REMARK Name = BDB031940 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.945 -0.214 -0.817 0.00 0.00 +0.154 A ATOM 2 C LIG 1 0.163 -1.114 -0.694 0.00 0.00 +0.041 A ATOM 3 C LIG 1 1.130 -0.622 -1.559 0.00 0.00 +0.068 A ATOM 4 C LIG 1 2.378 -1.228 -1.742 0.00 0.00 +0.031 A ATOM 5 C LIG 1 2.684 -2.384 -0.997 0.00 0.00 -0.041 A ATOM 6 C LIG 1 1.703 -2.897 -0.131 0.00 0.00 +0.005 A ATOM 7 N LIG 1 0.571 0.493 -2.114 0.00 0.00 -0.275 N ATOM 8 H LIG 1 0.983 1.116 -2.798 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 0.451 -2.282 0.036 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -0.660 0.774 -1.671 0.00 0.00 -0.157 NA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 4.020 -3.070 -1.164 0.00 0.00 +0.040 C ATOM 12 C LIG 1 5.327 -2.399 -0.794 0.00 0.00 +0.081 C ATOM 13 C LIG 1 5.481 -1.013 -0.233 0.00 0.00 -0.007 A ATOM 14 C LIG 1 6.637 -0.451 -0.793 0.00 0.00 +0.038 A ATOM 15 C LIG 1 7.084 0.819 -0.496 0.00 0.00 +0.027 A ATOM 16 C LIG 1 6.333 1.568 0.415 0.00 0.00 +0.047 A ATOM 17 C LIG 1 5.172 1.032 1.004 0.00 0.00 +0.120 A ATOM 18 N LIG 1 7.235 -1.374 -1.653 0.00 0.00 -0.284 N ATOM 19 H LIG 1 8.088 -1.229 -2.170 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 4.751 -0.266 0.680 0.00 0.00 +0.052 A ATOM 21 C LIG 1 6.528 -2.562 -1.698 0.00 0.00 +0.228 C ATOM 22 O LIG 1 6.799 -3.564 -2.338 0.00 0.00 -0.274 OA ATOM 23 C LIG 1 4.813 -3.535 0.042 0.00 0.00 +0.031 C BRANCH 17 24 ATOM 24 O LIG 1 4.370 1.673 1.910 0.00 0.00 -0.495 OA ATOM 25 C LIG 1 4.709 3.014 2.241 0.00 0.00 +0.277 C ENDBRANCH 17 24 ENDBRANCH 5 11 BRANCH 1 26 ATOM 26 N LIG 1 -2.079 -0.384 -0.101 0.00 0.00 -0.280 N ATOM 27 H LIG 1 -2.155 -1.185 0.513 0.00 0.00 +0.155 HD BRANCH 26 29 ATOM 28 C LIG 1 -4.309 -0.008 0.755 0.00 0.00 +0.162 A ATOM 29 C LIG 1 -3.362 0.188 -0.279 0.00 0.00 +0.166 A ATOM 30 N LIG 1 -3.655 0.924 -1.378 0.00 0.00 -0.235 NA ATOM 31 C LIG 1 -4.882 1.479 -1.476 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -5.840 1.354 -0.493 0.00 0.00 +0.127 A ATOM 33 C LIG 1 -5.566 0.583 0.634 0.00 0.00 +0.079 A BRANCH 32 34 ATOM 34 S LIG 1 -7.407 2.119 -0.705 0.00 0.00 +0.060 S ATOM 35 O LIG 1 -7.574 2.446 -2.102 0.00 0.00 -0.153 OA ATOM 36 O LIG 1 -8.380 1.327 0.015 0.00 0.00 -0.153 OA BRANCH 34 37 ATOM 37 N LIG 1 -7.238 3.542 0.152 0.00 0.00 -0.193 NA ATOM 38 H LIG 1 -7.641 3.553 1.087 0.00 0.00 +0.148 HD ATOM 39 C LIG 1 -6.254 4.539 -0.232 0.00 0.00 +0.127 C ENDBRANCH 34 37 ENDBRANCH 32 34 BRANCH 28 40 ATOM 40 O LIG 1 -3.904 -0.807 1.796 0.00 0.00 -0.489 OA BRANCH 40 42 ATOM 41 C LIG 1 -5.700 -2.078 2.811 0.00 0.00 +0.048 C ATOM 42 C LIG 1 -4.733 -0.916 2.952 0.00 0.00 +0.226 C ENDBRANCH 40 42 ENDBRANCH 28 40 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 8