REMARK Name = BDB059892 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.844 1.124 0.436 0.00 0.00 +0.247 C ATOM 2 N LIG 1 2.642 0.418 0.343 0.00 0.00 -0.296 N ATOM 3 C LIG 1 1.545 0.853 1.213 0.00 0.00 +0.130 C ATOM 4 C LIG 1 0.681 1.915 0.501 0.00 0.00 +0.090 C ATOM 5 C LIG 1 0.189 1.394 -0.862 0.00 0.00 +0.025 C ATOM 6 C LIG 1 1.351 0.847 -1.702 0.00 0.00 +0.021 C ATOM 7 C LIG 1 2.182 -0.173 -0.917 0.00 0.00 +0.108 C ATOM 8 O LIG 1 3.991 2.113 1.152 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 7.284 -0.182 -1.773 0.00 0.00 +0.034 A ATOM 10 C LIG 1 6.498 -1.110 -1.086 0.00 0.00 +0.024 A ATOM 11 C LIG 1 5.374 -0.694 -0.362 0.00 0.00 +0.015 A ATOM 12 C LIG 1 5.011 0.656 -0.348 0.00 0.00 +0.037 A ATOM 13 C LIG 1 5.788 1.592 -1.032 0.00 0.00 +0.015 A ATOM 14 C LIG 1 6.908 1.169 -1.753 0.00 0.00 +0.024 A BRANCH 9 16 ATOM 15 C LIG 1 9.171 -1.639 -2.651 0.00 0.00 +0.241 C ATOM 16 N LIG 1 8.415 -0.509 -2.542 0.00 0.00 -0.282 N ATOM 17 H LIG 1 8.709 0.185 -3.220 0.00 0.00 +0.155 HD ATOM 18 O LIG 1 9.911 -1.789 -3.623 0.00 0.00 -0.271 OA BRANCH 15 20 ATOM 19 C LIG 1 9.421 -2.388 -0.317 0.00 0.00 +0.013 C ATOM 20 C LIG 1 9.167 -2.678 -1.600 0.00 0.00 +0.060 C ENDBRANCH 15 20 ENDBRANCH 9 16 ENDBRANCH 1 12 BRANCH 4 21 ATOM 21 N LIG 1 -0.414 2.428 1.321 0.00 0.00 -0.319 N ATOM 22 H LIG 1 -0.205 3.291 1.812 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -1.350 1.625 1.874 0.00 0.00 +0.159 A ATOM 24 S LIG 1 -2.386 2.252 3.107 0.00 0.00 -0.045 S ATOM 25 C LIG 1 -3.168 0.748 3.197 0.00 0.00 +0.085 A ATOM 26 C LIG 1 -2.596 -0.145 2.326 0.00 0.00 +0.136 A ATOM 27 N LIG 1 -1.554 0.363 1.573 0.00 0.00 -0.232 NA BRANCH 25 28 ATOM 28 S LIG 1 -4.526 0.365 4.310 0.00 0.00 +0.006 S ATOM 29 O LIG 1 -4.895 -1.239 4.096 0.00 0.00 -0.156 OA BRANCH 28 30 ATOM 30 C LIG 1 -5.832 1.388 3.572 0.00 0.00 +0.191 C BRANCH 30 31 ATOM 31 C LIG 1 -5.960 1.225 2.108 0.00 0.00 +0.207 A ATOM 32 O LIG 1 -6.520 0.064 1.655 0.00 0.00 -0.443 OA ATOM 33 C LIG 1 -6.466 0.169 0.290 0.00 0.00 +0.131 A ATOM 34 C LIG 1 -5.912 1.397 -0.001 0.00 0.00 +0.156 A ATOM 35 N LIG 1 -5.607 2.067 1.157 0.00 0.00 -0.221 NA BRANCH 33 36 ATOM 36 C LIG 1 -6.977 -0.996 -0.507 0.00 0.00 +0.022 C ATOM 37 C LIG 1 -8.468 -1.221 -0.198 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -6.821 -0.738 -2.017 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -6.182 -2.261 -0.140 0.00 0.00 +0.019 C ENDBRANCH 33 36 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 25 28 ENDBRANCH 21 23 ENDBRANCH 4 21 TORSDOF 9