REMARK Name = BDB032082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.472 1.320 -0.615 0.00 0.00 +0.077 C ENDROOT BRANCH 1 7 ATOM 2 N LIG 1 -0.470 0.031 1.304 0.00 0.00 -0.280 N ATOM 3 C LIG 1 -1.531 0.168 2.167 0.00 0.00 +0.347 A ATOM 4 O LIG 1 -1.852 -0.587 3.071 0.00 0.00 -0.245 OA ATOM 5 N LIG 1 -2.158 1.354 1.789 0.00 0.00 -0.209 N ATOM 6 N LIG 1 -1.506 1.921 0.717 0.00 0.00 -0.153 NA ATOM 7 C LIG 1 -0.517 1.105 0.491 0.00 0.00 +0.134 A BRANCH 2 9 ATOM 8 C LIG 1 1.656 -0.717 2.286 0.00 0.00 +0.027 C ATOM 9 C LIG 1 0.493 -1.053 1.367 0.00 0.00 +0.125 C ENDBRANCH 2 9 BRANCH 5 10 ATOM 10 C LIG 1 -3.397 1.860 2.323 0.00 0.00 +0.184 C BRANCH 10 11 ATOM 11 C LIG 1 -4.595 1.327 1.575 0.00 0.00 -0.026 A ATOM 12 C LIG 1 -5.071 1.980 0.434 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -6.172 1.478 -0.271 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -6.827 0.304 0.135 0.00 0.00 -0.042 A ATOM 15 C LIG 1 -6.324 -0.350 1.276 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -5.226 0.149 1.984 0.00 0.00 +0.006 A BRANCH 14 17 ATOM 17 C LIG 1 -8.036 -0.276 -0.618 0.00 0.00 -0.013 C ATOM 18 C LIG 1 -9.250 -0.358 0.334 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -7.697 -1.692 -1.131 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -8.472 0.562 -1.841 0.00 0.00 +0.015 C ENDBRANCH 14 17 ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 1 7 BRANCH 1 21 ATOM 21 C LIG 1 0.037 0.565 -1.873 0.00 0.00 +0.012 C BRANCH 21 22 ATOM 22 C LIG 1 1.154 0.450 -2.914 0.00 0.00 +0.035 C BRANCH 22 23 ATOM 23 C LIG 1 2.232 -0.524 -2.502 0.00 0.00 -0.047 A ATOM 24 C LIG 1 3.453 -0.064 -1.985 0.00 0.00 +0.012 A ATOM 25 C LIG 1 4.450 -0.954 -1.551 0.00 0.00 -0.018 A ATOM 26 C LIG 1 4.198 -2.331 -1.659 0.00 0.00 +0.008 A ATOM 27 C LIG 1 2.992 -2.802 -2.180 0.00 0.00 +0.001 A ATOM 28 C LIG 1 2.013 -1.903 -2.597 0.00 0.00 +0.003 A BRANCH 25 29 ATOM 29 C LIG 1 5.717 -0.458 -0.991 0.00 0.00 -0.018 A ATOM 30 C LIG 1 5.728 0.438 0.090 0.00 0.00 +0.009 A ATOM 31 C LIG 1 6.931 0.906 0.629 0.00 0.00 +0.005 A ATOM 32 C LIG 1 8.156 0.494 0.094 0.00 0.00 -0.037 A ATOM 33 C LIG 1 8.157 -0.405 -0.979 0.00 0.00 +0.005 A ATOM 34 C LIG 1 6.952 -0.872 -1.514 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 C LIG 1 9.456 0.986 0.683 0.00 0.00 +0.155 C BRANCH 35 36 ATOM 36 C LIG 1 9.995 0.117 1.793 0.00 0.00 +0.309 C ATOM 37 O LIG 1 9.521 -0.906 2.255 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 11.156 0.601 2.286 0.00 0.00 -0.480 OA ATOM 39 H LIG 1 11.396 -0.042 2.987 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 25 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 12