REMARK Name = BDB044736 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.457 -2.419 1.284 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.815 -1.827 0.407 0.00 0.00 +0.230 C ATOM 3 N LIG 1 -0.005 -2.529 1.276 0.00 0.00 -0.309 N ATOM 4 H LIG 1 -0.401 -2.650 2.200 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.375 -1.212 -0.565 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.342 -1.830 0.760 0.00 0.00 +0.141 C BRANCH 6 7 ATOM 7 N LIG 1 -3.084 -1.359 -0.439 0.00 0.00 -0.295 NA ATOM 8 H LIG 1 -2.375 -0.915 -1.043 0.00 0.00 +0.123 HD BRANCH 7 9 ATOM 9 C LIG 1 -4.143 -0.336 -0.202 0.00 0.00 +0.145 C BRANCH 9 10 ATOM 10 C LIG 1 -3.522 1.051 0.144 0.00 0.00 +0.233 C ATOM 11 N LIG 1 -4.269 2.208 -0.137 0.00 0.00 -0.300 N ATOM 12 C LIG 1 -3.577 3.478 0.092 0.00 0.00 +0.110 C ATOM 13 C LIG 1 -4.536 4.640 0.295 0.00 0.00 +0.050 C ATOM 14 C LIG 1 -5.540 4.731 -0.849 0.00 0.00 +0.124 C ATOM 15 C LIG 1 -6.296 3.409 -0.956 0.00 0.00 +0.050 C ATOM 16 C LIG 1 -5.347 2.231 -1.128 0.00 0.00 +0.110 C ATOM 17 O LIG 1 -2.415 1.129 0.684 0.00 0.00 -0.274 OA BRANCH 14 18 ATOM 18 O LIG 1 -6.434 5.803 -0.542 0.00 0.00 -0.351 OA BRANCH 18 19 ATOM 19 C LIG 1 -7.091 6.340 -1.683 0.00 0.00 +0.322 C BRANCH 19 20 ATOM 20 O LIG 1 -8.025 7.348 -1.312 0.00 0.00 -0.357 OA ATOM 21 C LIG 1 -7.387 8.475 -0.727 0.00 0.00 +0.196 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 9 10 BRANCH 9 22 ATOM 22 C LIG 1 -5.233 -0.677 0.840 0.00 0.00 +0.063 C BRANCH 22 23 ATOM 23 C LIG 1 -6.273 -1.721 0.478 0.00 0.00 -0.045 A ATOM 24 C LIG 1 -6.148 -2.601 -0.605 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -7.129 -3.562 -0.864 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -8.252 -3.655 -0.047 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.396 -2.786 1.031 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.412 -1.830 1.293 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 9 22 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 29 ATOM 29 C LIG 1 -2.866 -3.205 1.227 0.00 0.00 +0.028 C BRANCH 29 30 ATOM 30 C LIG 1 -2.756 -4.330 0.192 0.00 0.00 +0.002 C BRANCH 30 32 ATOM 31 C LIG 1 -2.854 -6.267 1.855 0.00 0.00 +0.004 C ATOM 32 C LIG 1 -3.465 -5.618 0.622 0.00 0.00 -0.003 C ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 6 29 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 33 ATOM 33 C LIG 1 2.159 -2.745 -0.053 0.00 0.00 +0.028 C BRANCH 33 34 ATOM 34 C LIG 1 1.866 -4.086 -0.768 0.00 0.00 -0.009 C ATOM 35 C LIG 1 0.776 -3.982 -1.839 0.00 0.00 +0.003 C ATOM 36 C LIG 1 0.695 -5.244 -2.709 0.00 0.00 +0.000 C ATOM 37 C LIG 1 1.247 -6.498 -2.033 0.00 0.00 +0.000 C ATOM 38 C LIG 1 0.993 -6.490 -0.533 0.00 0.00 +0.000 C ATOM 39 C LIG 1 1.615 -5.279 0.170 0.00 0.00 +0.003 C ENDBRANCH 33 34 ENDBRANCH 1 33 BRANCH 1 40 ATOM 40 C LIG 1 1.873 -1.035 1.883 0.00 0.00 +0.135 C BRANCH 40 41 ATOM 41 O LIG 1 1.222 -0.901 3.161 0.00 0.00 -0.390 OA ATOM 42 H LIG 1 1.683 -1.467 3.803 0.00 0.00 +0.210 HD ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 C LIG 1 3.392 -0.892 2.097 0.00 0.00 +0.046 C BRANCH 43 44 ATOM 44 C LIG 1 3.808 0.447 2.746 0.00 0.00 +0.080 C BRANCH 44 45 ATOM 45 C LIG 1 3.568 1.672 1.857 0.00 0.00 +0.216 C ATOM 46 N LIG 1 4.054 1.601 0.571 0.00 0.00 -0.315 N ATOM 47 H LIG 1 4.319 0.704 0.185 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 3.053 2.692 2.306 0.00 0.00 -0.276 OA BRANCH 46 49 ATOM 49 C LIG 1 3.886 2.712 -0.350 0.00 0.00 +0.115 C BRANCH 49 50 ATOM 50 C LIG 1 4.808 2.613 -1.553 0.00 0.00 +0.139 C BRANCH 50 51 ATOM 51 C LIG 1 6.249 2.734 -1.138 0.00 0.00 +0.309 C ATOM 52 O LIG 1 7.010 1.777 -1.058 0.00 0.00 -0.251 OA BRANCH 51 53 ATOM 53 O LIG 1 6.560 4.027 -0.864 0.00 0.00 -0.460 OA BRANCH 53 54 ATOM 54 C LIG 1 7.911 4.268 -0.455 0.00 0.00 +0.267 C BRANCH 54 55 ATOM 55 C LIG 1 8.719 4.728 -1.639 0.00 0.00 -0.010 A ATOM 56 C LIG 1 9.514 3.821 -2.354 0.00 0.00 +0.007 A ATOM 57 C LIG 1 10.250 4.245 -3.462 0.00 0.00 +0.000 A ATOM 58 C LIG 1 10.188 5.576 -3.871 0.00 0.00 +0.000 A ATOM 59 C LIG 1 9.390 6.484 -3.177 0.00 0.00 +0.000 A ATOM 60 C LIG 1 8.655 6.062 -2.069 0.00 0.00 +0.007 A ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 44 45 BRANCH 44 61 ATOM 61 C LIG 1 5.271 0.465 3.279 0.00 0.00 -0.005 C ATOM 62 C LIG 1 6.312 -0.127 2.323 0.00 0.00 +0.008 C ATOM 63 C LIG 1 5.364 -0.247 4.634 0.00 0.00 +0.008 C ENDBRANCH 44 61 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 27