REMARK Name = BDB004639 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.106 -3.729 0.380 0.00 0.00 +0.066 A ATOM 2 C LIG 1 2.913 -3.188 -0.642 0.00 0.00 +0.088 A ATOM 3 C LIG 1 2.471 -2.001 -1.252 0.00 0.00 +0.044 A ATOM 4 C LIG 1 3.280 -1.477 -2.282 0.00 0.00 +0.130 A ATOM 5 N LIG 1 4.428 -2.062 -2.654 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 4.772 -3.172 -2.006 0.00 0.00 +0.223 A ATOM 7 C LIG 1 1.272 -1.383 -0.818 0.00 0.00 +0.059 A ATOM 8 C LIG 1 0.491 -1.926 0.194 0.00 0.00 +0.122 A ATOM 9 N LIG 1 4.071 -3.766 -1.033 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 0.909 -3.104 0.789 0.00 0.00 +0.060 A ENDROOT BRANCH 1 14 ATOM 11 N LIG 1 3.549 -5.693 0.717 0.00 0.00 -0.325 N ATOM 12 H LIG 1 3.828 -6.500 1.257 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 4.181 -5.316 0.016 0.00 0.00 +0.145 HD ATOM 14 C LIG 1 2.449 -4.991 1.109 0.00 0.00 +0.244 C ATOM 15 O LIG 1 1.764 -5.399 2.042 0.00 0.00 -0.270 OA ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 N LIG 1 2.867 -0.303 -2.949 0.00 0.00 -0.324 N ATOM 17 H LIG 1 1.959 -0.481 -3.368 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 C LIG 1 3.795 0.262 -3.924 0.00 0.00 +0.138 C BRANCH 18 19 ATOM 19 C LIG 1 4.841 1.122 -3.251 0.00 0.00 -0.030 A ATOM 20 C LIG 1 4.470 2.286 -2.563 0.00 0.00 +0.006 A ATOM 21 C LIG 1 5.434 3.085 -1.943 0.00 0.00 +0.013 A ATOM 22 C LIG 1 6.790 2.731 -1.992 0.00 0.00 +0.055 A ATOM 23 C LIG 1 7.161 1.569 -2.684 0.00 0.00 +0.013 A ATOM 24 C LIG 1 6.196 0.771 -3.304 0.00 0.00 +0.006 A BRANCH 22 25 ATOM 25 C LIG 1 7.839 3.595 -1.338 0.00 0.00 +0.417 C ATOM 26 F LIG 1 8.462 4.416 -2.229 0.00 0.00 -0.166 F ATOM 27 F LIG 1 7.342 4.409 -0.365 0.00 0.00 -0.166 F ATOM 28 F LIG 1 8.830 2.870 -0.745 0.00 0.00 -0.166 F ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 4 16 BRANCH 8 29 ATOM 29 O LIG 1 -0.633 -1.216 0.500 0.00 0.00 -0.492 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.493 -1.754 1.507 0.00 0.00 +0.230 C BRANCH 30 31 ATOM 31 C LIG 1 -2.690 -0.818 1.689 0.00 0.00 +0.056 C BRANCH 31 32 ATOM 32 C LIG 1 -3.536 -0.729 0.414 0.00 0.00 +0.088 C BRANCH 32 33 ATOM 33 N LIG 1 -4.739 0.105 0.458 0.00 0.00 -0.300 NA ATOM 34 C LIG 1 -4.496 1.546 0.605 0.00 0.00 +0.100 C ATOM 35 C LIG 1 -4.591 2.111 2.042 0.00 0.00 +0.100 C ATOM 36 N LIG 1 -5.788 1.699 2.804 0.00 0.00 -0.298 NA ATOM 37 C LIG 1 -5.884 0.226 2.747 0.00 0.00 +0.100 C ATOM 38 C LIG 1 -5.816 -0.386 1.327 0.00 0.00 +0.100 C BRANCH 36 39 ATOM 39 C LIG 1 -7.026 2.328 2.313 0.00 0.00 +0.112 C BRANCH 39 40 ATOM 40 C LIG 1 -7.106 3.838 2.587 0.00 0.00 +0.171 C BRANCH 40 41 ATOM 41 O LIG 1 -8.403 4.335 2.257 0.00 0.00 -0.394 OA ATOM 42 H LIG 1 -9.029 3.934 2.885 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 13