REMARK Name = BDB040272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.498 -0.603 -1.171 0.00 0.00 -0.248 N ATOM 2 C LIG 1 -0.661 0.033 -0.264 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -0.859 0.414 0.875 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 0.632 0.203 -0.943 0.00 0.00 +0.043 A ATOM 5 C LIG 1 1.798 0.762 -0.455 0.00 0.00 +0.018 A ATOM 6 C LIG 1 2.918 0.797 -1.301 0.00 0.00 -0.032 A ATOM 7 C LIG 1 2.813 0.285 -2.617 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.615 -0.278 -3.101 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.528 -0.310 -2.232 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.854 -0.840 -2.451 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.777 -1.825 -1.914 0.00 0.00 +0.217 A ATOM 12 N LIG 1 -3.472 -1.520 -2.055 0.00 0.00 -0.198 NA ATOM 13 C LIG 1 -2.845 -0.969 -0.994 0.00 0.00 +0.132 A ATOM 14 C LIG 1 -3.503 -0.772 0.218 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -4.865 -1.097 0.381 0.00 0.00 -0.033 A ATOM 16 C LIG 1 -5.496 -1.638 -0.745 0.00 0.00 +0.071 A BRANCH 15 17 ATOM 17 C LIG 1 -5.635 -0.823 1.767 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -4.845 -1.179 3.084 0.00 0.00 +0.012 C ATOM 19 C LIG 1 -6.145 -1.757 3.666 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -6.628 -1.962 2.222 0.00 0.00 +0.012 C BRANCH 17 21 ATOM 21 C LIG 1 -6.324 0.566 1.766 0.00 0.00 +0.088 C BRANCH 21 22 ATOM 22 C LIG 1 -5.561 1.682 1.131 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -4.536 2.401 1.688 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -3.969 2.299 3.004 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -4.130 3.284 0.733 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -4.875 3.150 -0.336 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -5.778 2.147 -0.086 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 O LIG 1 -5.473 -2.381 -2.971 0.00 0.00 -0.477 OA BRANCH 28 30 ATOM 29 C LIG 1 -5.649 -2.897 -5.291 0.00 0.00 +0.048 C ATOM 30 C LIG 1 -4.739 -2.369 -4.195 0.00 0.00 +0.227 C ENDBRANCH 28 30 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 1.507 -0.829 -4.498 0.00 0.00 +0.418 C ATOM 32 F LIG 1 1.192 -2.153 -4.508 0.00 0.00 -0.166 F ATOM 33 F LIG 1 0.539 -0.209 -5.227 0.00 0.00 -0.166 F ATOM 34 F LIG 1 2.655 -0.711 -5.220 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 4.221 1.408 -0.819 0.00 0.00 +0.120 C BRANCH 35 36 ATOM 36 N LIG 1 4.670 0.871 0.480 0.00 0.00 -0.293 NA ATOM 37 C LIG 1 5.755 1.719 1.052 0.00 0.00 +0.074 C ATOM 38 C LIG 1 7.175 1.417 0.476 0.00 0.00 +0.103 C ATOM 39 N LIG 1 7.534 -0.009 0.442 0.00 0.00 -0.303 NA ATOM 40 C LIG 1 8.840 -0.208 -0.180 0.00 0.00 +0.105 C ATOM 41 C LIG 1 6.491 -0.771 -0.257 0.00 0.00 +0.099 C ATOM 42 C LIG 1 5.098 -0.541 0.364 0.00 0.00 +0.100 C BRANCH 37 43 ATOM 43 C LIG 1 5.727 1.799 2.614 0.00 0.00 +0.001 C ATOM 44 C LIG 1 4.362 2.297 3.116 0.00 0.00 +0.009 C ATOM 45 C LIG 1 6.117 0.538 3.384 0.00 0.00 +0.009 C ENDBRANCH 37 43 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 10