REMARK Name = BDB030232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.437 -1.533 -0.440 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.680 -1.905 -1.374 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 2.714 -0.611 -0.709 0.00 0.00 +0.262 C ATOM 4 N LIG 1 1.563 -0.621 0.059 0.00 0.00 -0.228 N ATOM 5 H LIG 1 1.615 -0.511 1.076 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 2.728 -1.073 -1.849 0.00 0.00 -0.269 OA BRANCH 3 11 ATOM 7 C LIG 1 5.162 1.592 3.109 0.00 0.00 +0.047 C ATOM 8 C LIG 1 5.155 1.019 1.724 0.00 0.00 -0.014 A ATOM 9 C LIG 1 3.979 0.484 1.189 0.00 0.00 +0.138 A ATOM 10 F LIG 1 2.877 0.471 1.956 0.00 0.00 -0.204 F ATOM 11 C LIG 1 3.943 -0.029 -0.108 0.00 0.00 +0.074 A ATOM 12 C LIG 1 5.112 0.003 -0.885 0.00 0.00 +0.024 A ATOM 13 C LIG 1 6.309 0.546 -0.385 0.00 0.00 -0.017 A ATOM 14 C LIG 1 6.307 1.056 0.926 0.00 0.00 +0.014 A BRANCH 13 15 ATOM 15 C LIG 1 7.528 0.582 -1.210 0.00 0.00 -0.018 A ATOM 16 C LIG 1 7.513 1.136 -2.502 0.00 0.00 +0.008 A ATOM 17 C LIG 1 8.670 1.172 -3.285 0.00 0.00 +0.001 A ATOM 18 C LIG 1 9.863 0.653 -2.790 0.00 0.00 +0.000 A ATOM 19 C LIG 1 9.900 0.098 -1.514 0.00 0.00 +0.001 A ATOM 20 C LIG 1 8.743 0.064 -0.731 0.00 0.00 +0.008 A ENDBRANCH 13 15 ENDBRANCH 3 11 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 0.091 -2.828 0.614 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.725 -3.999 0.051 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.394 -2.383 1.958 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -1.679 -2.994 0.409 0.00 0.00 +0.191 C BRANCH 24 25 ATOM 25 C LIG 1 -2.482 -1.722 0.701 0.00 0.00 +0.029 C ATOM 26 C LIG 1 -3.922 -1.890 0.200 0.00 0.00 +0.116 C ATOM 27 N LIG 1 -4.693 -0.667 0.379 0.00 0.00 -0.267 N ATOM 28 C LIG 1 -5.644 -0.317 -0.567 0.00 0.00 +0.403 C ATOM 29 O LIG 1 -5.923 -1.014 -1.533 0.00 0.00 -0.226 OA ATOM 30 C LIG 1 -4.404 0.165 1.544 0.00 0.00 +0.111 C ATOM 31 C LIG 1 -3.744 -0.636 2.658 0.00 0.00 +0.019 C ATOM 32 C LIG 1 -2.465 -1.334 2.192 0.00 0.00 +0.008 C BRANCH 28 33 ATOM 33 O LIG 1 -6.213 0.885 -0.294 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 -7.232 1.445 -1.161 0.00 0.00 +0.107 C ATOM 35 C LIG 1 -7.603 2.785 -0.507 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -6.680 1.723 -2.563 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -8.482 0.559 -1.200 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8