REMARK Name = BDB043686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.200 -0.121 -1.732 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.522 -0.508 -1.049 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.554 -1.141 -1.845 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.253 -0.181 -0.612 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.002 0.156 0.546 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.666 -0.667 -0.139 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.978 0.615 0.664 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 4.023 1.915 -0.172 0.00 0.00 -0.009 C ATOM 9 C LIG 1 4.237 3.124 0.754 0.00 0.00 +0.003 C ATOM 10 C LIG 1 4.307 4.432 -0.030 0.00 0.00 +0.000 C ATOM 11 C LIG 1 5.381 4.381 -1.111 0.00 0.00 +0.000 C ATOM 12 C LIG 1 5.183 3.185 -2.037 0.00 0.00 +0.000 C ATOM 13 C LIG 1 5.108 1.872 -1.261 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.484 -1.940 0.736 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 3.285 -3.038 -0.178 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 3.043 -3.806 0.388 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.699 -2.240 1.622 0.00 0.00 +0.129 C BRANCH 17 20 ATOM 18 C LIG 1 5.339 -5.041 4.146 0.00 0.00 +0.131 C ATOM 19 N LIG 1 5.485 -3.814 3.378 0.00 0.00 -0.308 N ATOM 20 C LIG 1 4.490 -3.489 2.463 0.00 0.00 +0.218 C ATOM 21 O LIG 1 3.475 -4.177 2.318 0.00 0.00 -0.276 OA ATOM 22 C LIG 1 6.807 -3.202 3.410 0.00 0.00 +0.131 C ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 -1.122 -0.457 -1.216 0.00 0.00 -0.302 N ATOM 24 H LIG 1 -1.358 -0.075 -0.306 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 -2.108 -0.918 -2.051 0.00 0.00 +0.234 C ATOM 26 O LIG 1 -1.857 -1.267 -3.208 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 -3.555 -0.905 -1.508 0.00 0.00 +0.166 C BRANCH 27 28 ATOM 28 N LIG 1 -4.353 -1.673 -2.471 0.00 0.00 -0.269 N ATOM 29 H LIG 1 -3.863 -2.101 -3.252 0.00 0.00 +0.153 HD ATOM 30 C LIG 1 -5.704 -1.599 -2.619 0.00 0.00 +0.401 C ATOM 31 O LIG 1 -6.283 -2.174 -3.527 0.00 0.00 -0.226 OA BRANCH 30 32 ATOM 32 O LIG 1 -6.282 -0.847 -1.655 0.00 0.00 -0.445 OA BRANCH 32 33 ATOM 33 C LIG 1 -7.719 -0.663 -1.609 0.00 0.00 +0.107 C ATOM 34 C LIG 1 -8.208 0.137 -2.820 0.00 0.00 +0.055 C ATOM 35 C LIG 1 -8.458 -2.000 -1.468 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -7.960 0.164 -0.338 0.00 0.00 +0.055 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 -3.684 -1.496 -0.090 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 -3.398 -0.587 1.092 0.00 0.00 -0.045 A ATOM 39 C LIG 1 -3.059 -1.184 2.320 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -2.827 -0.409 3.457 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -2.941 0.976 3.391 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -3.286 1.585 2.185 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -3.525 0.809 1.047 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 44 ATOM 44 C LIG 1 0.226 1.285 -2.375 0.00 0.00 +0.086 C BRANCH 44 45 ATOM 45 C LIG 1 -0.445 2.346 -1.553 0.00 0.00 +0.038 A ATOM 46 N LIG 1 -0.066 2.681 -0.273 0.00 0.00 -0.348 N ATOM 47 H LIG 1 0.662 2.239 0.278 0.00 0.00 +0.166 HD ATOM 48 C LIG 1 -0.923 3.644 0.174 0.00 0.00 +0.196 A ATOM 49 N LIG 1 -1.821 3.949 -0.733 0.00 0.00 -0.244 NA ATOM 50 C LIG 1 -1.532 3.153 -1.811 0.00 0.00 +0.133 A ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 17