REMARK Name = BDB054039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.933 -1.276 0.327 0.00 0.00 +0.138 A ATOM 2 N LIG 1 -0.057 -0.296 0.624 0.00 0.00 -0.226 NA ATOM 3 C LIG 1 1.258 -0.648 0.680 0.00 0.00 +0.131 A ATOM 4 C LIG 1 1.689 -1.948 0.461 0.00 0.00 +0.142 A ATOM 5 N LIG 1 0.829 -2.953 0.176 0.00 0.00 -0.258 NA ATOM 6 C LIG 1 -0.476 -2.584 0.119 0.00 0.00 +0.154 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 -2.314 -1.013 0.285 0.00 0.00 -0.323 N ATOM 8 H LIG 1 -2.683 -1.391 -0.587 0.00 0.00 +0.148 HD BRANCH 7 13 ATOM 9 C LIG 1 -6.938 0.581 2.763 0.00 0.00 +0.109 C ATOM 10 C LIG 1 -6.264 0.875 1.447 0.00 0.00 +0.213 C ATOM 11 N LIG 1 -4.954 0.458 1.322 0.00 0.00 -0.293 N ATOM 12 C LIG 1 -4.190 0.713 0.096 0.00 0.00 +0.126 C ATOM 13 C LIG 1 -2.700 0.406 0.476 0.00 0.00 +0.098 C ATOM 14 C LIG 1 -2.706 0.736 1.973 0.00 0.00 +0.043 C ATOM 15 C LIG 1 -4.056 0.209 2.439 0.00 0.00 +0.110 C ATOM 16 O LIG 1 -6.868 1.458 0.549 0.00 0.00 -0.276 OA BRANCH 12 17 ATOM 17 C LIG 1 -4.671 -0.031 -1.140 0.00 0.00 -0.025 A ATOM 18 C LIG 1 -5.329 -1.272 -1.056 0.00 0.00 +0.008 A ATOM 19 C LIG 1 -5.726 -1.947 -2.212 0.00 0.00 +0.038 A ATOM 20 C LIG 1 -5.466 -1.386 -3.455 0.00 0.00 +0.123 A ATOM 21 F LIG 1 -5.845 -2.035 -4.564 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -4.815 -0.164 -3.566 0.00 0.00 +0.038 A ATOM 23 C LIG 1 -4.416 0.512 -2.412 0.00 0.00 +0.008 A ENDBRANCH 12 17 ENDBRANCH 7 13 ENDBRANCH 1 7 BRANCH 3 24 ATOM 24 C LIG 1 2.213 0.432 1.045 0.00 0.00 +0.215 C ATOM 25 O LIG 1 1.900 1.266 1.890 0.00 0.00 -0.285 OA BRANCH 24 26 ATOM 26 C LIG 1 3.528 0.452 0.415 0.00 0.00 +0.054 A ATOM 27 C LIG 1 3.887 0.279 -0.960 0.00 0.00 +0.069 A ATOM 28 C LIG 1 5.274 0.339 -1.029 0.00 0.00 +0.147 A ATOM 29 N LIG 1 6.024 0.181 -2.132 0.00 0.00 -0.218 NA ATOM 30 C LIG 1 5.272 -0.040 -3.220 0.00 0.00 +0.225 A ATOM 31 N LIG 1 3.930 -0.089 -3.303 0.00 0.00 -0.220 NA ATOM 32 N LIG 1 5.756 0.604 0.230 0.00 0.00 -0.329 N ATOM 33 C LIG 1 3.214 0.086 -2.177 0.00 0.00 +0.129 A ATOM 34 C LIG 1 4.705 0.694 1.107 0.00 0.00 +0.100 A BRANCH 32 35 ATOM 35 C LIG 1 7.168 0.775 0.571 0.00 0.00 +0.083 C ATOM 36 C LIG 1 7.638 -0.289 1.563 0.00 0.00 +0.030 C ATOM 37 C LIG 1 7.454 2.185 1.086 0.00 0.00 +0.030 C ENDBRANCH 32 35 BRANCH 33 38 ATOM 38 N LIG 1 1.832 0.084 -2.315 0.00 0.00 -0.343 N ATOM 39 H LIG 1 1.602 0.114 -3.305 0.00 0.00 +0.144 HD ATOM 40 H LIG 1 1.356 0.789 -1.765 0.00 0.00 +0.144 HD ENDBRANCH 33 38 ENDBRANCH 24 26 ENDBRANCH 3 24 TORSDOF 7