REMARK Name = BDB052515 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.248 0.754 -0.170 0.00 0.00 -0.290 NA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.191 1.562 0.630 0.00 0.00 +0.085 C BRANCH 2 3 ATOM 3 C LIG 1 -1.298 3.055 0.281 0.00 0.00 +0.015 C BRANCH 3 4 ATOM 4 C LIG 1 -2.291 3.763 1.208 0.00 0.00 +0.001 C BRANCH 4 5 ATOM 5 C LIG 1 -2.407 5.251 0.867 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 -3.404 5.954 1.792 0.00 0.00 -0.000 C BRANCH 6 8 ATOM 7 C LIG 1 -4.036 7.845 0.199 0.00 0.00 +0.004 C ATOM 8 C LIG 1 -3.480 7.465 1.563 0.00 0.00 -0.003 C ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C LIG 1 1.128 1.265 -0.082 0.00 0.00 +0.120 C BRANCH 9 10 ATOM 10 C LIG 1 2.150 0.187 -0.379 0.00 0.00 -0.033 A ATOM 11 C LIG 1 2.994 0.285 -1.494 0.00 0.00 +0.008 A ATOM 12 C LIG 1 3.928 -0.718 -1.766 0.00 0.00 +0.046 A ATOM 13 C LIG 1 4.043 -1.808 -0.908 0.00 0.00 +0.122 A ATOM 14 C LIG 1 3.186 -1.939 0.182 0.00 0.00 +0.046 A ATOM 15 C LIG 1 2.254 -0.938 0.455 0.00 0.00 +0.008 A BRANCH 13 16 ATOM 16 O LIG 1 4.911 -2.822 -1.192 0.00 0.00 -0.475 OA BRANCH 16 17 ATOM 17 C LIG 1 6.260 -2.673 -0.694 0.00 0.00 +0.200 C ATOM 18 C LIG 1 7.063 -1.698 -1.566 0.00 0.00 +0.067 C ATOM 19 C LIG 1 6.362 -2.283 0.787 0.00 0.00 +0.067 C BRANCH 17 20 ATOM 20 C LIG 1 6.873 -4.074 -0.840 0.00 0.00 +0.348 C ATOM 21 O LIG 1 7.906 -4.368 -1.424 0.00 0.00 -0.247 OA BRANCH 20 22 ATOM 22 O LIG 1 6.165 -5.045 -0.220 0.00 0.00 -0.478 OA ATOM 23 H LIG 1 6.652 -5.867 -0.436 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 1 24 ATOM 24 C LIG 1 -0.681 0.612 -1.585 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 -1.895 -0.323 -1.697 0.00 0.00 +0.231 C ATOM 26 N LIG 1 -1.794 -1.391 -0.822 0.00 0.00 -0.284 N ATOM 27 H LIG 1 -0.997 -1.311 -0.198 0.00 0.00 +0.155 HD ATOM 28 O LIG 1 -2.783 -0.112 -2.517 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 -2.671 -2.478 -0.640 0.00 0.00 +0.036 A ATOM 30 C LIG 1 -2.375 -3.429 0.359 0.00 0.00 -0.029 A ATOM 31 C LIG 1 -1.149 -3.326 1.227 0.00 0.00 +0.045 C ATOM 32 C LIG 1 -3.244 -4.520 0.554 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -4.400 -4.674 -0.217 0.00 0.00 -0.050 A ATOM 34 C LIG 1 -5.297 -5.860 -0.021 0.00 0.00 +0.044 C ATOM 35 C LIG 1 -4.673 -3.737 -1.214 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -3.819 -2.649 -1.419 0.00 0.00 +0.024 A ENDBRANCH 26 29 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 15