REMARK Name = BDB059147 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.267 -2.410 -0.242 0.00 0.00 +0.040 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 4.551 -1.849 0.184 0.00 0.00 -0.044 A ATOM 3 C LIG 1 3.710 -1.881 1.307 0.00 0.00 +0.004 A ATOM 4 C LIG 1 2.331 -2.059 1.173 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.760 -2.242 -0.089 0.00 0.00 -0.047 A ATOM 6 C LIG 1 2.598 -2.264 -1.209 0.00 0.00 +0.004 A ATOM 7 C LIG 1 3.977 -2.079 -1.073 0.00 0.00 +0.004 A BRANCH 2 8 ATOM 8 C LIG 1 6.047 -1.655 0.357 0.00 0.00 +0.082 C BRANCH 8 14 ATOM 9 C LIG 1 10.539 0.491 0.112 0.00 0.00 +0.134 C ATOM 10 N LIG 1 9.093 0.593 0.018 0.00 0.00 -0.277 N ATOM 11 C LIG 1 8.464 1.789 -0.583 0.00 0.00 +0.193 C ATOM 12 C LIG 1 7.160 2.075 0.217 0.00 0.00 +0.254 C ATOM 13 N LIG 1 6.389 0.935 0.502 0.00 0.00 -0.279 N ATOM 14 C LIG 1 6.769 -0.357 -0.139 0.00 0.00 +0.174 C ATOM 15 S LIG 1 6.654 -0.165 -1.994 0.00 0.00 -0.054 S ATOM 16 C LIG 1 5.098 1.117 1.131 0.00 0.00 +0.134 C ATOM 17 O LIG 1 6.813 3.215 0.529 0.00 0.00 -0.272 OA ATOM 18 S LIG 1 7.957 1.399 -2.321 0.00 0.00 -0.053 S ATOM 19 C LIG 1 8.309 -0.562 0.160 0.00 0.00 +0.252 C ATOM 20 O LIG 1 8.802 -1.661 0.414 0.00 0.00 -0.272 OA BRANCH 11 21 ATOM 21 C LIG 1 9.329 3.074 -0.617 0.00 0.00 +0.203 C BRANCH 21 22 ATOM 22 O LIG 1 9.709 3.527 0.690 0.00 0.00 -0.391 OA ATOM 23 H LIG 1 8.898 3.885 1.107 0.00 0.00 +0.210 HD ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 8 14 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 24 ATOM 24 C LIG 1 -0.382 -1.161 -0.847 0.00 0.00 +0.040 C BRANCH 24 25 ATOM 25 C LIG 1 -1.888 -1.245 -0.910 0.00 0.00 -0.047 A ATOM 26 C LIG 1 -2.524 -2.216 -1.686 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -3.918 -2.259 -1.766 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -4.718 -1.331 -1.077 0.00 0.00 -0.044 A ATOM 29 C LIG 1 -4.075 -0.361 -0.301 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -2.678 -0.319 -0.218 0.00 0.00 +0.004 A BRANCH 28 31 ATOM 31 C LIG 1 -6.226 -1.441 -1.247 0.00 0.00 +0.082 C BRANCH 31 32 ATOM 32 C LIG 1 -7.178 -0.509 -0.453 0.00 0.00 +0.174 C ATOM 33 C LIG 1 -6.999 0.982 -0.912 0.00 0.00 +0.252 C ATOM 34 O LIG 1 -6.473 1.307 -1.976 0.00 0.00 -0.272 OA ATOM 35 N LIG 1 -7.603 1.919 -0.056 0.00 0.00 -0.277 N ATOM 36 C LIG 1 -7.617 3.314 -0.460 0.00 0.00 +0.134 C ATOM 37 C LIG 1 -8.594 1.408 0.920 0.00 0.00 +0.193 C ATOM 38 C LIG 1 -7.902 0.297 1.772 0.00 0.00 +0.254 C ATOM 39 O LIG 1 -8.123 0.142 2.972 0.00 0.00 -0.272 OA ATOM 40 S LIG 1 -9.982 0.570 -0.006 0.00 0.00 -0.053 S ATOM 41 N LIG 1 -7.098 -0.591 1.031 0.00 0.00 -0.279 N ATOM 42 C LIG 1 -6.702 -1.832 1.678 0.00 0.00 +0.134 C ATOM 43 S LIG 1 -8.941 -0.951 -0.944 0.00 0.00 -0.054 S BRANCH 37 44 ATOM 44 C LIG 1 -9.209 2.456 1.883 0.00 0.00 +0.203 C BRANCH 44 45 ATOM 45 O LIG 1 -9.988 3.461 1.225 0.00 0.00 -0.391 OA ATOM 46 H LIG 1 -10.710 3.006 0.753 0.00 0.00 +0.210 HD ENDBRANCH 44 45 ENDBRANCH 37 44 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11