REMARK Name = BDB035531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.023 -0.080 0.474 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.108 0.038 1.293 0.00 0.00 +0.251 C ATOM 3 O LIG 1 1.246 0.504 2.408 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.234 -0.551 0.556 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.556 -0.664 0.942 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.453 -1.274 0.052 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.987 -1.735 -1.202 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.635 -1.613 -1.579 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.770 -1.009 -0.670 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.306 -0.735 -0.784 0.00 0.00 +0.150 C ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -2.915 1.549 2.219 0.00 0.00 +0.123 A ATOM 12 C LIG 1 -3.935 1.312 1.301 0.00 0.00 +0.050 A ATOM 13 C LIG 1 -3.716 0.604 0.100 0.00 0.00 -0.029 A ATOM 14 C LIG 1 -2.395 0.155 -0.128 0.00 0.00 +0.028 A ATOM 15 C LIG 1 -1.336 0.386 0.769 0.00 0.00 +0.041 A ATOM 16 C LIG 1 -1.625 1.087 1.942 0.00 0.00 +0.069 A BRANCH 13 17 ATOM 17 C LIG 1 -4.935 0.333 -0.918 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -5.567 1.620 -1.557 0.00 0.00 +0.022 C ATOM 19 C LIG 1 -5.616 0.918 -2.928 0.00 0.00 -0.012 C ATOM 20 C LIG 1 -6.968 0.407 -3.398 0.00 0.00 +0.007 C ATOM 21 C LIG 1 -4.632 -0.136 -2.382 0.00 0.00 +0.022 C BRANCH 17 22 ATOM 22 C LIG 1 -6.010 -0.595 -0.200 0.00 0.00 +0.144 A ATOM 23 N LIG 1 -5.834 -1.867 0.274 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -4.642 -2.668 0.247 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -7.023 -2.232 0.826 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -7.880 -1.245 0.711 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -7.240 -0.210 0.074 0.00 0.00 -0.134 NA ENDBRANCH 17 22 ENDBRANCH 13 17 BRANCH 11 28 ATOM 28 O LIG 1 -3.036 2.222 3.403 0.00 0.00 -0.492 OA BRANCH 28 30 ATOM 29 C LIG 1 -4.693 3.991 3.318 0.00 0.00 +0.048 C ATOM 30 C LIG 1 -4.332 2.615 3.850 0.00 0.00 +0.225 C ENDBRANCH 28 30 ENDBRANCH 11 28 ENDBRANCH 1 15 BRANCH 8 31 ATOM 31 C LIG 1 2.136 -2.101 -2.912 0.00 0.00 +0.418 C ATOM 32 F LIG 1 1.671 -1.086 -3.690 0.00 0.00 -0.166 F ATOM 33 F LIG 1 3.078 -2.745 -3.652 0.00 0.00 -0.166 F ATOM 34 F LIG 1 1.097 -2.973 -2.784 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 5.916 -1.399 0.422 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 6.593 -0.114 0.254 0.00 0.00 -0.307 NA ATOM 37 H LIG 1 6.356 0.262 -0.663 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 8.039 -0.205 0.515 0.00 0.00 +0.017 C ATOM 39 C LIG 1 8.679 1.132 0.030 0.00 0.00 +0.022 C ATOM 40 C LIG 1 9.766 0.283 -0.665 0.00 0.00 +0.004 C ATOM 41 C LIG 1 8.756 -0.884 -0.686 0.00 0.00 +0.022 C ATOM 42 C LIG 1 8.413 -0.620 1.927 0.00 0.00 +0.027 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 9