REMARK Name = BDB044700 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.137 -2.279 0.064 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -1.122 -2.533 -0.868 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.997 -2.147 -1.796 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.272 -2.572 1.247 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.490 -2.924 -0.505 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -2.598 -4.276 0.235 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -2.107 -5.544 -0.498 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -0.578 -5.702 -0.484 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -0.154 -7.035 -1.104 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -0.714 -7.200 -2.515 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.226 -7.009 -2.554 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.645 -5.677 -1.928 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -3.244 -1.787 0.274 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 -2.784 -1.617 1.609 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -1.882 -1.990 1.698 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -3.160 -0.440 -0.470 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 -4.098 0.683 0.036 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 -3.634 1.242 1.391 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -2.412 1.884 1.347 0.00 0.00 -0.315 N ATOM 20 H LIG 1 -1.875 1.904 0.482 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -4.314 1.193 2.413 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -1.891 2.610 2.481 0.00 0.00 +0.104 C BRANCH 22 23 ATOM 23 C LIG 1 -2.542 3.986 2.651 0.00 0.00 +0.020 C BRANCH 23 24 ATOM 24 C LIG 1 -2.475 4.893 1.412 0.00 0.00 +0.016 C BRANCH 24 25 ATOM 25 C LIG 1 -1.044 5.245 1.005 0.00 0.00 +0.078 C BRANCH 25 26 ATOM 26 N LIG 1 -1.044 6.163 -0.132 0.00 0.00 -0.330 NA ATOM 27 H LIG 1 -1.546 7.015 0.113 0.00 0.00 +0.118 HD ATOM 28 H LIG 1 -0.086 6.433 -0.350 0.00 0.00 +0.118 HD ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 29 ATOM 29 C LIG 1 -5.614 0.315 0.043 0.00 0.00 -0.005 C ATOM 30 C LIG 1 -6.494 1.562 0.249 0.00 0.00 +0.008 C ATOM 31 C LIG 1 -6.068 -0.364 -1.258 0.00 0.00 +0.008 C ENDBRANCH 17 29 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 32 ATOM 32 C LIG 1 1.102 -1.537 -0.489 0.00 0.00 +0.205 C BRANCH 32 33 ATOM 33 O LIG 1 1.871 -0.866 0.512 0.00 0.00 -0.355 OA BRANCH 33 34 ATOM 34 C LIG 1 1.185 0.248 1.101 0.00 0.00 +0.209 C BRANCH 34 35 ATOM 35 C LIG 1 1.044 1.445 0.119 0.00 0.00 +0.245 C ATOM 36 N LIG 1 2.161 2.185 -0.250 0.00 0.00 -0.299 N ATOM 37 C LIG 1 1.989 3.306 -1.179 0.00 0.00 +0.110 C ATOM 38 C LIG 1 2.962 4.444 -0.868 0.00 0.00 +0.050 C ATOM 39 C LIG 1 4.423 3.974 -0.811 0.00 0.00 +0.124 C ATOM 40 C LIG 1 4.547 2.449 -0.884 0.00 0.00 +0.050 C ATOM 41 C LIG 1 3.539 1.782 0.038 0.00 0.00 +0.110 C ATOM 42 O LIG 1 -0.078 1.691 -0.344 0.00 0.00 -0.273 OA BRANCH 39 43 ATOM 43 O LIG 1 5.169 4.507 -1.902 0.00 0.00 -0.351 OA BRANCH 43 44 ATOM 44 C LIG 1 5.696 5.807 -1.642 0.00 0.00 +0.322 C BRANCH 44 45 ATOM 45 O LIG 1 6.364 6.270 -2.805 0.00 0.00 -0.357 OA ATOM 46 C LIG 1 6.934 7.554 -2.618 0.00 0.00 +0.196 C ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 34 35 BRANCH 34 47 ATOM 47 C LIG 1 1.867 0.652 2.423 0.00 0.00 +0.076 C BRANCH 47 48 ATOM 48 C LIG 1 1.304 -0.059 3.636 0.00 0.00 -0.044 A ATOM 49 C LIG 1 1.394 -1.454 3.749 0.00 0.00 +0.004 A ATOM 50 C LIG 1 0.861 -2.115 4.855 0.00 0.00 +0.000 A ATOM 51 C LIG 1 0.238 -1.385 5.866 0.00 0.00 +0.000 A ATOM 52 C LIG 1 0.152 0.004 5.774 0.00 0.00 +0.000 A ATOM 53 C LIG 1 0.681 0.664 4.663 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 34 47 ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 54 ATOM 54 C LIG 1 2.010 -2.544 -1.215 0.00 0.00 +0.041 C BRANCH 54 55 ATOM 55 C LIG 1 3.150 -1.844 -1.968 0.00 0.00 +0.003 C BRANCH 55 57 ATOM 56 C LIG 1 3.376 -3.477 -3.913 0.00 0.00 +0.004 C ATOM 57 C LIG 1 4.060 -2.804 -2.737 0.00 0.00 -0.003 C ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 32 54 ENDBRANCH 1 32 TORSDOF 26