REMARK Name = BDB013289 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.346 3.188 2.680 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -0.666 3.997 1.573 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -1.831 3.701 0.809 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -2.096 4.545 -0.304 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -1.266 5.617 -0.648 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -0.140 5.889 0.109 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -2.653 2.590 1.202 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.309 1.841 2.336 0.00 0.00 +0.027 A ATOM 9 C LIG 1 0.155 5.087 1.207 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -1.168 2.136 3.072 0.00 0.00 +0.049 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -3.814 2.277 0.444 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.975 2.830 -0.380 0.00 0.00 +0.156 HD ATOM 13 C LIG 1 -4.665 1.189 0.578 0.00 0.00 +0.308 C ATOM 14 N LIG 1 -5.725 1.300 -0.308 0.00 0.00 -0.266 N ATOM 15 H LIG 1 -5.865 2.191 -0.763 0.00 0.00 +0.156 HD ATOM 16 O LIG 1 -4.515 0.264 1.364 0.00 0.00 -0.252 OA BRANCH 14 17 ATOM 17 C LIG 1 -6.731 0.346 -0.586 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -7.804 0.750 -1.390 0.00 0.00 +0.163 A ATOM 19 C LIG 1 -8.768 -0.173 -1.808 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -8.717 -1.491 -1.350 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -7.689 -1.920 -0.492 0.00 0.00 -0.038 A ATOM 22 C LIG 1 -6.692 -0.979 -0.141 0.00 0.00 +0.031 A BRANCH 21 23 ATOM 23 C LIG 1 -7.599 -3.363 0.041 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -6.324 -4.038 -0.509 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -7.544 -3.350 1.584 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -8.798 -4.252 -0.359 0.00 0.00 +0.015 C ENDBRANCH 21 23 BRANCH 18 27 ATOM 27 O LIG 1 -7.894 2.062 -1.809 0.00 0.00 -0.491 OA ATOM 28 C LIG 1 -8.633 2.825 -0.848 0.00 0.00 +0.277 C ENDBRANCH 18 27 BRANCH 19 29 ATOM 29 N LIG 1 -9.788 0.233 -2.736 0.00 0.00 -0.217 N ATOM 30 H LIG 1 -9.861 1.252 -2.810 0.00 0.00 +0.173 HD BRANCH 29 31 ATOM 31 S LIG 1 -9.635 -0.348 -4.326 0.00 0.00 +0.040 S ATOM 32 O LIG 1 -8.453 -1.167 -4.463 0.00 0.00 -0.155 OA ATOM 33 O LIG 1 -9.873 0.796 -5.180 0.00 0.00 -0.155 OA ATOM 34 C LIG 1 -11.067 -1.397 -4.426 0.00 0.00 +0.218 C ENDBRANCH 29 31 ENDBRANCH 19 29 ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 1 35 ATOM 35 O LIG 1 0.772 3.472 3.441 0.00 0.00 -0.455 OA BRANCH 35 40 ATOM 36 C LIG 1 3.266 0.986 2.329 0.00 0.00 +0.126 A ATOM 37 N LIG 1 3.889 0.730 3.499 0.00 0.00 -0.240 NA ATOM 38 C LIG 1 3.463 1.374 4.610 0.00 0.00 +0.116 A ATOM 39 C LIG 1 2.426 2.283 4.622 0.00 0.00 +0.066 A ATOM 40 C LIG 1 1.781 2.533 3.422 0.00 0.00 +0.133 A ATOM 41 C LIG 1 2.212 1.896 2.259 0.00 0.00 +0.090 A BRANCH 36 42 ATOM 42 N LIG 1 3.681 0.380 1.116 0.00 0.00 -0.299 N ATOM 43 H LIG 1 2.863 0.065 0.607 0.00 0.00 +0.154 HD BRANCH 42 48 ATOM 44 C LIG 1 7.067 -1.230 1.312 0.00 0.00 +0.147 A ATOM 45 C LIG 1 7.061 -1.967 0.129 0.00 0.00 +0.130 A ATOM 46 C LIG 1 5.928 -1.960 -0.688 0.00 0.00 +0.032 A ATOM 47 C LIG 1 4.815 -1.194 -0.329 0.00 0.00 +0.025 A ATOM 48 C LIG 1 4.801 -0.438 0.854 0.00 0.00 +0.036 A ATOM 49 C LIG 1 5.958 -0.438 1.641 0.00 0.00 +0.070 A BRANCH 45 50 ATOM 50 S LIG 1 8.442 -2.966 -0.334 0.00 0.00 +0.001 S ATOM 51 O LIG 1 8.219 -3.442 -1.692 0.00 0.00 -0.169 OA ATOM 52 O LIG 1 8.579 -3.957 0.723 0.00 0.00 -0.169 OA BRANCH 50 53 ATOM 53 C LIG 1 9.931 -2.007 -0.337 0.00 0.00 +0.185 C BRANCH 53 54 ATOM 54 C LIG 1 10.185 -0.904 -1.399 0.00 0.00 +0.060 C BRANCH 54 55 ATOM 55 C LIG 1 9.769 -1.307 -2.825 0.00 0.00 +0.168 C BRANCH 55 56 ATOM 56 O LIG 1 10.338 -2.562 -3.178 0.00 0.00 -0.394 OA ATOM 57 H LIG 1 9.637 -3.231 -3.004 0.00 0.00 +0.209 HD ENDBRANCH 55 56 ENDBRANCH 54 55 BRANCH 54 58 ATOM 58 C LIG 1 11.721 -0.662 -1.365 0.00 0.00 +0.168 C BRANCH 58 59 ATOM 59 O LIG 1 12.129 0.375 -2.248 0.00 0.00 -0.394 OA ATOM 60 H LIG 1 12.246 -0.029 -3.127 0.00 0.00 +0.209 HD ENDBRANCH 58 59 ENDBRANCH 54 58 BRANCH 54 61 ATOM 61 C LIG 1 9.496 0.422 -1.024 0.00 0.00 +0.168 C BRANCH 61 62 ATOM 62 O LIG 1 8.095 0.331 -1.216 0.00 0.00 -0.394 OA ATOM 63 H LIG 1 7.696 1.143 -0.853 0.00 0.00 +0.209 HD ENDBRANCH 61 62 ENDBRANCH 54 61 ENDBRANCH 53 54 ENDBRANCH 50 53 ENDBRANCH 45 50 BRANCH 44 65 ATOM 64 C LIG 1 7.894 -1.656 3.437 0.00 0.00 +0.277 C ATOM 65 O LIG 1 8.184 -1.221 2.105 0.00 0.00 -0.493 OA ENDBRANCH 44 65 ENDBRANCH 42 48 ENDBRANCH 36 42 ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 20