REMARK Name = BDB045824 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.396 -1.173 -1.629 0.00 0.00 +0.120 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.472 -0.899 -0.644 0.00 0.00 +0.175 A ATOM 3 N LIG 1 -3.775 -0.693 -1.022 0.00 0.00 -0.192 NA ATOM 4 C LIG 1 -4.373 -0.503 0.135 0.00 0.00 +0.258 A ATOM 5 O LIG 1 -3.521 -0.600 1.200 0.00 0.00 -0.333 OA ATOM 6 N LIG 1 -2.256 -0.875 0.678 0.00 0.00 -0.061 NA BRANCH 4 7 ATOM 7 C LIG 1 -5.775 -0.218 0.422 0.00 0.00 +0.040 A ATOM 8 C LIG 1 -6.249 -0.048 1.733 0.00 0.00 +0.025 A ATOM 9 C LIG 1 -7.604 0.226 1.989 0.00 0.00 +0.056 A ATOM 10 C LIG 1 -8.496 0.317 0.908 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -8.048 0.161 -0.412 0.00 0.00 +0.056 A ATOM 12 C LIG 1 -6.688 -0.112 -0.639 0.00 0.00 +0.025 A BRANCH 9 13 ATOM 13 C LIG 1 -8.097 0.378 3.410 0.00 0.00 +0.417 C ATOM 14 F LIG 1 -7.171 0.941 4.235 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -9.208 1.158 3.509 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -8.424 -0.817 3.970 0.00 0.00 -0.166 F ENDBRANCH 9 13 BRANCH 11 17 ATOM 17 C LIG 1 -9.013 0.242 -1.573 0.00 0.00 +0.417 C ATOM 18 F LIG 1 -9.489 -0.981 -1.931 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -10.106 1.008 -1.304 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -8.453 0.773 -2.694 0.00 0.00 -0.166 F ENDBRANCH 11 17 ENDBRANCH 4 7 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C LIG 1 -1.083 0.043 -2.499 0.00 0.00 +0.237 C BRANCH 21 22 ATOM 22 O LIG 1 -0.432 1.079 -1.760 0.00 0.00 -0.492 OA BRANCH 22 26 ATOM 23 C LIG 1 3.674 1.142 -0.993 0.00 0.00 -0.044 A ATOM 24 C LIG 1 2.803 2.121 -0.505 0.00 0.00 +0.007 A ATOM 25 C LIG 1 1.438 2.054 -0.793 0.00 0.00 +0.046 A ATOM 26 C LIG 1 0.918 1.016 -1.568 0.00 0.00 +0.121 A ATOM 27 C LIG 1 1.784 0.041 -2.060 0.00 0.00 +0.046 A ATOM 28 C LIG 1 3.153 0.104 -1.775 0.00 0.00 +0.007 A BRANCH 23 29 ATOM 29 C LIG 1 5.148 1.197 -0.671 0.00 0.00 +0.078 C BRANCH 29 30 ATOM 30 C LIG 1 5.611 0.157 0.360 0.00 0.00 +0.231 C BRANCH 30 31 ATOM 31 C LIG 1 5.057 0.538 1.736 0.00 0.00 +0.334 C ATOM 32 O LIG 1 5.568 1.282 2.559 0.00 0.00 -0.248 OA BRANCH 31 33 ATOM 33 O LIG 1 3.883 -0.068 2.012 0.00 0.00 -0.479 OA ATOM 34 H LIG 1 3.630 0.281 2.893 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 30 31 BRANCH 30 35 ATOM 35 O LIG 1 7.045 0.164 0.326 0.00 0.00 -0.362 OA BRANCH 35 37 ATOM 36 C LIG 1 7.739 -2.150 0.146 0.00 0.00 +0.037 C ATOM 37 C LIG 1 7.657 -0.916 1.038 0.00 0.00 +0.113 C ATOM 38 C LIG 1 9.055 -0.456 1.434 0.00 0.00 +0.037 C ENDBRANCH 35 37 ENDBRANCH 30 35 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 22 26 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 13