REMARK Name = BDB063258 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.255 2.514 0.660 0.00 0.00 +0.126 A ATOM 2 C LIG 1 -4.619 2.459 0.964 0.00 0.00 +0.011 A ATOM 3 C LIG 1 -5.485 3.348 0.309 0.00 0.00 +0.009 A ATOM 4 C LIG 1 -4.993 4.274 -0.616 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -3.626 4.329 -0.912 0.00 0.00 -0.006 A ATOM 6 C LIG 1 -2.759 3.445 -0.257 0.00 0.00 +0.055 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.127 5.306 -1.883 0.00 0.00 +0.042 A ATOM 8 C LIG 1 -3.537 5.572 -3.186 0.00 0.00 +0.053 A ATOM 9 C LIG 1 -4.588 4.864 -3.967 0.00 0.00 +0.067 C ATOM 10 N LIG 1 -2.864 6.614 -3.809 0.00 0.00 -0.252 NA ATOM 11 C LIG 1 -1.962 7.112 -2.995 0.00 0.00 +0.156 A ATOM 12 S LIG 1 -1.858 6.386 -1.451 0.00 0.00 -0.075 S ENDBRANCH 5 7 BRANCH 2 13 ATOM 13 C LIG 1 -5.176 1.452 1.935 0.00 0.00 +0.143 C BRANCH 13 14 ATOM 14 N LIG 1 -5.872 0.403 1.222 0.00 0.00 -0.310 N ATOM 15 H LIG 1 -6.446 0.675 0.432 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 -6.111 -0.830 1.784 0.00 0.00 +0.234 C ATOM 17 O LIG 1 -5.658 -1.173 2.873 0.00 0.00 -0.274 OA BRANCH 16 18 ATOM 18 C LIG 1 -6.947 -1.798 0.910 0.00 0.00 +0.164 C ATOM 19 N LIG 1 -7.500 -1.160 -0.292 0.00 0.00 -0.286 N ATOM 20 C LIG 1 -8.673 -0.471 -0.496 0.00 0.00 +0.237 C ATOM 21 O LIG 1 -8.707 0.377 -1.394 0.00 0.00 -0.274 OA ATOM 22 C LIG 1 -6.551 -1.278 -1.401 0.00 0.00 +0.140 C ATOM 23 C LIG 1 -5.411 -2.167 -0.887 0.00 0.00 +0.134 C ATOM 24 C LIG 1 -6.021 -2.864 0.329 0.00 0.00 +0.065 C BRANCH 23 25 ATOM 25 O LIG 1 -4.999 -3.140 -1.833 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -4.534 -2.683 -2.557 0.00 0.00 +0.210 HD ENDBRANCH 23 25 BRANCH 20 27 ATOM 27 C LIG 1 -9.951 -0.709 0.364 0.00 0.00 +0.164 C BRANCH 27 28 ATOM 28 N LIG 1 -10.195 -2.139 0.566 0.00 0.00 -0.301 N ATOM 29 H LIG 1 -9.422 -2.767 0.736 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -11.365 -2.747 0.165 0.00 0.00 +0.251 C ATOM 31 O LIG 1 -12.370 -2.154 -0.208 0.00 0.00 -0.272 OA BRANCH 30 32 ATOM 32 C LIG 1 -11.306 -4.243 0.209 0.00 0.00 +0.187 C ATOM 33 C LIG 1 -12.050 -5.057 -0.820 0.00 0.00 +0.053 C ATOM 34 C LIG 1 -12.510 -5.055 0.611 0.00 0.00 +0.053 C ATOM 35 F LIG 1 -10.070 -4.782 0.585 0.00 0.00 -0.232 F ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 36 ATOM 36 C LIG 1 -10.152 0.163 1.644 0.00 0.00 -0.011 C ATOM 37 C LIG 1 -9.362 -0.322 2.866 0.00 0.00 +0.013 C ATOM 38 C