REMARK Name = BDB008722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.183 -1.208 -1.200 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.881 -0.932 -1.614 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.610 -0.765 -2.960 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.702 -0.479 -3.176 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 1.282 -0.463 -1.986 0.00 0.00 +0.162 A ATOM 6 N LIG 1 -1.520 -0.873 -3.938 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -2.737 -1.175 -3.471 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.353 -0.796 -1.004 0.00 0.00 -0.314 N ATOM 9 N LIG 1 -3.098 -1.343 -2.177 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.703 -0.152 -1.778 0.00 0.00 +0.106 A ATOM 11 N LIG 1 3.050 0.305 -0.552 0.00 0.00 -0.251 NA ATOM 12 C LIG 1 4.351 0.633 -0.355 0.00 0.00 +0.120 A ATOM 13 C LIG 1 5.345 0.528 -1.320 0.00 0.00 +0.026 A ATOM 14 C LIG 1 4.953 0.053 -2.577 0.00 0.00 +0.012 A ATOM 15 C LIG 1 3.621 -0.285 -2.812 0.00 0.00 +0.032 A BRANCH 13 16 ATOM 16 C LIG 1 6.775 0.925 -1.059 0.00 0.00 +0.283 C ATOM 17 O LIG 1 7.003 1.272 0.318 0.00 0.00 -0.345 OA ATOM 18 C LIG 1 7.858 0.243 0.820 0.00 0.00 +0.191 C ATOM 19 C LIG 1 8.624 -0.200 -0.397 0.00 0.00 +0.191 C ATOM 20 O LIG 1 7.650 -0.151 -1.436 0.00 0.00 -0.345 OA ENDBRANCH 13 16 ENDBRANCH 5 10 BRANCH 1 21 ATOM 21 N LIG 1 -2.540 -1.340 0.134 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -1.979 -0.729 0.715 0.00 0.00 +0.148 HD BRANCH 21 24 ATOM 23 C LIG 1 -4.700 -2.571 0.124 0.00 0.00 +0.028 C ATOM 24 C LIG 1 -3.946 -1.317 0.565 0.00 0.00 +0.072 C BRANCH 24 25 ATOM 25 C LIG 1 -4.695 -0.037 0.159 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -4.101 1.315 0.651 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -5.068 1.250 1.846 0.00 0.00 +0.001 C ATOM 28 C LIG 1 -5.955 0.317 1.001 0.00 0.00 +0.005 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 BRANCH 7 29 ATOM 29 C LIG 1 -3.816 -1.341 -4.510 0.00 0.00 +0.375 C ATOM 30 O LIG 1 -3.689 -1.256 -5.721 0.00 0.00 -0.242 OA BRANCH 29 31 ATOM 31 O LIG 1 -5.035 -1.611 -3.984 0.00 0.00 -0.475 OA ATOM 32 H LIG 1 -5.609 -1.705 -4.772 0.00 0.00 +0.296 HD ENDBRANCH 29 31 ENDBRANCH 7 29 BRANCH 8 33 ATOM 33 C LIG 1 0.658 -1.156 0.378 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 0.261 -0.111 1.399 0.00 0.00 -0.028 A ATOM 35 C LIG 1 0.386 1.266 1.165 0.00 0.00 +0.006 A ATOM 36 C LIG 1 0.006 2.194 2.140 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -0.501 1.768 3.373 0.00 0.00 +0.055 A ATOM 38 C LIG 1 -0.602 0.392 3.621 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -0.216 -0.535 2.650 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 -0.919 2.755 4.434 0.00 0.00 +0.417 C ATOM 41 F LIG 1 -0.148 2.672 5.554 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -2.202 2.556 4.849 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -0.856 4.055 4.032 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 10