REMARK Name = BDB035536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.097 -0.605 -0.371 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -1.711 -0.575 -0.074 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -0.965 0.609 0.009 0.00 0.00 +0.041 A ATOM 4 C LIG 1 -1.641 1.812 -0.223 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -3.007 1.840 -0.512 0.00 0.00 +0.123 A ATOM 6 C LIG 1 -3.716 0.643 -0.584 0.00 0.00 +0.050 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.424 0.608 0.319 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.217 -0.509 0.601 0.00 0.00 +0.251 C ATOM 9 O LIG 1 0.943 -1.693 0.654 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.574 -0.016 0.866 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.711 -0.738 1.181 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.900 -0.029 1.405 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.906 1.381 1.284 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.740 2.101 0.957 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.573 1.369 0.753 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.200 1.839 0.401 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 3.744 3.601 0.831 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.963 4.167 1.042 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.894 4.194 1.713 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.344 4.014 -0.404 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.176 -0.775 1.731 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.832 -1.217 0.500 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.882 -0.429 -0.145 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.126 -1.869 0.759 0.00 0.00 +0.017 C ATOM 25 C LIG 1 9.200 -0.804 1.119 0.00 0.00 +0.022 C ATOM 26 C LIG 1 10.123 -1.471 0.078 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.852 -2.011 -0.614 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.048 -3.144 1.579 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -3.892 -2.014 -0.451 0.00 0.00 +0.056 C ATOM 30 C LIG 1 -5.464 -2.028 -0.392 0.00 0.00 +0.022 C ATOM 31 C LIG 1 -5.350 -2.164 1.145 0.00 0.00 -0.012 C ATOM 32 C LIG 1 -6.395 -3.022 1.828 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -3.967 -2.816 0.906 0.00 0.00 +0.022 C BRANCH 29 36 ATOM 34 C LIG 1 -3.644 -1.273 -3.582 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -3.281 -2.526 -2.981 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -3.364 -2.887 -1.663 0.00 0.00 +0.144 A ATOM 37 N LIG 1 -2.952 -4.133 -1.543 0.00 0.00 -0.134 NA ATOM 38 N LIG 1 -2.591 -4.588 -2.789 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -2.787 -3.609 -3.640 0.00 0.00 +0.224 A ENDBRANCH 29 36 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 O LIG 1 -3.514 3.095 -0.707 0.00 0.00 -0.489 OA BRANCH 40 41 ATOM 41 C LIG 1 -4.918 3.256 -0.859 0.00 0.00 +0.173 C ATOM 42 C LIG 1 -5.205 4.686 -1.311 0.00 0.00 +0.044 C ATOM 43 C LIG 1 -6.672 4.898 -0.967 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -6.959 3.969 0.213 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -5.669 3.199 0.469 0.00 0.00 +0.044 C ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 9