REMARK Name = BDB050287 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.184 4.280 -0.924 0.00 0.00 +0.403 C ATOM 2 N LIG 1 -4.020 3.556 -1.111 0.00 0.00 -0.262 N ATOM 3 C LIG 1 -2.777 4.232 -1.498 0.00 0.00 +0.153 C ATOM 4 C LIG 1 -1.608 3.307 -1.337 0.00 0.00 +0.013 A ATOM 5 S LIG 1 -0.019 3.810 -1.682 0.00 0.00 -0.076 S ATOM 6 C LIG 1 0.614 2.298 -1.232 0.00 0.00 +0.084 A ATOM 7 C LIG 1 -0.358 1.364 -0.928 0.00 0.00 +0.069 A ATOM 8 C LIG 1 -1.666 1.976 -0.966 0.00 0.00 -0.020 A ATOM 9 C LIG 1 -2.990 1.323 -0.700 0.00 0.00 +0.056 C ATOM 10 C LIG 1 -4.127 2.114 -1.365 0.00 0.00 +0.116 C ATOM 11 O LIG 1 -6.291 3.776 -0.777 0.00 0.00 -0.226 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.089 -0.060 -0.710 0.00 0.00 +0.251 C ATOM 13 N LIG 1 -0.559 -0.509 0.509 0.00 0.00 -0.281 N ATOM 14 H LIG 1 -0.856 0.215 1.151 0.00 0.00 +0.155 HD ATOM 15 O LIG 1 0.472 -0.725 -1.573 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -0.497 -1.818 1.022 0.00 0.00 +0.034 A ATOM 17 C LIG 1 -0.057 -2.923 0.291 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -0.028 -4.196 0.875 0.00 0.00 +0.017 A ATOM 19 C LIG 1 -0.442 -4.382 2.198 0.00 0.00 +0.059 A ATOM 20 C LIG 1 -0.889 -3.278 2.932 0.00 0.00 +0.017 A ATOM 21 C LIG 1 -0.916 -2.007 2.345 0.00 0.00 +0.024 A BRANCH 19 22 ATOM 22 C LIG 1 -0.386 -5.756 2.768 0.00 0.00 +0.339 C ATOM 23 O LIG 1 0.013 -6.729 2.148 0.00 0.00 -0.245 OA BRANCH 22 24 ATOM 24 O LIG 1 -0.838 -5.761 4.047 0.00 0.00 -0.464 OA ATOM 25 C LIG 1 -0.812 -7.049 4.664 0.00 0.00 +0.280 C ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 6 26 ATOM 26 N LIG 1 1.990 2.254 -1.265 0.00 0.00 -0.279 N ATOM 27 H LIG 1 2.461 3.034 -1.706 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 2.713 1.439 -0.410 0.00 0.00 +0.222 C ATOM 29 O LIG 1 2.243 0.872 0.573 0.00 0.00 -0.275 OA BRANCH 28 30 ATOM 30 C LIG 1 4.190 1.371 -0.772 0.00 0.00 +0.131 C BRANCH 30 31 ATOM 31 C LIG 1 4.798 -0.006 -0.637 0.00 0.00 -0.038 A ATOM 32 C LIG 1 4.157 -1.138 -1.161 0.00 0.00 +0.007 A ATOM 33 C LIG 1 4.738 -2.407 -1.053 0.00 0.00 +0.046 A ATOM 34 C LIG 1 5.976 -2.561 -0.432 0.00 0.00 +0.120 A ATOM 35 C LIG 1 6.629 -1.435 0.071 0.00 0.00 +0.046 A ATOM 36 C LIG 1 6.050 -0.167 -0.031 0.00 0.00 +0.007 A BRANCH 34 37 ATOM 37 O LIG 1 6.649 -3.739 -0.261 0.00 0.00 -0.495 OA ATOM 38 C LIG 1 5.975 -4.924 -0.665 0.00 0.00 +0.277 C ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 6 26 BRANCH 1 39 ATOM 39 O LIG 1 -4.965 5.624 -0.922 0.00 0.00 -0.451 OA BRANCH 39 41 ATOM 40 C LIG 1 -5.734 7.878 -0.749 0.00 0.00 +0.048 C ATOM 41 C LIG 1 -6.141 6.418 -0.725 0.00 0.00 +0.230 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 10