REMARK Name = BDB037129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.928 1.489 0.682 0.00 0.00 -0.181 N ATOM 2 H LIG 1 0.160 2.048 0.324 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 0.634 0.313 1.391 0.00 0.00 +0.263 C ATOM 4 O LIG 1 1.362 -0.213 2.217 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.687 -0.292 1.069 0.00 0.00 +0.042 A ATOM 6 C LIG 1 -1.321 -1.057 2.061 0.00 0.00 +0.059 A ATOM 7 C LIG 1 -2.573 -1.634 1.823 0.00 0.00 +0.126 A ATOM 8 C LIG 1 -3.196 -1.451 0.575 0.00 0.00 +0.016 A ATOM 9 C LIG 1 -2.546 -0.692 -0.417 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -1.302 -0.114 -0.173 0.00 0.00 +0.013 A BRANCH 7 11 ATOM 11 O LIG 1 -3.270 -2.381 2.736 0.00 0.00 -0.495 OA ATOM 12 C LIG 1 -2.628 -2.677 3.973 0.00 0.00 +0.277 C ENDBRANCH 7 11 BRANCH 8 13 ATOM 13 C LIG 1 -4.549 -2.055 0.269 0.00 0.00 +0.182 C BRANCH 13 14 ATOM 14 N LIG 1 -5.572 -1.026 0.135 0.00 0.00 -0.267 N ATOM 15 N LIG 1 -6.025 -0.676 -1.089 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 -6.939 0.261 -0.831 0.00 0.00 +0.134 A ATOM 17 C LIG 1 -7.073 0.515 0.546 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -6.183 -0.341 1.149 0.00 0.00 +0.108 A ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 S LIG 1 2.296 2.419 0.869 0.00 0.00 +0.078 S ATOM 20 O LIG 1 1.807 3.778 0.720 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 3.070 2.040 2.027 0.00 0.00 -0.150 OA BRANCH 19 25 ATOM 22 C LIG 1 4.759 1.589 -2.905 0.00 0.00 +0.124 A ATOM 23 C LIG 1 4.302 0.522 -2.132 0.00 0.00 +0.093 A ATOM 24 C LIG 1 3.573 0.757 -0.956 0.00 0.00 +0.150 A ATOM 25 C LIG 1 3.265 2.063 -0.574 0.00 0.00 +0.150 A ATOM 26 C LIG 1 3.726 3.138 -1.347 0.00 0.00 +0.036 A ATOM 27 C LIG 1 4.472 2.896 -2.502 0.00 0.00 +0.048 A BRANCH 22 29 ATOM 28 C LIG 1 5.802 0.186 -4.517 0.00 0.00 +0.277 C ATOM 29 O LIG 1 5.476 1.495 -4.065 0.00 0.00 -0.495 OA ENDBRANCH 22 29 BRANCH 24 30 ATOM 30 O LIG 1 3.104 -0.329 -0.270 0.00 0.00 -0.493 OA ATOM 31 C LIG 1 4.120 -0.872 0.578 0.00 0.00 +0.277 C ENDBRANCH 24 30 ENDBRANCH 19 25 ENDBRANCH 1 19 TORSDOF 8