REMARK Name = BDB025113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.290 -0.300 0.790 0.00 0.00 +0.407 C ATOM 2 N LIG 1 -4.194 -0.977 0.224 0.00 0.00 -0.234 N ATOM 3 C LIG 1 -4.328 -2.401 -0.173 0.00 0.00 +0.082 C ATOM 4 C LIG 1 -5.246 -2.555 -1.400 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -3.006 -3.111 -0.503 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -1.914 -2.678 0.447 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -1.744 -1.196 0.290 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -0.468 -0.592 0.285 0.00 0.00 +0.098 A ATOM 9 N LIG 1 0.766 -1.188 0.379 0.00 0.00 -0.195 NA ATOM 10 C LIG 1 1.630 -0.205 0.338 0.00 0.00 +0.299 A ATOM 11 N LIG 1 1.015 1.016 0.206 0.00 0.00 -0.291 N ATOM 12 C LIG 1 -0.345 0.790 0.174 0.00 0.00 +0.072 A ATOM 13 C LIG 1 -1.458 1.624 0.059 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -2.721 1.016 0.071 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -2.888 -0.372 0.192 0.00 0.00 +0.045 A ATOM 16 O LIG 1 -5.298 0.858 1.196 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 1.707 2.300 0.146 0.00 0.00 +0.092 C ATOM 18 C LIG 1 1.414 3.171 1.375 0.00 0.00 +0.026 C ATOM 19 C LIG 1 2.235 4.463 1.370 0.00 0.00 +0.017 C ATOM 20 C LIG 1 2.321 5.146 -0.007 0.00 0.00 +0.098 C ATOM 21 C LIG 1 1.333 4.562 -1.019 0.00 0.00 +0.017 C ATOM 22 C LIG 1 1.467 3.045 -1.183 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 3.731 5.072 -0.577 0.00 0.00 +0.308 C ATOM 24 O LIG 1 4.492 4.130 -0.419 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 4.061 6.144 -1.331 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 3.365 6.824 -1.401 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 -7.529 -0.469 1.495 0.00 0.00 +0.282 C ATOM 28 O LIG 1 -6.395 -1.099 0.897 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 O LIG 1 2.953 -0.339 0.398 0.00 0.00 -0.462 OA BRANCH 29 30 ATOM 30 C LIG 1 3.424 -1.670 0.639 0.00 0.00 +0.255 C BRANCH 30 31 ATOM 31 C LIG 1 3.374 -2.519 -0.626 0.00 0.00 +0.184 C BRANCH 31 32 ATOM 32 N LIG 1 4.241 -3.678 -0.538 0.00 0.00 -0.267 N ATOM 33 N LIG 1 3.944 -4.679 0.316 0.00 0.00 -0.178 NA ATOM 34 C LIG 1 4.936 -5.556 0.126 0.00 0.00 +0.154 A ATOM 35 C LIG 1 5.859 -5.116 -0.838 0.00 0.00 +0.078 A ATOM 36 CL LIG 1 7.245 -5.933 -1.356 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 5.386 -3.896 -1.252 0.00 0.00 +0.128 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 8