REMARK Name = BDB060183 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.322 -0.456 -0.173 0.00 0.00 -0.314 N ATOM 2 C LIG 1 0.296 0.439 -0.463 0.00 0.00 +0.036 A ATOM 3 C LIG 1 0.386 1.803 -0.692 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -0.773 2.529 -0.986 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -2.018 1.891 -1.046 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -2.115 0.523 -0.786 0.00 0.00 +0.057 A ATOM 7 C LIG 1 -0.956 -0.183 -0.495 0.00 0.00 -0.002 A ATOM 8 C LIG 1 -0.803 -1.630 -0.160 0.00 0.00 +0.058 C ATOM 9 C LIG 1 0.726 -1.800 -0.204 0.00 0.00 +0.111 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.748 -0.194 -0.471 0.00 0.00 +0.192 C BRANCH 10 13 ATOM 11 C LIG 1 4.071 1.634 -3.574 0.00 0.00 +0.120 A ATOM 12 C LIG 1 3.762 1.303 -2.253 0.00 0.00 +0.051 A ATOM 13 C LIG 1 3.022 0.143 -1.941 0.00 0.00 -0.015 A ATOM 14 C LIG 1 2.598 -0.674 -2.998 0.00 0.00 +0.006 A ATOM 15 C LIG 1 2.882 -0.333 -4.322 0.00 0.00 +0.004 A ATOM 16 C LIG 1 3.611 0.820 -4.607 0.00 0.00 +0.045 A BRANCH 11 18 ATOM 17 C LIG 1 5.642 3.300 -2.976 0.00 0.00 +0.277 C ATOM 18 O LIG 1 4.793 2.728 -3.967 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 10 13 BRANCH 10 19 ATOM 19 C LIG 1 3.668 -1.365 0.003 0.00 0.00 +0.257 C ATOM 20 N LIG 1 4.575 -1.169 1.070 0.00 0.00 -0.184 N ATOM 21 H LIG 1 5.186 -1.971 1.216 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 3.621 -2.495 -0.478 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 5.239 0.292 1.498 0.00 0.00 +0.078 S ATOM 24 O LIG 1 4.298 0.938 2.387 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 5.699 0.959 0.300 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 6.672 -0.143 2.442 0.00 0.00 +0.150 A ATOM 27 C LIG 1 7.607 -1.051 1.937 0.00 0.00 +0.147 A ATOM 28 C LIG 1 8.742 -1.356 2.696 0.00 0.00 +0.051 A ATOM 29 C LIG 1 8.964 -0.733 3.934 0.00 0.00 -0.047 A ATOM 30 C LIG 1 10.178 -1.080 4.746 0.00 0.00 +0.044 C ATOM 31 C LIG 1 8.016 0.171 4.427 0.00 0.00 +0.005 A ATOM 32 C LIG 1 6.873 0.468 3.685 0.00 0.00 +0.033 A BRANCH 27 33 ATOM 33 O LIG 1 7.337 -1.678 0.751 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 8.452 -1.750 -0.139 0.00 0.00 +0.277 C ENDBRANCH 27 33 ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 6 35 ATOM 35 N LIG 1 -3.365 -0.164 -0.857 0.00 0.00 -0.194 N BRANCH 35 36 ATOM 36 S LIG 1 -4.336 -0.240 0.519 0.00 0.00 +0.075 S ATOM 37 O LIG 1 -3.521 -0.488 1.687 0.00 0.00 -0.150 OA ATOM 38 O LIG 1 -5.437 -1.133 0.194 0.00 0.00 -0.150 OA BRANCH 36 39 ATOM 39 C LIG 1 -5.014 1.397 0.669 0.00 0.00 +0.109 A ATOM 40 C LIG 1 -6.257 1.692 0.108 0.00 0.00 +0.030 A ATOM 41 C LIG 1 -6.806 2.966 0.280 0.00 0.00 +0.025 A ATOM 42 C LIG 1 -6.127 3.949 1.014 0.00 0.00 +0.033 A ATOM 43 C LIG 1 -4.895 3.630 1.591 0.00 0.00 +0.025 A ATOM 44 C LIG 1 -4.343 2.354 1.432 0.00 0.00 +0.030 A BRANCH 42 45 ATOM 45 N LIG 1 -6.755 5.204 1.145 0.00 0.00 -0.286 N ATOM 46 H LIG 1 -7.670 5.289 0.721 0.00 0.00 +0.155 HD ATOM 47 C LIG 1 -6.245 6.341 1.746 0.00 0.00 +0.214 C ATOM 48 O LIG 1 -5.119 6.483 2.210 0.00 0.00 -0.276 OA ATOM 49 C LIG 1 -7.227 7.486 1.753 0.00 0.00 +0.109 C ENDBRANCH 42 45 ENDBRANCH 36 39 ENDBRANCH 35 36 BRANCH 35 50 ATOM 50 C LIG 1 -3.993 -0.299 -2.188 0.00 0.00 +0.228 C BRANCH 50 51 ATOM 51 C LIG 1 -3.913 -1.757 -2.624 0.00 0.00 +0.251 C ATOM 52 N LIG 1 -4.741 -2.640 -1.906 0.00 0.00 -0.184 N ATOM 53 H LIG 1 -5.269 -2.283 -1.102 0.00 0.00 +0.177 HD ATOM 54 O LIG 1 -3.174 -2.122 -3.529 0.00 0.00 -0.272 OA BRANCH 52 55 ATOM 55 S LIG 1 -4.501 -4.285 -1.910 0.00 0.00 +0.074 S ATOM 56 O LIG 1 -3.232 -4.560 -1.269 0.00 0.00 -0.150 OA ATOM 57 O LIG 1 -4.845 -4.813 -3.212 0.00 0.00 -0.150 OA BRANCH 55 58 ATOM 58 C LIG 1 -5.776 -4.798 -0.775 0.00 0.00 +0.109 A ATOM 59 C LIG 1 -7.011 -5.222 -1.274 0.00 0.00 +0.029 A ATOM 60 C LIG 1 -8.005 -5.630 -0.384 0.00 0.00 +0.002 A ATOM 61 C LIG 1 -7.758 -5.623 0.991 0.00 0.00 +0.000 A ATOM 62 C LIG 1 -6.519 -5.207 1.482 0.00 0.00 +0.002 A ATOM 63 C LIG 1 -5.520 -4.793 0.600 0.00 0.00 +0.029 A ENDBRANCH 55 58 ENDBRANCH 52 55 ENDBRANCH 50 51 ENDBRANCH 35 50 ENDBRANCH 6 35 TORSDOF 15