REMARK Name = BDB061588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.150 -1.781 0.132 0.00 0.00 +0.094 A ATOM 2 C LIG 1 1.183 -2.117 -0.033 0.00 0.00 +0.110 A ATOM 3 C LIG 1 1.978 -1.129 -0.585 0.00 0.00 +0.127 A ATOM 4 N LIG 1 1.504 0.079 -0.966 0.00 0.00 -0.214 NA ATOM 5 C LIG 1 0.206 0.319 -0.755 0.00 0.00 +0.190 A ATOM 6 N LIG 1 -0.639 -0.565 -0.215 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -2.893 -3.076 2.411 0.00 0.00 +0.166 A ATOM 8 C LIG 1 -3.173 -4.315 1.815 0.00 0.00 +0.204 A ATOM 9 C LIG 1 -2.441 -4.745 0.703 0.00 0.00 +0.166 A ATOM 10 C LIG 1 -1.470 -3.918 0.136 0.00 0.00 +0.059 A ATOM 11 C LIG 1 -1.171 -2.673 0.710 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -1.899 -2.265 1.849 0.00 0.00 +0.059 A BRANCH 7 14 ATOM 13 C LIG 1 -3.331 -1.539 4.187 0.00 0.00 +0.277 C ATOM 14 O LIG 1 -3.650 -2.745 3.506 0.00 0.00 -0.491 OA ENDBRANCH 7 14 BRANCH 8 15 ATOM 15 O LIG 1 -4.141 -5.125 2.361 0.00 0.00 -0.488 OA ATOM 16 C LIG 1 -5.383 -4.916 1.691 0.00 0.00 +0.277 C ENDBRANCH 8 15 BRANCH 9 17 ATOM 17 O LIG 1 -2.687 -5.938 0.072 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -2.182 -7.028 0.848 0.00 0.00 +0.277 C ENDBRANCH 9 17 ENDBRANCH 1 11 BRANCH 2 19 ATOM 19 C LIG 1 1.705 -3.382 0.368 0.00 0.00 +0.104 C ATOM 20 N LIG 1 2.124 -4.421 0.673 0.00 0.00 -0.191 NA ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 S LIG 1 3.737 -1.328 -0.843 0.00 0.00 -0.027 S BRANCH 21 22 ATOM 22 C LIG 1 4.242 -0.560 0.619 0.00 0.00 +0.215 A ATOM 23 N LIG 1 5.308 0.284 0.721 0.00 0.00 -0.219 N ATOM 24 N LIG 1 5.399 0.733 1.988 0.00 0.00 -0.043 NA ATOM 25 N LIG 1 4.405 0.141 2.640 0.00 0.00 -0.022 NA ATOM 26 N LIG 1 3.675 -0.664 1.799 0.00 0.00 -0.101 NA BRANCH 23 27 ATOM 27 C LIG 1 6.249 0.737 -0.277 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 C LIG 1 5.759 2.010 -0.977 0.00 0.00 +0.107 C BRANCH 28 29 ATOM 29 N LIG 1 6.620 2.413 -2.108 0.00 0.00 -0.307 NA ATOM 30 C LIG 1 5.946 3.445 -2.905 0.00 0.00 +0.104 C ATOM 31 C LIG 1 7.921 2.919 -1.655 0.00 0.00 +0.104 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 5 32 ATOM 32 S LIG 1 -0.402 1.906 -1.250 0.00 0.00 -0.081 S BRANCH 32 33 ATOM 33 C LIG 1 -2.043 1.871 -0.467 0.00 0.00 +0.112 C BRANCH 33 34 ATOM 34 C LIG 1 -2.777 3.174 -0.664 0.00 0.00 -0.037 A ATOM 35 C LIG 1 -3.683 3.330 -1.727 0.00 0.00 +0.007 A ATOM 36 C LIG 1 -4.373 4.536 -1.914 0.00 0.00 -0.050 A ATOM 37 C LIG 1 -5.317 4.695 -3.069 0.00 0.00 +0.044 C ATOM 38 C LIG 1 -4.128 5.602 -1.042 0.00 0.00 +0.003 A ATOM 39 C LIG 1 -3.224 5.461 0.012 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -2.551 4.253 0.199 0.00 0.00 +0.004 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 13