REMARK Name = BDB031161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.647 -0.626 -1.514 0.00 0.00 +0.227 C ATOM 2 N LIG 1 -1.853 0.369 -2.046 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -0.639 0.993 -1.496 0.00 0.00 +0.145 C ATOM 4 C LIG 1 -0.013 1.772 -2.672 0.00 0.00 +0.063 C ATOM 5 C LIG 1 -0.712 1.215 -3.903 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -2.106 0.870 -3.386 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -3.668 -0.992 -2.106 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.011 1.957 -0.402 0.00 0.00 +0.131 A ATOM 9 N LIG 1 -0.331 2.092 0.791 0.00 0.00 -0.328 N ATOM 10 C LIG 1 -0.940 3.090 1.508 0.00 0.00 +0.107 A ATOM 11 C LIG 1 -1.967 3.532 0.714 0.00 0.00 +0.130 A ATOM 12 N LIG 1 -1.999 2.836 -0.462 0.00 0.00 -0.239 NA BRANCH 9 13 ATOM 13 C LIG 1 0.802 1.311 1.266 0.00 0.00 +0.158 C BRANCH 13 14 ATOM 14 C LIG 1 2.065 1.582 0.485 0.00 0.00 -0.024 A ATOM 15 C LIG 1 2.818 0.509 -0.018 0.00 0.00 +0.051 A ATOM 16 C LIG 1 4.000 0.745 -0.727 0.00 0.00 +0.129 A ATOM 17 C LIG 1 4.428 2.049 -0.965 0.00 0.00 +0.046 A ATOM 18 C LIG 1 3.698 3.121 -0.457 0.00 0.00 +0.004 A ATOM 19 C LIG 1 2.530 2.890 0.272 0.00 0.00 +0.005 A BRANCH 16 20 ATOM 20 O LIG 1 4.753 -0.269 -1.276 0.00 0.00 -0.456 OA BRANCH 20 21 ATOM 21 C LIG 1 5.005 -1.364 -0.483 0.00 0.00 +0.128 A ATOM 22 C LIG 1 5.535 -1.248 0.805 0.00 0.00 +0.046 A ATOM 23 C LIG 1 5.800 -2.398 1.551 0.00 0.00 +0.004 A ATOM 24 C LIG 1 5.550 -3.658 1.004 0.00 0.00 +0.000 A ATOM 25 C LIG 1 5.044 -3.771 -0.292 0.00 0.00 +0.004 A ATOM 26 C LIG 1 4.777 -2.623 -1.040 0.00 0.00 +0.046 A ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 13 14 ENDBRANCH 9 13 ENDBRANCH 3 8 BRANCH 5 27 ATOM 27 O LIG 1 -0.014 0.042 -4.328 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -0.557 -0.388 -5.012 0.00 0.00 +0.210 HD ENDBRANCH 5 27 BRANCH 1 29 ATOM 29 C LIG 1 -2.217 -1.293 -0.197 0.00 0.00 +0.146 C BRANCH 29 33 ATOM 30 C LIG 1 -3.662 0.686 2.537 0.00 0.00 +0.255 A ATOM 31 N LIG 1 -2.562 0.176 3.098 0.00 0.00 -0.040 NA ATOM 32 O LIG 1 -1.978 -0.592 2.103 0.00 0.00 -0.355 OA ATOM 33 C LIG 1 -2.733 -0.524 0.968 0.00 0.00 +0.153 A ATOM 34 C LIG 1 -3.826 0.278 1.205 0.00 0.00 +0.115 A BRANCH 30 36 ATOM 35 C LIG 1 -4.097 1.777 4.551 0.00 0.00 +0.279 C ATOM 36 O LIG 1 -4.497 1.505 3.214 0.00 0.00 -0.478 OA ENDBRANCH 30 36 ENDBRANCH 29 33 BRANCH 29 37 ATOM 37 C LIG 1 -2.626 -2.796 -0.164 0.00 0.00 +0.002 C ATOM 38 C LIG 1 -1.724 -3.595 0.788 0.00 0.00 +0.008 C ATOM 39 C LIG 1 -4.094 -3.063 0.194 0.00 0.00 +0.008 C ENDBRANCH 29 37 ENDBRANCH 1 29 TORSDOF 10