REMARK Name = BDB036656 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.458 -3.938 -1.155 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.593 -4.436 -0.282 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -3.970 -1.912 1.040 0.00 0.00 +0.142 A ATOM 4 C LIG 1 -4.277 -0.659 0.439 0.00 0.00 +0.078 A ATOM 5 C LIG 1 -3.563 -0.232 -0.690 0.00 0.00 +0.076 A ATOM 6 C LIG 1 -2.550 -1.070 -1.148 0.00 0.00 +0.171 A ATOM 7 C LIG 1 -2.211 -2.280 -0.575 0.00 0.00 +0.068 A ATOM 8 C LIG 1 -1.134 -2.745 -1.376 0.00 0.00 +0.188 A ATOM 9 N LIG 1 -0.849 -1.884 -2.356 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 -1.743 -0.836 -2.215 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 -2.937 -2.727 0.545 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 -4.585 -3.526 2.696 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -4.759 -2.235 2.124 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 -5.309 0.120 1.028 0.00 0.00 -0.297 N ATOM 15 H LIG 1 -5.817 -0.451 1.708 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 -5.522 1.456 0.962 0.00 0.00 +0.119 A ATOM 17 N LIG 1 -6.675 1.991 1.479 0.00 0.00 -0.264 N ATOM 18 H LIG 1 -7.447 1.495 1.905 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 -6.764 3.327 1.368 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 -5.619 3.660 0.771 0.00 0.00 +0.068 A ATOM 21 C LIG 1 -4.808 2.539 0.501 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 -5.274 5.141 0.448 0.00 0.00 +0.040 C ATOM 23 C LIG 1 -3.878 5.658 0.682 0.00 0.00 +0.010 C ATOM 24 C LIG 1 -4.390 5.491 -0.721 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 0.976 -4.356 -1.918 0.00 0.00 +0.081 S ATOM 26 O LIG 1 0.687 -4.463 -3.333 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 1.481 -5.504 -1.186 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 2.074 -3.010 -1.579 0.00 0.00 +0.191 A ATOM 29 C LIG 1 2.825 -2.404 -2.585 0.00 0.00 +0.151 A ATOM 30 C LIG 1 3.686 -1.339 -2.277 0.00 0.00 +0.059 A ATOM 31 C LIG 1 3.793 -0.824 -0.973 0.00 0.00 +0.026 A ATOM 32 C LIG 1 3.025 -1.451 0.025 0.00 0.00 +0.059 A ATOM 33 C LIG 1 2.205 -2.551 -0.263 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 4.684 0.311 -0.659 0.00 0.00 +0.162 A ATOM 35 N LIG 1 4.612 0.837 0.581 0.00 0.00 -0.213 NA ATOM 36 C LIG 1 5.416 1.873 0.888 0.00 0.00 +0.125 A ATOM 37 C LIG 1 6.321 2.352 -0.043 0.00 0.00 +0.063 A ATOM 38 C LIG 1 6.326 1.756 -1.283 0.00 0.00 +0.116 A ATOM 39 N LIG 1 5.513 0.745 -1.623 0.00 0.00 -0.236 NA BRANCH 36 40 ATOM 40 N LIG 1 5.355 2.438 2.180 0.00 0.00 -0.321 N ATOM 41 C LIG 1 4.409 1.757 3.068 0.00 0.00 +0.130 C ATOM 42 C LIG 1 5.250 3.899 2.192 0.00 0.00 +0.130 C ENDBRANCH 36 40 ENDBRANCH 31 34 BRANCH 29 43 ATOM 43 O LIG 1 2.848 -2.893 -3.862 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 2.151 -2.027 -4.761 0.00 0.00 +0.277 C ENDBRANCH 29 43 BRANCH 33 45 ATOM 45 O LIG 1 1.494 -3.130 0.759 0.00 0.00 -0.493 OA ATOM 46 C LIG 1 2.367 -3.827 1.655 0.00 0.00 +0.277 C ENDBRANCH 33 45 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11