REMARK Name = BDB023795 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.602 -0.137 -0.120 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.461 0.681 0.562 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.739 0.173 0.413 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.839 0.868 1.056 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -5.405 1.985 1.746 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -6.266 2.902 2.439 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -5.315 3.667 3.345 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -3.988 3.666 2.589 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -4.073 2.396 1.798 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -7.008 0.500 1.000 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -4.651 -0.998 -0.385 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -3.072 1.792 1.240 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -3.310 -1.170 -0.689 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -5.691 -1.887 -0.864 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -5.650 -3.258 -0.602 0.00 0.00 +0.170 A ATOM 16 F LIG 1 -4.641 -3.796 0.102 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -6.664 -4.085 -1.065 0.00 0.00 +0.201 A ATOM 18 F LIG 1 -6.627 -5.404 -0.813 0.00 0.00 -0.199 F ATOM 19 C LIG 1 -7.736 -3.574 -1.799 0.00 0.00 +0.167 A ATOM 20 C LIG 1 -7.797 -2.204 -2.081 0.00 0.00 +0.081 A ATOM 21 C LIG 1 -6.767 -1.370 -1.605 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 -8.886 -1.555 -2.870 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -8.840 -0.370 -3.179 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -9.943 -2.326 -3.250 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -10.670 -1.909 -3.813 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -9.967 -3.321 -3.052 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -8.703 -4.451 -2.229 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 -8.447 -5.341 -1.910 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 -1.158 0.037 -0.177 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 0.520 1.645 -1.138 0.00 0.00 -0.283 N ATOM 31 H LIG 1 0.767 1.992 -2.060 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -0.737 1.082 -1.196 0.00 0.00 +0.237 C ATOM 33 O LIG 1 -1.425 1.370 -2.180 0.00 0.00 -0.274 OA BRANCH 30 40 ATOM 34 C LIG 1 3.793 0.355 -0.047 0.00 0.00 +0.126 A ATOM 35 N LIG 1 3.769 0.546 1.281 0.00 0.00 -0.203 NA ATOM 36 C LIG 1 2.689 1.161 1.818 0.00 0.00 +0.235 A ATOM 37 F LIG 1 2.738 1.396 3.139 0.00 0.00 -0.182 F ATOM 38 C LIG 1 1.576 1.565 1.096 0.00 0.00 +0.116 A ATOM 39 CL LIG 1 0.346 2.495 1.869 0.00 0.00 -0.077 Cl ATOM 40 C LIG 1 1.571 1.289 -0.271 0.00 0.00 +0.060 A ATOM 41 C LIG 1 2.709 0.720 -0.847 0.00 0.00 +0.068 A BRANCH 34 44 ATOM 42 C LIG 1 5.496 1.899 -1.861 0.00 0.00 +0.029 C ATOM 43 C LIG 1 5.985 0.659 -1.111 0.00 0.00 +0.086 C ATOM 44 N LIG 1 4.893 -0.261 -0.666 0.00 0.00 -0.310 N ATOM 45 C LIG 1 5.423 -1.396 0.136 0.00 0.00 +0.122 C ATOM 46 C LIG 1 6.444 -0.981 1.229 0.00 0.00 +0.103 C ATOM 47 N LIG 1 7.537 -0.087 0.780 0.00 0.00 -0.299 NA ATOM 48 C LIG 1 6.927 1.057 0.060 0.00 0.00 +0.106 C BRANCH 47 49 ATOM 49 C LIG 1 8.557 -0.765 -0.025 0.00 0.00 +0.093 C BRANCH 49 50 ATOM 50 C LIG 1 9.501 -1.656 0.783 0.00 0.00 +0.128 C BRANCH 50 51 ATOM 51 C LIG 1 10.385 -0.883 1.734 0.00 0.00 +0.391 C ATOM 52 F LIG 1 9.703 -0.295 2.735 0.00 0.00 -0.171 F ATOM 53 F LIG 1 11.282 -1.726 2.304 0.00 0.00 -0.171 F ATOM 54 F LIG 1 11.094 0.067 1.084 0.00 0.00 -0.171 F ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 47 49 ENDBRANCH 34 44 ENDBRANCH 30 40 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 10