REMARK Name = BDB052892 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.227 -2.548 1.126 0.00 0.00 +0.010 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.368 -3.851 1.033 0.00 0.00 -0.013 C ATOM 3 C LIG 1 -1.229 -5.084 0.715 0.00 0.00 +0.007 C ATOM 4 C LIG 1 0.789 -3.785 0.040 0.00 0.00 +0.007 C ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.508 -1.405 1.911 0.00 0.00 +0.026 C BRANCH 5 6 ATOM 6 C LIG 1 0.042 -0.092 1.298 0.00 0.00 +0.080 C BRANCH 6 7 ATOM 7 N LIG 1 -1.008 0.669 0.598 0.00 0.00 -0.325 NA ATOM 8 H LIG 1 -0.905 0.430 -0.399 0.00 0.00 +0.119 HD ATOM 9 H LIG 1 -0.771 1.662 0.626 0.00 0.00 +0.119 HD ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 1.323 -0.250 0.431 0.00 0.00 +0.132 C BRANCH 10 11 ATOM 11 O LIG 1 0.952 -0.704 -0.874 0.00 0.00 -0.390 OA ATOM 12 H LIG 1 1.685 -1.251 -1.207 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 2.074 1.089 0.278 0.00 0.00 +0.045 C BRANCH 13 14 ATOM 14 C LIG 1 3.358 0.993 -0.569 0.00 0.00 +0.074 C ATOM 15 C LIG 1 3.946 2.390 -0.783 0.00 0.00 +0.017 C BRANCH 14 18 ATOM 16 N LIG 1 5.446 -0.245 -0.747 0.00 0.00 -0.315 N ATOM 17 H LIG 1 5.504 0.178 -1.664 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 4.408 0.102 0.091 0.00 0.00 +0.216 C ATOM 19 O LIG 1 4.332 -0.272 1.256 0.00 0.00 -0.276 OA BRANCH 16 20 ATOM 20 C LIG 1 6.582 -1.013 -0.279 0.00 0.00 +0.104 C BRANCH 20 21 ATOM 21 C LIG 1 7.612 -0.153 0.454 0.00 0.00 +0.018 C BRANCH 21 23 ATOM 22 C LIG 1 9.327 1.686 0.279 0.00 0.00 +0.004 C ATOM 23 C LIG 1 8.271 0.881 -0.462 0.00 0.00 -0.002 C ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 24 ATOM 24 C LIG 1 -1.935 -2.178 -0.185 0.00 0.00 +0.108 C BRANCH 24 25 ATOM 25 N LIG 1 -2.959 -1.175 0.022 0.00 0.00 -0.311 N ATOM 26 H LIG 1 -2.628 -0.324 0.479 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 -3.978 -0.993 -0.885 0.00 0.00 +0.246 C ATOM 28 O LIG 1 -4.178 -1.759 -1.824 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 -4.777 0.217 -0.688 0.00 0.00 +0.062 A ATOM 30 C LIG 1 -5.000 1.021 0.485 0.00 0.00 +0.012 A ATOM 31 C LIG 1 -5.839 2.082 0.118 0.00 0.00 +0.050 A ATOM 32 C LIG 1 -6.248 3.066 1.035 0.00 0.00 +0.026 A ATOM 33 C LIG 1 -5.806 2.967 2.355 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -4.988 1.918 2.754 0.00 0.00 +0.001 A ATOM 35 N LIG 1 -6.138 1.915 -1.217 0.00 0.00 -0.346 N ATOM 36 C LIG 1 -4.586 0.942 1.836 0.00 0.00 +0.011 A ATOM 37 C LIG 1 -5.518 0.798 -1.703 0.00 0.00 +0.099 A BRANCH 35 38 ATOM 38 C LIG 1 -6.985 2.786 -2.015 0.00 0.00 +0.118 C ATOM 39 C LIG 1 -8.455 2.422 -1.902 0.00 0.00 +0.027 C ENDBRANCH 35 38 ENDBRANCH 27 29 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 16