LIG 1 -9.767 1.629 1.359 0.00 0.00 +0.013 C ATOM 39 C LIG 1 -11.649 0.151 2.034 0.00 0.00 +0.013 C ENDBRANCH 27 36 ENDBRANCH 20 27 ENDBRANCH 16 18 ENDBRANCH 13 14 ENDBRANCH 2 13 BRANCH 1 40 ATOM 40 O LIG 1 -2.385 1.720 1.354 0.00 0.00 -0.492 OA BRANCH 40 41 ATOM 41 C LIG 1 -1.816 0.674 0.560 0.00 0.00 +0.229 C BRANCH 41 42 ATOM 42 C LIG 1 -0.288 0.781 0.564 0.00 0.00 +0.041 C BRANCH 42 43 ATOM 43 C LIG 1 0.296 0.683 1.977 0.00 0.00 +0.005 C BRANCH 43 44 ATOM 44 C LIG 1 1.794 1.003 2.058 0.00 0.00 +0.015 C BRANCH 44 45 ATOM 45 C LIG 1 2.736 -0.154 1.671 0.00 0.00 +0.084 C BRANCH 45 49 ATOM 46 N LIG 1 5.484 -0.457 -1.032 0.00 0.00 -0.296 NA ATOM 47 C LIG 1 4.307 0.196 -1.637 0.00 0.00 +0.100 C ATOM 48 C LIG 1 3.226 0.595 -0.607 0.00 0.00 +0.100 C ATOM 49 N LIG 1 2.741 -0.514 0.245 0.00 0.00 -0.300 NA ATOM 50 C LIG 1 3.534 -1.746 0.006 0.00 0.00 +0.100 C ATOM 51 C LIG 1 5.067 -1.530 -0.097 0.00 0.00 +0.100 C BRANCH 46 52 ATOM 52 C LIG 1 6.357 0.535 -0.370 0.00 0.00 +0.127 C BRANCH 52 54 ATOM 53 C LIG 1 8.628 0.161 -1.434 0.00 0.00 +0.129 A ATOM 54 C LIG 1 7.812 0.093 -0.283 0.00 0.00 +0.050 A ATOM 55 C LIG 1 8.374 -0.361 0.931 0.00 0.00 +0.129 A ATOM 56 C LIG 1 9.726 -0.723 0.982 0.00 0.00 +0.054 A ATOM 57 C LIG 1 10.533 -0.630 -0.160 0.00 0.00 -0.009 A ATOM 58 C LIG 1 9.980 -0.192 -1.365 0.00 0.00 +0.054 A BRANCH 57 59 ATOM 59 C LIG 1 11.976 -0.940 -0.080 0.00 0.00 +0.007 A ATOM 60 C LIG 1 13.044 0.033 0.237 0.00 0.00 -0.001 A ATOM 61 C LIG 1 14.377 -0.386 0.265 0.00 0.00 +0.065 A ATOM 62 C LIG 1 15.369 0.539 0.558 0.00 0.00 +0.124 A ATOM 63 N LIG 1 15.120 1.844 0.830 0.00 0.00 -0.262 NA ATOM 64 C LIG 1 13.828 2.232 0.804 0.00 0.00 +0.111 A ATOM 65 C LIG 1 14.728 -1.791 -0.013 0.00 0.00 +0.260 A ATOM 66 O LIG 1 15.907 -2.137 0.023 0.00 0.00 -0.267 OA ATOM 67 N LIG 1 13.660 -2.644 -0.304 0.00 0.00 -0.317 N ATOM 68 C LIG 1 13.937 -4.046 -0.584 0.00 0.00 +0.152 C ATOM 69 C LIG 1 12.771 1.378 0.512 0.00 0.00 +0.029 A ATOM 70 C LIG 1 12.342 -2.212 -0.324 0.00 0.00 +0.098 A ENDBRANCH 57 59 BRANCH 53 72 ATOM 71 C LIG 1 8.572 0.146 -3.804 0.00 0.00 +0.277 C ATOM 72 O LIG 1 8.053 0.657 -2.579 0.00 0.00 -0.495 OA ENDBRANCH 53 72 BRANCH 55 73 ATOM 73 O LIG 1 7.534 -0.389 2.015 0.00 0.00 -0.495 OA ATOM 74 C LIG 1 8.040 -0.916 3.236 0.00 0.00 +0.277 C ENDBRANCH 55 73 ENDBRANCH 52 54 ENDBRANCH 46 52 ENDBRANCH 45 49 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 21