REMARK Name = BDB031179 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.368 -1.772 -0.379 0.00 0.00 +0.227 C ATOM 2 N LIG 1 2.777 -1.765 0.873 0.00 0.00 -0.288 N ATOM 3 C LIG 1 1.320 -1.848 1.023 0.00 0.00 +0.144 C ATOM 4 C LIG 1 1.090 -2.168 2.507 0.00 0.00 +0.063 C ATOM 5 C LIG 1 2.395 -2.815 2.944 0.00 0.00 +0.134 C ATOM 6 C LIG 1 3.450 -2.064 2.133 0.00 0.00 +0.140 C ATOM 7 O LIG 1 2.702 -1.957 -1.399 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.643 -0.559 0.655 0.00 0.00 +0.129 A ATOM 9 N LIG 1 1.305 0.641 0.540 0.00 0.00 -0.346 N ATOM 10 H LIG 1 2.300 0.778 0.662 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 0.389 1.601 0.228 0.00 0.00 +0.117 A ATOM 12 C LIG 1 -0.832 0.956 0.156 0.00 0.00 +0.143 A ATOM 13 N LIG 1 -0.649 -0.389 0.447 0.00 0.00 -0.226 NA BRANCH 12 14 ATOM 14 C LIG 1 -2.115 1.613 -0.145 0.00 0.00 +0.267 C ATOM 15 N LIG 1 -3.235 0.824 -0.349 0.00 0.00 -0.293 N ATOM 16 C LIG 1 -4.539 1.420 -0.577 0.00 0.00 +0.152 C ATOM 17 C LIG 1 -5.530 0.262 -0.439 0.00 0.00 +0.192 C ATOM 18 C LIG 1 -4.696 -0.916 -0.953 0.00 0.00 +0.065 C ATOM 19 C LIG 1 -3.305 -0.627 -0.411 0.00 0.00 +0.112 C ATOM 20 O LIG 1 -2.193 2.842 -0.204 0.00 0.00 -0.268 OA BRANCH 17 21 ATOM 21 O LIG 1 -6.679 0.397 -1.265 0.00 0.00 -0.487 OA BRANCH 21 22 ATOM 22 C LIG 1 -7.683 1.226 -0.849 0.00 0.00 +0.121 A ATOM 23 C LIG 1 -7.739 1.919 0.360 0.00 0.00 +0.045 A ATOM 24 C LIG 1 -8.836 2.739 0.650 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -9.880 2.867 -0.263 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -9.831 2.175 -1.470 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -8.737 1.358 -1.759 0.00 0.00 +0.045 A ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 12 14 ENDBRANCH 3 8 BRANCH 5 28 ATOM 28 O LIG 1 2.399 -4.203 2.612 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 2.313 -4.296 1.646 0.00 0.00 +0.210 HD ENDBRANCH 5 28 BRANCH 1 30 ATOM 30 C LIG 1 4.859 -1.389 -0.456 0.00 0.00 +0.146 C BRANCH 30 34 ATOM 31 C LIG 1 4.659 2.267 -0.807 0.00 0.00 +0.255 A ATOM 32 N LIG 1 4.766 2.105 0.513 0.00 0.00 -0.040 NA ATOM 33 O LIG 1 4.904 0.740 0.700 0.00 0.00 -0.355 OA ATOM 34 C LIG 1 4.842 0.107 -0.507 0.00 0.00 +0.153 A ATOM 35 C LIG 1 4.690 1.048 -1.500 0.00 0.00 +0.115 A BRANCH 31 37 ATOM 36 C LIG 1 4.484 4.565 -0.446 0.00 0.00 +0.279 C ATOM 37 O LIG 1 4.501 3.484 -1.372 0.00 0.00 -0.478 OA ENDBRANCH 31 37 ENDBRANCH 30 34 BRANCH 30 38 ATOM 38 C LIG 1 5.571 -2.035 -1.671 0.00 0.00 +0.002 C ATOM 39 C LIG 1 5.520 -3.568 -1.582 0.00 0.00 +0.008 C ATOM 40 C LIG 1 7.042 -1.606 -1.763 0.00 0.00 +0.008 C ENDBRANCH 30 38 ENDBRANCH 1 30 TORSDOF 9