REMARK Name = BDB030752 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.537 4.645 -0.086 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -2.971 3.263 -0.234 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -2.013 2.224 -0.366 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -2.445 0.901 -0.541 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -1.466 -0.087 -0.803 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -0.090 0.191 -0.831 0.00 0.00 +0.032 A ATOM 7 C LIG 1 0.310 1.499 -0.588 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -3.901 0.571 -0.476 0.00 0.00 +0.084 A ATOM 9 N LIG 1 -4.237 -0.783 -0.434 0.00 0.00 -0.337 N ATOM 10 H LIG 1 -3.488 -1.385 -0.119 0.00 0.00 +0.146 HD ATOM 11 C LIG 1 -5.177 -1.453 -1.323 0.00 0.00 +0.077 C ATOM 12 C LIG 1 -6.455 -0.633 -1.527 0.00 0.00 +0.063 C ATOM 13 C LIG 1 -6.795 0.183 -0.291 0.00 0.00 +0.231 C ATOM 14 O LIG 1 -6.175 1.463 -0.327 0.00 0.00 -0.485 OA ATOM 15 C LIG 1 -4.797 1.586 -0.399 0.00 0.00 +0.207 A ATOM 16 C LIG 1 -0.636 2.504 -0.372 0.00 0.00 +0.028 A ATOM 17 C LIG 1 -4.332 3.018 -0.336 0.00 0.00 +0.295 A ATOM 18 O LIG 1 -5.167 3.926 -0.348 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 19 ATOM 19 C LIG 1 -5.517 -2.844 -0.816 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -5.522 -3.207 0.651 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -4.484 -3.802 -0.264 0.00 0.00 +0.005 C ENDBRANCH 11 19 BRANCH 6 22 ATOM 22 N LIG 1 0.812 -0.870 -1.047 0.00 0.00 -0.313 N ATOM 23 H LIG 1 0.412 -1.607 -1.625 0.00 0.00 +0.152 HD BRANCH 22 24 ATOM 24 C LIG 1 2.172 -1.036 -0.697 0.00 0.00 +0.054 A ATOM 25 C LIG 1 3.037 -1.817 -1.485 0.00 0.00 +0.110 A ATOM 26 C LIG 1 4.370 -1.900 -1.105 0.00 0.00 +0.149 A ATOM 27 CL LIG 1 5.543 -2.817 -1.972 0.00 0.00 -0.061 Cl ATOM 28 N LIG 1 4.903 -1.281 -0.030 0.00 0.00 -0.229 NA ATOM 29 C LIG 1 4.066 -0.534 0.721 0.00 0.00 +0.129 A ATOM 30 C LIG 1 2.714 -0.390 0.422 0.00 0.00 +0.057 A BRANCH 29 31 ATOM 31 C LIG 1 4.621 0.166 1.927 0.00 0.00 +0.265 C ATOM 32 N LIG 1 5.954 0.014 2.241 0.00 0.00 -0.295 N ATOM 33 C LIG 1 6.719 0.860 3.152 0.00 0.00 +0.122 C ATOM 34 C LIG 1 7.960 0.137 2.622 0.00 0.00 +0.128 C ATOM 35 C LIG 1 7.114 -0.329 1.432 0.00 0.00 +0.122 C ATOM 36 O LIG 1 3.871 0.854 2.621 0.00 0.00 -0.268 OA BRANCH 34 37 ATOM 37 C LIG 1 9.116 1.018 2.278 0.00 0.00 +0.396 C ATOM 38 F LIG 1 9.663 1.538 3.399 0.00 0.00 -0.170 F ATOM 39 F LIG 1 8.747 2.043 1.478 0.00 0.00 -0.170 F ATOM 40 F LIG 1 10.072 0.311 1.636 0.00 0.00 -0.170 F ENDBRANCH 34 37 ENDBRANCH 29 31 BRANCH 25 41 ATOM 41 C LIG 1 2.562 -2.506 -2.642 0.00 0.00 +0.104 C ATOM 42 N LIG 1 2.118 -3.061 -3.559 0.00 0.00 -0.191 NA ENDBRANCH 25 41 ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 6