REMARK Name = BDB023786 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.055 0.476 -0.295 0.00 0.00 +0.017 A ATOM 2 C LIG 1 2.827 -0.921 -0.390 0.00 0.00 +0.091 A ATOM 3 C LIG 1 1.732 -1.117 -1.213 0.00 0.00 +0.149 A ATOM 4 N LIG 1 1.137 -2.291 -1.557 0.00 0.00 -0.216 NA ATOM 5 C LIG 1 1.758 -3.312 -1.047 0.00 0.00 +0.115 A ATOM 6 C LIG 1 1.369 -4.750 -1.227 0.00 0.00 +0.076 C ATOM 7 C LIG 1 2.649 -5.484 -0.836 0.00 0.00 +0.029 C ATOM 8 C LIG 1 3.308 -4.569 0.182 0.00 0.00 +0.127 C ATOM 9 N LIG 1 2.888 -3.257 -0.228 0.00 0.00 -0.296 N ATOM 10 N LIG 1 1.319 0.110 -1.656 0.00 0.00 -0.322 N ATOM 11 C LIG 1 3.494 -2.080 0.173 0.00 0.00 +0.264 A ATOM 12 O LIG 1 4.487 -2.022 0.890 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 2.114 1.089 -1.105 0.00 0.00 +0.097 A ENDROOT BRANCH 1 20 ATOM 14 C LIG 1 5.913 2.768 0.553 0.00 0.00 +0.081 A ATOM 15 C LIG 1 5.985 2.606 1.943 0.00 0.00 +0.167 A ATOM 16 C LIG 1 5.069 1.774 2.588 0.00 0.00 +0.201 A ATOM 17 F LIG 1 5.116 1.634 3.922 0.00 0.00 -0.199 F ATOM 18 C LIG 1 4.105 1.083 1.862 0.00 0.00 +0.170 A ATOM 19 F LIG 1 3.224 0.308 2.515 0.00 0.00 -0.202 F ATOM 20 C LIG 1 4.043 1.210 0.470 0.00 0.00 +0.023 A ATOM 21 C LIG 1 4.951 2.056 -0.181 0.00 0.00 +0.028 A BRANCH 14 25 ATOM 22 N LIG 1 7.304 4.761 0.473 0.00 0.00 -0.325 N ATOM 23 H LIG 1 6.774 5.148 1.248 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 7.769 5.442 -0.118 0.00 0.00 +0.145 HD ATOM 25 C LIG 1 6.818 3.671 -0.199 0.00 0.00 +0.245 C ATOM 26 O LIG 1 7.098 3.476 -1.373 0.00 0.00 -0.270 OA ENDBRANCH 14 25 BRANCH 15 27 ATOM 27 O LIG 1 6.937 3.220 2.715 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 7.683 3.487 2.142 0.00 0.00 +0.292 HD ENDBRANCH 15 27 ENDBRANCH 1 20 BRANCH 10 29 ATOM 29 C LIG 1 0.230 0.340 -2.587 0.00 0.00 +0.219 C BRANCH 29 30 ATOM 30 C LIG 1 -1.095 0.521 -1.877 0.00 0.00 +0.237 C ATOM 31 N LIG 1 -1.568 -0.634 -1.279 0.00 0.00 -0.283 N ATOM 32 H LIG 1 -0.983 -1.468 -1.361 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 -1.666 1.610 -1.905 0.00 0.00 -0.274 OA BRANCH 31 34 ATOM 34 C LIG 1 -2.766 -0.808 -0.541 0.00 0.00 +0.054 A ATOM 35 C LIG 1 -3.100 -2.092 -0.089 0.00 0.00 +0.062 A ATOM 36 CL LIG 1 -2.097 -3.458 -0.433 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 -4.266 -2.309 0.641 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -5.119 -1.241 0.932 0.00 0.00 +0.024 A ATOM 39 C LIG 1 -4.830 0.061 0.505 0.00 0.00 +0.032 A ATOM 40 C LIG 1 -3.637 0.246 -0.228 0.00 0.00 +0.048 A BRANCH 39 41 ATOM 41 N LIG 1 -5.649 1.161 0.780 0.00 0.00 -0.325 N ATOM 42 C LIG 1 -6.698 1.103 1.817 0.00 0.00 +0.133 C ATOM 43 C LIG 1 -8.085 1.032 1.162 0.00 0.00 +0.178 C ATOM 44 O LIG 1 -8.391 2.168 0.336 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 -7.224 2.877 -0.112 0.00 0.00 +0.178 C ATOM 46 C LIG 1 -6.032 1.954 -0.418 0.00 0.00 +0.133 C ENDBRANCH 39 41 ENDBRANCH 31 34 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7