REMARK Name = BDB061176 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.562 -0.842 -0.227 0.00 0.00 +0.100 A ATOM 2 C LIG 1 2.131 0.394 0.206 0.00 0.00 +0.187 A ATOM 3 N LIG 1 3.501 0.507 0.152 0.00 0.00 -0.252 N ATOM 4 C LIG 1 3.783 1.780 0.549 0.00 0.00 +0.232 A ATOM 5 N LIG 1 2.674 2.399 0.885 0.00 0.00 -0.137 NA ATOM 6 C LIG 1 4.341 -0.522 -0.278 0.00 0.00 +0.203 A ATOM 7 N LIG 1 3.823 -1.642 -0.697 0.00 0.00 -0.222 NA ATOM 8 N LIG 1 1.633 1.526 0.670 0.00 0.00 -0.128 NA ATOM 9 C LIG 1 2.446 -1.772 -0.655 0.00 0.00 +0.141 A ENDROOT BRANCH 1 12 ATOM 10 O LIG 1 -0.109 -3.240 -1.006 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 -0.517 -2.174 -0.581 0.00 0.00 +0.252 C ATOM 12 N LIG 1 0.182 -1.021 -0.197 0.00 0.00 -0.259 N ATOM 13 C LIG 1 -0.749 0.017 0.257 0.00 0.00 +0.150 C ATOM 14 C LIG 1 -2.087 -0.622 0.110 0.00 0.00 -0.014 A ATOM 15 C LIG 1 -3.346 -0.116 0.387 0.00 0.00 +0.051 A ATOM 16 C LIG 1 -4.466 -0.928 0.157 0.00 0.00 +0.121 A ATOM 17 C LIG 1 -4.303 -2.233 -0.343 0.00 0.00 +0.046 A ATOM 18 C LIG 1 -3.027 -2.736 -0.620 0.00 0.00 +0.017 A ATOM 19 C LIG 1 -1.945 -1.909 -0.384 0.00 0.00 +0.042 A BRANCH 16 20 ATOM 20 O LIG 1 -5.659 -0.334 0.466 0.00 0.00 -0.491 OA BRANCH 20 21 ATOM 21 C LIG 1 -6.853 -1.063 0.170 0.00 0.00 +0.244 C BRANCH 21 22 ATOM 22 C LIG 1 -8.082 -0.211 0.548 0.00 0.00 +0.125 C BRANCH 22 23 ATOM 23 N LIG 1 -8.269 0.980 -0.307 0.00 0.00 -0.299 NA ATOM 24 C LIG 1 -9.271 1.896 0.258 0.00 0.00 +0.084 C ATOM 25 C LIG 1 -10.621 1.374 -0.208 0.00 0.00 +0.017 C ATOM 26 C LIG 1 -10.320 0.595 -1.481 0.00 0.00 +0.017 C ATOM 27 C LIG 1 -8.806 0.651 -1.636 0.00 0.00 +0.084 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 1 12 BRANCH 6 28 ATOM 28 N LIG 1 5.710 -0.365 -0.293 0.00 0.00 -0.310 N ATOM 29 H LIG 1 6.088 -1.144 -0.836 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 6.437 -0.332 0.977 0.00 0.00 +0.143 C BRANCH 30 31 ATOM 31 C LIG 1 7.916 -0.276 0.724 0.00 0.00 +0.012 A ATOM 32 C LIG 1 8.527 0.768 0.034 0.00 0.00 +0.005 A ATOM 33 C LIG 1 7.936 1.952 -0.636 0.00 0.00 +0.080 C ATOM 34 C LIG 1 9.210 2.757 -0.894 0.00 0.00 +0.234 C ATOM 35 O LIG 1 10.342 1.859 -0.898 0.00 0.00 -0.491 OA ATOM 36 C LIG 1 9.900 0.775 -0.186 0.00 0.00 +0.124 A ATOM 37 C LIG 1 10.725 -0.236 0.263 0.00 0.00 +0.049 A ATOM 38 C LIG 1 10.139 -1.284 0.972 0.00 0.00 +0.042 A ATOM 39 C LIG 1 8.756 -1.294 1.198 0.00 0.00 +0.129 A ATOM 40 F LIG 1 8.232 -2.320 1.883 0.00 0.00 -0.205 F ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 6 28 TORSDOF 8