REMARK Name = BDB043586 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.559 0.937 0.662 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.367 -0.010 1.431 0.00 0.00 -0.303 N ATOM 3 H LIG 1 -1.865 -0.448 2.206 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -3.401 -0.710 0.859 0.00 0.00 +0.233 C ATOM 5 O LIG 1 -3.896 -0.426 -0.229 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.870 -1.928 1.664 0.00 0.00 +0.167 C BRANCH 6 7 ATOM 7 N LIG 1 -3.556 -3.157 0.872 0.00 0.00 -0.168 NA ATOM 8 H LIG 1 -4.003 -3.105 -0.049 0.00 0.00 +0.150 HD BRANCH 7 9 ATOM 9 S LIG 1 -1.923 -3.415 0.592 0.00 0.00 +0.097 S ATOM 10 O LIG 1 -1.570 -2.627 -0.563 0.00 0.00 -0.141 OA ATOM 11 O LIG 1 -1.203 -3.301 1.837 0.00 0.00 -0.141 OA BRANCH 9 12 ATOM 12 N LIG 1 -2.000 -5.035 0.140 0.00 0.00 -0.173 NA ATOM 13 C LIG 1 -0.815 -5.499 -0.615 0.00 0.00 +0.132 C ATOM 14 C LIG 1 -2.361 -5.972 1.226 0.00 0.00 +0.132 C ENDBRANCH 9 12 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 15 ATOM 15 C LIG 1 -5.386 -1.805 1.879 0.00 0.00 +0.065 C BRANCH 15 16 ATOM 16 C LIG 1 -5.942 -2.795 2.876 0.00 0.00 -0.045 A ATOM 17 C LIG 1 -5.959 -2.490 4.245 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -6.493 -3.395 5.164 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -7.008 -4.613 4.725 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.982 -4.931 3.370 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.452 -4.027 2.447 0.00 0.00 +0.004 A ENDBRANCH 15 16 ENDBRANCH 6 15 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 22 ATOM 22 C LIG 1 -0.134 0.822 1.239 0.00 0.00 +0.234 C ATOM 23 N LIG 1 0.862 1.415 0.494 0.00 0.00 -0.308 N ATOM 24 H LIG 1 0.641 1.714 -0.450 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 0.087 0.234 2.299 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 2.268 1.289 0.865 0.00 0.00 +0.102 C BRANCH 26 27 ATOM 27 C LIG 1 3.026 0.161 0.103 0.00 0.00 +0.143 C BRANCH 27 28 ATOM 28 O LIG 1 4.339 0.016 0.669 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 4.241 -0.090 1.632 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 2.318 -1.198 0.148 0.00 0.00 +0.129 C BRANCH 30 31 ATOM 31 C LIG 1 2.844 -2.084 -0.964 0.00 0.00 +0.218 C ATOM 32 N LIG 1 3.883 -2.960 -0.704 0.00 0.00 -0.297 N ATOM 33 C LIG 1 4.277 -3.903 -1.755 0.00 0.00 +0.139 C ATOM 34 C LIG 1 5.788 -4.196 -1.733 0.00 0.00 +0.137 C ATOM 35 O LIG 1 6.196 -4.622 -0.412 0.00 0.00 -0.373 OA ATOM 36 C LIG 1 5.870 -3.670 0.606 0.00 0.00 +0.179 C ATOM 37 C LIG 1 4.378 -3.320 0.626 0.00 0.00 +0.136 C ATOM 38 O LIG 1 2.365 -1.968 -2.096 0.00 0.00 -0.276 OA BRANCH 34 39 ATOM 39 C LIG 1 6.663 -3.030 -2.232 0.00 0.00 +0.048 C BRANCH 39 40 ATOM 40 C LIG 1 6.426 -2.626 -3.687 0.00 0.00 +0.080 C BRANCH 40 41 ATOM 41 N LIG 1 6.678 -3.730 -4.608 0.00 0.00 -0.330 NA ATOM 42 H LIG 1 6.508 -3.411 -5.561 0.00 0.00 +0.118 HD ATOM 43 H LIG 1 7.664 -3.994 -4.558 0.00 0.00 +0.118 HD ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 34 39 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 BRANCH 26 44 ATOM 44 C LIG 1 2.985 2.661 0.848 0.00 0.00 +0.028 C BRANCH 44 45 ATOM 45 C LIG 1 2.691 3.642 -0.315 0.00 0.00 -0.009 C ATOM 46 C LIG 1 3.406 4.995 -0.066 0.00 0.00 +0.003 C ATOM 47 C LIG 1 4.632 5.244 -0.950 0.00 0.00 +0.000 C ATOM 48 C LIG 1 5.401 3.965 -1.243 0.00 0.00 +0.000 C ATOM 49 C LIG 1 4.533 2.908 -1.924 0.00 0.00 +0.000 C ATOM 50 C LIG 1 3.033 3.121 -1.714 0.00 0.00 +0.003 C ENDBRANCH 44 45 ENDBRANCH 26 44 ENDBRANCH 23 26 ENDBRANCH 1 22 BRANCH 1 51 ATOM 51 C LIG 1 -2.062 2.382 0.776 0.00 0.00 +0.032 C BRANCH 51 52 ATOM 52 C LIG 1 -3.371 2.618 0.018 0.00 0.00 +0.004 C BRANCH 52 53 ATOM 53 C LIG 1 -3.793 4.087 0.041 0.00 0.00 +0.019 C BRANCH 53 54 ATOM 54 C LIG 1 -5.056 4.294 -0.794 0.00 0.00 +0.103 C BRANCH 54 55 ATOM 55 N LIG 1 -5.499 5.684 -0.777 0.00 0.00 -0.327 N ATOM 56 H LIG 1 -6.303 5.878 -0.197 0.00 0.00 +0.148 HD BRANCH 55 57 ATOM 57 C LIG 1 -5.078 6.701 -1.614 0.00 0.00 +0.130 C ATOM 58 S LIG 1 -3.924 6.546 -2.812 0.00 0.00 -0.019 S BRANCH 57 60 ATOM 59 C LIG 1 -5.551 9.143 -1.985 0.00 0.00 +0.127 C ATOM 60 N LIG 1 -5.756 7.870 -1.324 0.00 0.00 -0.330 N ATOM 61 H LIG 1 -6.257 7.905 -0.451 0.00 0.00 +0.147 HD ENDBRANCH 57 60 ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 25