REMARK Name = BDB047428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.609 0.475 -0.731 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.129 1.014 0.321 0.00 0.00 +0.047 A ATOM 3 C LIG 1 1.399 1.559 0.086 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.952 1.565 -1.200 0.00 0.00 +0.037 A ATOM 5 C LIG 1 1.196 1.042 -2.252 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -0.069 0.494 -2.017 0.00 0.00 +0.047 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 3.242 2.117 -1.455 0.00 0.00 -0.264 N ATOM 8 C LIG 1 4.368 1.924 -0.515 0.00 0.00 +0.121 C ATOM 9 C LIG 1 5.723 2.063 -1.274 0.00 0.00 +0.106 C ATOM 10 N LIG 1 5.841 3.183 -2.209 0.00 0.00 -0.306 NA ATOM 11 H LIG 1 6.640 3.772 -1.981 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 4.624 3.989 -2.298 0.00 0.00 +0.178 C ATOM 13 C LIG 1 3.352 3.141 -2.418 0.00 0.00 +0.234 C ATOM 14 O LIG 1 2.475 3.456 -3.224 0.00 0.00 -0.274 OA BRANCH 8 15 ATOM 15 C LIG 1 4.411 0.568 0.241 0.00 0.00 +0.184 C BRANCH 15 16 ATOM 16 O LIG 1 4.504 -0.522 -0.680 0.00 0.00 -0.373 OA BRANCH 16 17 ATOM 17 C LIG 1 4.498 -1.799 -0.043 0.00 0.00 +0.195 C BRANCH 17 18 ATOM 18 C LIG 1 5.847 -2.123 0.553 0.00 0.00 -0.022 A ATOM 19 C LIG 1 7.015 -1.977 -0.216 0.00 0.00 +0.012 A ATOM 20 C LIG 1 8.272 -2.285 0.318 0.00 0.00 -0.015 A ATOM 21 C LIG 1 9.521 -2.098 -0.488 0.00 0.00 +0.047 C ATOM 22 C LIG 1 8.346 -2.728 1.640 0.00 0.00 +0.126 A ATOM 23 F LIG 1 9.538 -3.009 2.185 0.00 0.00 -0.205 F ATOM 24 C LIG 1 7.200 -2.889 2.413 0.00 0.00 +0.039 A ATOM 25 C LIG 1 5.950 -2.591 1.871 0.00 0.00 +0.009 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 8 15 ENDBRANCH 4 7 BRANCH 1 26 ATOM 26 O LIG 1 -1.850 -0.089 -0.639 0.00 0.00 -0.492 OA BRANCH 26 27 ATOM 27 C LIG 1 -2.501 -0.033 0.628 0.00 0.00 +0.231 C BRANCH 27 28 ATOM 28 C LIG 1 -3.883 -0.664 0.506 0.00 0.00 +0.069 C BRANCH 28 29 ATOM 29 C LIG 1 -4.763 0.065 -0.507 0.00 0.00 +0.163 C BRANCH 29 30 ATOM 30 O LIG 1 -6.062 -0.529 -0.555 0.00 0.00 -0.375 OA BRANCH 30 31 ATOM 31 C LIG 1 -6.968 0.042 0.394 0.00 0.00 +0.198 C BRANCH 31 33 ATOM 32 C LIG 1 -9.320 -0.234 1.277 0.00 0.00 +0.125 A ATOM 33 C LIG 1 -8.310 -0.660 0.390 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -8.576 -1.729 -0.483 0.00 0.00 +0.009 A ATOM 35 C LIG 1 -9.816 -2.365 -0.476 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -10.807 -1.941 0.402 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -10.562 -0.880 1.276 0.00 0.00 +0.046 A BRANCH 32 39 ATOM 38 C LIG 1 -9.991 1.298 2.978 0.00 0.00 +0.277 C ATOM 39 O LIG 1 -8.986 0.814 2.097 0.00 0.00 -0.495 OA ENDBRANCH 32 39 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 13