REMARK Name = BDB000895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.420 -1.142 -0.410 0.00 0.00 +0.135 A ATOM 2 C LIG 1 -0.045 -1.141 -0.092 0.00 0.00 +0.041 A ATOM 3 C LIG 1 0.287 -1.689 1.154 0.00 0.00 +0.079 A ATOM 4 C LIG 1 1.621 -1.708 1.541 0.00 0.00 +0.074 A ATOM 5 C LIG 1 2.644 -1.209 0.731 0.00 0.00 +0.123 A ATOM 6 C LIG 1 2.326 -0.685 -0.515 0.00 0.00 +0.046 A ATOM 7 N LIG 1 -0.627 -2.199 1.985 0.00 0.00 -0.235 NA ATOM 8 C LIG 1 -1.897 -2.178 1.569 0.00 0.00 +0.223 A ATOM 9 C LIG 1 0.993 -0.651 -0.926 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -2.340 -1.676 0.415 0.00 0.00 -0.220 NA ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -1.842 -0.567 -1.644 0.00 0.00 -0.284 N ATOM 12 H LIG 1 -1.403 0.342 -1.758 0.00 0.00 +0.155 HD BRANCH 11 17 ATOM 13 C LIG 1 -4.998 -1.472 -3.057 0.00 0.00 +0.073 A ATOM 14 N LIG 1 -4.723 -0.326 -3.697 0.00 0.00 -0.177 NA ATOM 15 N LIG 1 -3.541 0.054 -3.181 0.00 0.00 -0.264 N ATOM 16 H LIG 1 -3.128 0.912 -3.522 0.00 0.00 +0.190 HD ATOM 17 C LIG 1 -3.038 -0.803 -2.240 0.00 0.00 +0.120 A ATOM 18 C LIG 1 -3.963 -1.818 -2.154 0.00 0.00 +0.068 A BRANCH 13 19 ATOM 19 C LIG 1 -6.243 -2.226 -3.374 0.00 0.00 +0.153 C BRANCH 19 21 ATOM 20 O LIG 1 -6.615 -3.835 -1.656 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 -6.937 -2.738 -2.135 0.00 0.00 +0.223 C ATOM 22 N LIG 1 -7.961 -2.083 -1.517 0.00 0.00 -0.285 N ATOM 23 H LIG 1 -8.339 -2.670 -0.781 0.00 0.00 +0.155 HD BRANCH 22 24 ATOM 24 C LIG 1 -8.575 -0.827 -1.666 0.00 0.00 +0.036 A ATOM 25 C LIG 1 -8.104 0.226 -2.445 0.00 0.00 +0.061 A ATOM 26 C LIG 1 -8.813 1.427 -2.499 0.00 0.00 +0.125 A ATOM 27 F LIG 1 -8.345 2.431 -3.253 0.00 0.00 -0.205 F ATOM 28 C LIG 1 -9.990 1.609 -1.786 0.00 0.00 +0.038 A ATOM 29 C LIG 1 -10.465 0.574 -0.991 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -9.756 -0.631 -0.928 0.00 0.00 +0.023 A ENDBRANCH 22 24 ENDBRANCH 19 21 ENDBRANCH 13 19 ENDBRANCH 11 17 ENDBRANCH 1 11 BRANCH 5 31 ATOM 31 O LIG 1 3.899 -1.306 1.265 0.00 0.00 -0.492 OA BRANCH 31 32 ATOM 32 C LIG 1 4.968 -0.698 0.539 0.00 0.00 +0.230 C BRANCH 32 33 ATOM 33 C LIG 1 6.252 -0.819 1.359 0.00 0.00 +0.056 C BRANCH 33 34 ATOM 34 C LIG 1 6.209 -0.013 2.666 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 6.106 1.445 2.461 0.00 0.00 -0.297 NA ATOM 36 C LIG 1 7.364 2.029 1.919 0.00 0.00 +0.082 C ATOM 37 C LIG 1 7.760 3.159 2.874 0.00 0.00 +0.022 C ATOM 38 C LIG 1 7.152 2.727 4.189 0.00 0.00 +0.017 C ATOM 39 C LIG 1 5.835 2.126 3.743 0.00 0.00 +0.085 C BRANCH 36 40 ATOM 40 C LIG 1 7.190 2.541 0.482 0.00 0.00 +0.174 C BRANCH 40 41 ATOM 41 O LIG 1 8.425 3.054 -0.012 0.00 0.00 -0.393 OA ATOM 42 H LIG 1 8.257 3.369 -0.917 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 12