REMARK Name = BDB024450 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.923 0.928 1.153 0.00 0.00 +0.172 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.625 -0.409 1.570 0.00 0.00 +0.241 C ATOM 3 N LIG 1 -2.489 -1.014 0.657 0.00 0.00 -0.270 N ATOM 4 C LIG 1 -2.346 -1.037 -0.760 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.487 -1.200 -1.571 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -3.350 -1.231 -2.969 0.00 0.00 +0.005 A ATOM 7 C LIG 1 -2.094 -1.126 -3.561 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.961 -1.020 -2.763 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -4.863 -1.401 -0.982 0.00 0.00 +0.038 C ATOM 10 C LIG 1 -4.922 -1.099 0.508 0.00 0.00 +0.024 C ATOM 11 C LIG 1 -1.087 -0.992 -1.372 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -3.686 -1.658 1.194 0.00 0.00 +0.114 C ATOM 13 O LIG 1 -1.520 -0.822 2.734 0.00 0.00 -0.273 OA ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 C LIG 1 -1.927 2.075 1.248 0.00 0.00 -0.022 A ATOM 15 C LIG 1 -2.486 2.465 2.476 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -3.427 3.494 2.537 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -3.825 4.146 1.372 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -3.283 3.769 0.145 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -2.341 2.741 0.082 0.00 0.00 +0.005 A ENDBRANCH 1 14 BRANCH 1 20 ATOM 20 N LIG 1 0.245 1.187 2.043 0.00 0.00 -0.302 NA ATOM 21 H LIG 1 -0.061 0.901 2.980 0.00 0.00 +0.123 HD BRANCH 20 22 ATOM 22 C LIG 1 1.416 0.376 1.691 0.00 0.00 +0.086 C BRANCH 22 23 ATOM 23 C LIG 1 2.226 0.997 0.543 0.00 0.00 +0.050 C BRANCH 23 27 ATOM 24 C LIG 1 5.693 -1.381 -0.382 0.00 0.00 +0.105 A ATOM 25 C LIG 1 5.748 -0.459 0.665 0.00 0.00 +0.029 A ATOM 26 C LIG 1 4.625 0.316 0.955 0.00 0.00 +0.005 A ATOM 27 C LIG 1 3.446 0.170 0.208 0.00 0.00 -0.046 A ATOM 28 C LIG 1 3.402 -0.774 -0.829 0.00 0.00 +0.005 A ATOM 29 C LIG 1 4.522 -1.551 -1.125 0.00 0.00 +0.029 A BRANCH 24 30 ATOM 30 S LIG 1 7.114 -2.372 -0.760 0.00 0.00 +0.056 S ATOM 31 O LIG 1 8.007 -2.350 0.375 0.00 0.00 -0.153 OA ATOM 32 O LIG 1 6.668 -3.598 -1.377 0.00 0.00 -0.153 OA BRANCH 30 33 ATOM 33 N LIG 1 7.865 -1.439 -1.945 0.00 0.00 -0.204 NA ATOM 34 H LIG 1 7.292 -0.658 -2.263 0.00 0.00 +0.144 HD ATOM 35 H LIG 1 8.771 -1.128 -1.591 0.00 0.00 +0.144 HD ENDBRANCH 30 33 ENDBRANCH 24 30 ENDBRANCH 23 27 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 1 20 TORSDOF 8