REMARK Name = BDB035742 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.554 0.803 0.761 0.00 0.00 -0.035 A ATOM 2 C LIG 1 2.223 0.323 0.721 0.00 0.00 +0.028 A ATOM 3 C LIG 1 1.113 1.160 0.930 0.00 0.00 +0.037 A ATOM 4 C LIG 1 1.365 2.510 1.190 0.00 0.00 +0.023 A ATOM 5 C LIG 1 2.671 3.006 1.242 0.00 0.00 +0.002 A ATOM 6 C LIG 1 3.757 2.161 1.029 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.209 0.640 0.874 0.00 0.00 -0.263 N ATOM 8 C LIG 1 -1.396 1.363 1.034 0.00 0.00 +0.251 C ATOM 9 O LIG 1 -1.595 2.547 1.232 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -2.502 0.405 0.911 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.862 0.642 0.995 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -4.728 -0.448 0.839 0.00 0.00 -0.032 A ATOM 13 C LIG 1 -4.192 -1.736 0.593 0.00 0.00 +0.017 A ATOM 14 C LIG 1 -2.805 -1.960 0.512 0.00 0.00 +0.061 A ATOM 15 C LIG 1 -1.971 -0.858 0.677 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -0.479 -0.774 0.640 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 -2.238 -3.328 0.242 0.00 0.00 +0.418 C ATOM 18 F LIG 1 -3.173 -4.314 0.191 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -1.341 -3.707 1.193 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -1.567 -3.378 -0.941 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 -6.228 -0.251 0.901 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 -6.805 -0.355 -0.440 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 -6.280 0.263 -1.060 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -8.257 -0.109 -0.443 0.00 0.00 +0.017 C ATOM 25 C LIG 1 -8.692 0.056 -1.931 0.00 0.00 +0.022 C ATOM 26 C LIG 1 -9.496 1.298 -1.490 0.00 0.00 +0.004 C ATOM 27 C LIG 1 -8.544 1.411 -0.281 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -9.078 -1.104 0.358 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 4.686 -0.187 0.489 0.00 0.00 +0.090 C BRANCH 29 32 ATOM 30 C LIG 1 4.056 1.367 -2.289 0.00 0.00 +0.151 C ATOM 31 N LIG 1 4.500 0.013 -2.097 0.00 0.00 -0.320 N ATOM 32 C LIG 1 4.765 -0.673 -0.934 0.00 0.00 +0.141 A ATOM 33 N LIG 1 5.130 -1.901 -1.262 0.00 0.00 -0.134 NA ATOM 34 N LIG 1 5.115 -2.018 -2.625 0.00 0.00 -0.138 NA ATOM 35 C LIG 1 4.731 -0.866 -3.115 0.00 0.00 +0.224 A ENDBRANCH 29 32 BRANCH 29 36 ATOM 36 C LIG 1 6.042 0.258 1.079 0.00 0.00 +0.009 C ATOM 37 C LIG 1 7.021 1.159 0.281 0.00 0.00 +0.036 C ATOM 38 C LIG 1 7.878 -0.086 -0.048 0.00 0.00 +0.128 C ATOM 39 C LIG 1 7.173 -0.806 1.122 0.00 0.00 +0.036 C BRANCH 38 40 ATOM 40 O LIG 1 9.297 0.112 0.080 0.00 0.00 -0.288 OA BRANCH 40 41 ATOM 41 C LIG 1 10.088 -1.005 -0.271 0.00 0.00 +0.525 C ATOM 42 F LIG 1 9.918 -1.299 -1.573 0.00 0.00 -0.144 F ATOM 43 F LIG 1 9.752 -2.070 0.481 0.00 0.00 -0.144 F ATOM 44 F LIG 1 11.385 -0.711 -0.056 0.00 0.00 -0.144 F ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 29 36 ENDBRANCH 1 29 TORSDOF 10