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.450 0.649 0.280 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.598 -0.091 0.954 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.977 2.146 -0.621 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.641 1.291 -0.276 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 -4.819 0.291 -0.334 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.592 -0.908 -1.291 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.633 -2.016 -1.030 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -7.032 -1.643 -1.518 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -7.022 -1.262 -2.996 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.010 -0.159 -3.291 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.614 -0.517 -2.781 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.982 2.655 0.398 0.00 0.00 +0.154 C BRANCH 14 15 ATOM 15 O LIG 1 -5.175 3.226 -0.172 0.00 0.00 -0.388 OA ATOM 16 H LIG 1 -5.010 3.337 -1.126 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.050 2.690 1.942 0.00 0.00 +0.154 C BRANCH 17 18 ATOM 18 N LIG 1 -4.944 1.686 2.557 0.00 0.00 -0.351 N ATOM 19 C LIG 1 -4.439 0.681 3.374 0.00 0.00 +0.089 A ATOM 20 C LIG 1 -5.194 -0.234 3.997 0.00 0.00 +0.068 A ATOM 21 C LIG 1 -6.663 -0.172 3.807 0.00 0.00 +0.182 A ATOM 22 O LIG 1 -7.400 -1.021 4.294 0.00 0.00 -0.288 OA ATOM 23 C LIG 1 -7.201 0.951 3.005 0.00 0.00 +0.068 A ATOM 24 C LIG 1 -6.327 1.794 2.441 0.00 0.00 +0.089 A ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 25 N LIG 1 1.223 0.936 0.223 0.00 0.00 -0.300 N ATOM 26 H LIG 1 1.148 1.889 -0.119 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.406 0.240 0.146 0.00 0.00 +0.255 C ATOM 28 O LIG 1 2.481 -0.943 0.472 0.00 0.00 -0.272 OA BRANCH 27 29 ATOM 29 C LIG 1 3.612 1.072 -0.337 0.00 0.00 +0.267 C BRANCH 29 30 ATOM 30 C LIG 1 3.445 1.548 -1.790 0.00 0.00 +0.089 C BRANCH 30 31 ATOM 31 C LIG 1 3.133 0.454 -2.788 0.00 0.00 -0.043 A ATOM 32 C LIG 1 1.823 0.266 -3.252 0.00 0.00 +0.004 A ATOM 33 C LIG 1 1.535 -0.749 -4.166 0.00 0.00 +0.000 A ATOM 34 C LIG 1 2.552 -1.580 -4.629 0.00 0.00 +0.000 A ATOM 35 C LIG 1 3.857 -1.403 -4.175 0.00 0.00 +0.000 A ATOM 36 C LIG 1 4.146 -0.392 -3.257 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 29 30 BRANCH 29 37 ATOM 37 O LIG 1 4.848 0.358 -0.210 0.00 0.00 -0.437 OA BRANCH 37 38 ATOM 38 C LIG 1 5.265 0.175 1.074 0.00 0.00 +0.404 C ATOM 39 N LIG 1 6.373 -0.652 1.149 0.00 0.00 -0.267 N ATOM 40 C LIG 1 6.838 -1.099 2.451 0.00 0.00 +0.112 C ATOM 41 C LIG 1 8.362 -1.204 2.527 0.00 0.00 +0.037 C ATOM 42 C LIG 1 9.015 -1.534 1.177 0.00 0.00 +0.054 C ATOM 43 C LIG 1 8.048 -2.277 0.259 0.00 0.00 +0.037 C ATOM 44 C LIG 1 6.827 -1.402 -0.019 0.00 0.00 +0.112 C ATOM 45 O LIG 1 4.726 0.703 2.041 0.00 0.00 -0.226 OA BRANCH 42 46 ATOM 46 N LIG 1 10.240 -2.308 1.379 0.00 0.00 -0.327 NA ATOM 47 H LIG 1 10.883 -1.786 1.976 0.00 0.00 +0.118 HD ATOM 48 H LIG 1 10.719 -2.434 0.487 0.00 0.00 +0.118 HD ENDBRANCH 42 46 ENDBRANCH 37 38 ENDBRANCH 29 37 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 49 ATOM 49 C LIG 1 -0.104 0.074 2.155 0.00 0.00 +0.100 C BRANCH 49 51 ATOM 50 C LIG 1 1.651 1.815 3.439 0.00 0.00 +0.084 C ATOM 51 S LIG 1 -0.130 1.599 3.173 0.00 0.00 -0.162 S ENDBRANCH 49 51 ENDBRANCH 1 49 TORSDOF 17