REMARK Name = BDB033958 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.961 -1.604 -1.600 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.183 -0.737 -0.878 0.00 0.00 -0.309 N ATOM 3 H LIG 1 1.632 0.080 -0.465 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.516 -2.627 -2.114 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 3.458 -1.227 -1.711 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 5.473 -2.464 -2.453 0.00 0.00 +0.213 C ATOM 7 N LIG 1 4.109 -2.319 -2.445 0.00 0.00 -0.304 N ATOM 8 H LIG 1 3.519 -3.112 -2.686 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 6.228 -1.607 -2.013 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 7.451 -3.891 -3.100 0.00 0.00 +0.013 C ATOM 11 C LIG 1 5.934 -3.769 -3.070 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 3.657 0.135 -2.396 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 3.703 1.244 -1.379 0.00 0.00 +0.082 A ATOM 14 S LIG 1 4.994 2.374 -1.371 0.00 0.00 -0.072 S ATOM 15 C LIG 1 4.324 3.138 0.023 0.00 0.00 +0.041 A ATOM 16 C LIG 1 3.138 2.486 0.372 0.00 0.00 +0.079 A ATOM 17 C LIG 1 2.419 2.943 1.495 0.00 0.00 +0.030 A ATOM 18 C LIG 1 2.907 4.027 2.237 0.00 0.00 +0.022 A ATOM 19 C LIG 1 4.093 4.653 1.867 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 4.683 5.968 2.798 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 4.821 4.229 0.755 0.00 0.00 +0.037 A ATOM 22 N LIG 1 2.786 1.417 -0.442 0.00 0.00 -0.244 NA ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 2 23 ATOM 23 C LIG 1 -0.194 -1.026 -0.480 0.00 0.00 +0.094 C BRANCH 23 24 ATOM 24 C LIG 1 -0.290 -1.196 1.050 0.00 0.00 +0.059 C BRANCH 24 25 ATOM 25 C LIG 1 0.623 -2.276 1.597 0.00 0.00 -0.046 A ATOM 26 C LIG 1 1.722 -1.941 2.400 0.00 0.00 +0.004 A ATOM 27 C LIG 1 2.585 -2.931 2.873 0.00 0.00 +0.000 A ATOM 28 C LIG 1 2.358 -4.265 2.550 0.00 0.00 +0.000 A ATOM 29 C LIG 1 1.263 -4.612 1.762 0.00 0.00 +0.000 A ATOM 30 C LIG 1 0.398 -3.623 1.289 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 C LIG 1 -1.121 0.094 -0.993 0.00 0.00 +0.126 C BRANCH 31 32 ATOM 32 N LIG 1 -2.532 -0.244 -0.898 0.00 0.00 -0.313 N ATOM 33 H LIG 1 -2.910 -0.877 -1.586 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -3.341 0.232 0.113 0.00 0.00 +0.217 C ATOM 35 O LIG 1 -2.894 0.923 1.027 0.00 0.00 -0.275 OA BRANCH 34 36 ATOM 36 C LIG 1 -4.791 -0.257 0.062 0.00 0.00 +0.086 C ATOM 37 C LIG 1 -5.398 -0.246 -1.344 0.00 0.00 +0.018 C BRANCH 36 38 ATOM 38 C LIG 1 -5.701 0.469 1.083 0.00 0.00 +0.097 C BRANCH 38 39 ATOM 39 N LIG 1 -6.303 1.727 0.607 0.00 0.00 -0.297 NA ATOM 40 C LIG 1 -5.322 2.831 0.539 0.00 0.00 +0.112 C ATOM 41 C LIG 1 -6.025 4.190 0.399 0.00 0.00 +0.175 C ATOM 42 O LIG 1 -6.844 4.526 1.528 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 -7.269 3.382 2.275 0.00 0.00 +0.175 C ATOM 44 C LIG 1 -7.484 2.132 1.404 0.00 0.00 +0.112 C ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 31 32 ENDBRANCH 23 31 ENDBRANCH 2 23 TORSDOF 13