REMARK Name = BDB045548 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.420 0.293 -0.132 0.00 0.00 +0.121 A ATOM 2 C LIG 1 1.653 -0.241 1.136 0.00 0.00 +0.046 A ATOM 3 C LIG 1 2.901 -0.775 1.463 0.00 0.00 +0.007 A ATOM 4 C LIG 1 3.941 -0.769 0.523 0.00 0.00 -0.042 A ATOM 5 C LIG 1 3.708 -0.208 -0.741 0.00 0.00 +0.007 A ATOM 6 C LIG 1 2.454 0.317 -1.069 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.165 0.802 -0.329 0.00 0.00 -0.489 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.306 0.792 -1.682 0.00 0.00 +0.272 C BRANCH 8 9 ATOM 9 C LIG 1 -1.797 1.118 -1.691 0.00 0.00 +0.303 C BRANCH 9 10 ATOM 10 O LIG 1 -2.517 0.047 -1.073 0.00 0.00 -0.390 OA BRANCH 10 13 ATOM 11 C LIG 1 -3.951 -1.527 0.470 0.00 0.00 +0.071 C ATOM 12 C LIG 1 -4.595 -0.495 -0.438 0.00 0.00 +0.102 C ATOM 13 N LIG 1 -3.893 0.294 -1.208 0.00 0.00 -0.088 NA BRANCH 12 14 ATOM 14 C LIG 1 -6.088 -0.378 -0.434 0.00 0.00 +0.088 A ATOM 15 N LIG 1 -6.766 -1.179 0.428 0.00 0.00 -0.254 NA ATOM 16 C LIG 1 -8.114 -1.066 0.439 0.00 0.00 +0.111 A ATOM 17 C LIG 1 -8.822 -0.184 -0.362 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -8.109 0.625 -1.241 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -6.719 0.530 -1.282 0.00 0.00 +0.030 A ENDBRANCH 12 14 ENDBRANCH 10 13 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 20 ATOM 20 C LIG 1 5.307 -1.313 0.877 0.00 0.00 +0.083 C BRANCH 20 21 ATOM 21 C LIG 1 6.216 -0.278 1.460 0.00 0.00 +0.058 A ATOM 22 C LIG 1 7.166 0.426 0.829 0.00 0.00 +0.204 A ATOM 23 N LIG 1 7.857 1.288 1.623 0.00 0.00 -0.287 N ATOM 24 H LIG 1 8.591 1.909 1.320 0.00 0.00 +0.172 HD ATOM 25 C LIG 1 7.482 1.311 2.945 0.00 0.00 +0.291 A ATOM 26 O LIG 1 7.956 2.021 3.815 0.00 0.00 -0.260 OA ATOM 27 S LIG 1 6.186 0.133 3.169 0.00 0.00 -0.028 S BRANCH 22 28 ATOM 28 O LIG 1 7.473 0.352 -0.493 0.00 0.00 -0.493 OA ATOM 29 H LIG 1 8.181 0.993 -0.663 0.00 0.00 +0.294 HD ENDBRANCH 22 28 ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 9