REMARK Name = BDB017503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.418 1.081 0.182 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.918 1.149 0.544 0.00 0.00 -0.269 N ATOM 3 C LIG 1 1.975 0.224 0.478 0.00 0.00 +0.041 A ATOM 4 C LIG 1 3.162 0.832 0.903 0.00 0.00 -0.010 A ATOM 5 C LIG 1 4.364 0.132 0.931 0.00 0.00 +0.007 A ATOM 6 C LIG 1 4.373 -1.204 0.541 0.00 0.00 +0.004 A ATOM 7 C LIG 1 3.185 -1.842 0.140 0.00 0.00 -0.041 A ATOM 8 C LIG 1 2.946 2.276 1.312 0.00 0.00 +0.087 C ATOM 9 C LIG 1 3.369 2.500 2.769 0.00 0.00 +0.027 C ATOM 10 C LIG 1 1.979 -1.115 0.114 0.00 0.00 +0.027 A ATOM 11 C LIG 1 1.418 2.394 1.145 0.00 0.00 +0.134 C ATOM 12 O LIG 1 -1.186 1.991 0.521 0.00 0.00 -0.274 OA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 3.658 3.281 0.389 0.00 0.00 +0.225 C ATOM 14 N LIG 1 3.379 4.611 0.644 0.00 0.00 -0.313 N ATOM 15 H LIG 1 2.721 4.870 1.367 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 4.435 2.948 -0.502 0.00 0.00 -0.275 OA BRANCH 14 17 ATOM 17 C LIG 1 3.982 5.682 -0.132 0.00 0.00 +0.119 C BRANCH 17 18 ATOM 18 C LIG 1 3.372 5.815 -1.536 0.00 0.00 +0.096 C BRANCH 18 19 ATOM 19 N LIG 1 3.821 7.032 -2.212 0.00 0.00 -0.329 NA ATOM 20 H LIG 1 3.445 7.042 -3.160 0.00 0.00 +0.118 HD ATOM 21 H LIG 1 3.434 7.850 -1.745 0.00 0.00 +0.118 HD ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 8 13 BRANCH 1 22 ATOM 22 C LIG 1 -0.904 -0.119 -0.647 0.00 0.00 +0.181 C BRANCH 22 29 ATOM 23 C LIG 1 -3.010 2.352 -4.374 0.00 0.00 +0.025 C ATOM 24 C LIG 1 -3.294 1.354 -3.253 0.00 0.00 +0.065 C ATOM 25 N LIG 1 -3.780 0.098 -3.849 0.00 0.00 -0.311 NA ATOM 26 H LIG 1 -4.648 0.281 -4.352 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -4.062 -0.853 -2.761 0.00 0.00 +0.101 C ATOM 28 C LIG 1 -2.844 -1.118 -1.817 0.00 0.00 +0.085 C ATOM 29 N LIG 1 -2.215 0.136 -1.302 0.00 0.00 -0.287 NA ATOM 30 C LIG 1 -2.021 1.105 -2.412 0.00 0.00 +0.103 C BRANCH 28 31 ATOM 31 C LIG 1 -3.292 -2.144 -0.713 0.00 0.00 +0.105 C BRANCH 31 32 ATOM 32 N LIG 1 -4.536 -1.855 0.011 0.00 0.00 -0.294 NA ATOM 33 C LIG 1 -4.578 -0.637 0.831 0.00 0.00 +0.079 C ATOM 34 C LIG 1 -3.604 -0.638 2.019 0.00 0.00 +0.026 C ATOM 35 C LIG 1 -6.036 -0.368 1.313 0.00 0.00 +0.178 C ATOM 36 O LIG 1 -6.879 -1.527 1.429 0.00 0.00 -0.377 OA ATOM 37 C LIG 1 -6.143 -2.696 1.773 0.00 0.00 +0.175 C ATOM 38 C LIG 1 -5.069 -3.027 0.719 0.00 0.00 +0.113 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 22 29 ENDBRANCH 1 22 BRANCH 7 39 ATOM 39 C LIG 1 3.208 -3.299 -0.273 0.00 0.00 +0.070 C BRANCH 39 40 ATOM 40 C LIG 1 3.577 -4.252 0.843 0.00 0.00 -0.043 A ATOM 41 C LIG 1 2.735 -4.409 1.956 0.00 0.00 +0.007 A ATOM 42 C LIG 1 3.078 -5.291 2.982 0.00 0.00 +0.038 A ATOM 43 C LIG 1 4.259 -6.017 2.895 0.00 0.00 +0.123 A ATOM 44 F LIG 1 4.588 -6.864 3.880 0.00 0.00 -0.205 F ATOM 45 C LIG 1 5.105 -5.880 1.802 0.00 0.00 +0.038 A ATOM 46 C LIG 1 4.765 -4.998 0.775 0.00 0.00 +0.007 A ENDBRANCH 39 40 ENDBRANCH 7 39 TORSDOF 10