REMARK Name = BDB054075 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.254 -3.612 -0.671 0.00 0.00 +0.139 A ATOM 2 C LIG 1 -0.330 -2.560 -0.704 0.00 0.00 +0.121 A ATOM 3 C LIG 1 -0.496 -1.546 0.229 0.00 0.00 +0.152 A ATOM 4 O LIG 1 0.296 -0.424 0.348 0.00 0.00 -0.458 OA ATOM 5 C LIG 1 -0.288 0.391 1.311 0.00 0.00 +0.127 C ATOM 6 C LIG 1 -1.412 -0.328 2.040 0.00 0.00 +0.117 C ATOM 7 C LIG 1 -1.027 -0.696 3.477 0.00 0.00 +0.033 C ATOM 8 C LIG 1 -2.590 0.642 2.025 0.00 0.00 +0.169 C ATOM 9 O LIG 1 -3.747 0.294 1.778 0.00 0.00 -0.295 OA ATOM 10 C LIG 1 -2.298 2.068 2.459 0.00 0.00 +0.192 C ATOM 11 C LIG 1 -0.853 2.493 2.301 0.00 0.00 +0.177 C ATOM 12 O LIG 1 -0.407 3.504 2.839 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 0.030 1.681 1.440 0.00 0.00 +0.090 C ATOM 14 C LIG 1 -1.526 -1.552 1.178 0.00 0.00 +0.058 A ATOM 15 C LIG 1 -2.399 -2.620 1.232 0.00 0.00 +0.128 A ATOM 16 C LIG 1 -2.271 -3.654 0.305 0.00 0.00 +0.092 A ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 0.752 -2.490 -1.715 0.00 0.00 +0.251 C ATOM 18 N LIG 1 1.979 -2.070 -1.240 0.00 0.00 -0.307 N ATOM 19 H LIG 1 2.020 -1.723 -0.291 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 0.529 -2.750 -2.892 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 3.000 -1.585 -2.140 0.00 0.00 +0.140 C BRANCH 21 22 ATOM 22 C LIG 1 2.846 -0.091 -2.338 0.00 0.00 -0.019 A ATOM 23 C LIG 1 3.300 0.863 -1.380 0.00 0.00 -0.013 A ATOM 24 C LIG 1 3.054 2.240 -1.622 0.00 0.00 -0.014 A ATOM 25 C LIG 1 3.477 3.206 -0.694 0.00 0.00 +0.008 A ATOM 26 C LIG 1 4.139 2.837 0.476 0.00 0.00 +0.001 A ATOM 27 C LIG 1 4.388 1.496 0.731 0.00 0.00 +0.001 A ATOM 28 C LIG 1 2.381 2.639 -2.785 0.00 0.00 +0.054 A ATOM 29 C LIG 1 1.938 1.696 -3.699 0.00 0.00 +0.118 A ATOM 30 C LIG 1 3.978 0.523 -0.185 0.00 0.00 +0.009 A ATOM 31 C LIG 1 2.157 0.343 -3.486 0.00 0.00 +0.051 A BRANCH 29 32 ATOM 32 O LIG 1 1.274 2.140 -4.805 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 0.973 1.369 -5.314 0.00 0.00 +0.292 HD ENDBRANCH 29 32 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 2 17 BRANCH 10 34 ATOM 34 C LIG 1 -3.197 3.041 1.734 0.00 0.00 +0.148 C ATOM 35 O LIG 1 -2.976 3.374 0.569 0.00 0.00 -0.296 OA ATOM 36 C LIG 1 -4.387 3.571 2.489 0.00 0.00 +0.087 C ENDBRANCH 10 34 BRANCH 1 38 ATOM 37 C LIG 1 -2.049 -4.607 -2.588 0.00 0.00 +0.277 C ATOM 38 O LIG 1 -1.120 -4.693 -1.505 0.00 0.00 -0.494 OA ENDBRANCH 1 38 BRANCH 15 39 ATOM 39 O LIG 1 -3.339 -2.659 2.212 0.00 0.00 -0.506 OA ATOM 40 H LIG 1 -3.998 -3.339 1.994 0.00 0.00 +0.292 HD ENDBRANCH 15 39 TORSDOF 7