REMARK Name = BDB032855 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.741 0.048 -0.227 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -0.485 -0.520 0.029 0.00 0.00 +0.040 A ATOM 3 C LIG 1 0.683 0.263 0.027 0.00 0.00 +0.081 A ATOM 4 C LIG 1 0.565 1.640 -0.195 0.00 0.00 +0.144 A ATOM 5 C LIG 1 -0.677 2.214 -0.471 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -1.825 1.417 -0.485 0.00 0.00 +0.027 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -4.178 -0.503 -0.462 0.00 0.00 +0.217 C ATOM 8 N LIG 1 -2.853 -0.820 -0.204 0.00 0.00 -0.285 N ATOM 9 H LIG 1 -2.658 -1.786 0.031 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 -4.612 0.594 -0.789 0.00 0.00 -0.275 OA BRANCH 7 11 ATOM 11 C LIG 1 -5.078 -1.720 -0.300 0.00 0.00 +0.096 C BRANCH 11 13 ATOM 12 C LIG 1 -7.425 -2.629 -0.399 0.00 0.00 +0.004 C ATOM 13 C LIG 1 -6.546 -1.401 -0.569 0.00 0.00 +0.006 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 1 8 BRANCH 3 14 ATOM 14 C LIG 1 1.980 -0.439 0.271 0.00 0.00 +0.253 C ATOM 15 N LIG 1 3.086 0.161 -0.281 0.00 0.00 -0.261 N ATOM 16 H LIG 1 2.973 0.991 -0.847 0.00 0.00 +0.157 HD ATOM 17 O LIG 1 1.956 -1.494 0.894 0.00 0.00 -0.270 OA BRANCH 15 18 ATOM 18 C LIG 1 4.391 -0.243 -0.177 0.00 0.00 +0.167 A ATOM 19 S LIG 1 4.881 -1.616 0.708 0.00 0.00 -0.028 S ATOM 20 C LIG 1 6.490 -1.294 0.279 0.00 0.00 +0.185 A ATOM 21 C LIG 1 6.569 -0.165 -0.501 0.00 0.00 +0.153 A ATOM 22 N LIG 1 5.351 0.443 -0.760 0.00 0.00 -0.231 NA BRANCH 20 23 ATOM 23 N LIG 1 7.572 -2.121 0.704 0.00 0.00 +0.065 N ATOM 24 O LIG 1 7.317 -3.113 1.397 0.00 0.00 -0.126 OA ATOM 25 O LIG 1 8.702 -1.772 0.337 0.00 0.00 -0.126 OA ENDBRANCH 20 23 ENDBRANCH 15 18 ENDBRANCH 3 14 BRANCH 4 26 ATOM 26 O LIG 1 1.676 2.489 -0.190 0.00 0.00 -0.425 OA BRANCH 26 27 ATOM 27 C LIG 1 1.925 3.035 1.068 0.00 0.00 +0.309 C ATOM 28 O LIG 1 1.304 2.808 2.096 0.00 0.00 -0.251 OA ATOM 29 C LIG 1 3.114 3.944 0.975 0.00 0.00 +0.136 C ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 8