REMARK Name = BDB021087 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.802 0.932 -0.539 0.00 0.00 -0.283 N ATOM 2 C LIG 1 0.557 0.493 -0.561 0.00 0.00 +0.038 A ATOM 3 C LIG 1 1.557 1.201 -1.261 0.00 0.00 -0.025 A ATOM 4 C LIG 1 2.889 0.738 -1.274 0.00 0.00 +0.014 A ATOM 5 C LIG 1 3.263 -0.450 -0.632 0.00 0.00 -0.017 A ATOM 6 C LIG 1 2.263 -1.171 0.027 0.00 0.00 +0.010 A ATOM 7 C LIG 1 1.248 2.485 -1.986 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -0.242 2.638 -2.225 0.00 0.00 +0.024 C ATOM 9 C LIG 1 0.940 -0.710 0.055 0.00 0.00 +0.024 A ATOM 10 C LIG 1 -0.979 2.340 -0.930 0.00 0.00 +0.113 C ENDROOT BRANCH 1 20 ATOM 11 C LIG 1 -7.192 -1.116 -2.455 0.00 0.00 +0.109 C ATOM 12 C LIG 1 -5.776 -0.604 -2.512 0.00 0.00 +0.213 C ATOM 13 N LIG 1 -5.125 -0.390 -1.302 0.00 0.00 -0.294 N ATOM 14 C LIG 1 -3.783 0.197 -1.391 0.00 0.00 +0.164 C ATOM 15 C LIG 1 -3.066 0.127 -0.095 0.00 0.00 +0.078 A ATOM 16 N LIG 1 -3.645 -0.329 1.060 0.00 0.00 -0.327 N ATOM 17 C LIG 1 -2.714 -0.289 2.056 0.00 0.00 +0.115 A ATOM 18 N LIG 1 -1.568 0.171 1.604 0.00 0.00 -0.217 NA ATOM 19 C LIG 1 -5.005 -0.808 1.136 0.00 0.00 +0.142 C ATOM 20 C LIG 1 -1.773 0.431 0.274 0.00 0.00 +0.149 A ATOM 21 C LIG 1 -5.827 -0.248 -0.020 0.00 0.00 +0.129 C ATOM 22 O LIG 1 -5.236 -0.401 -3.600 0.00 0.00 -0.276 OA BRANCH 17 23 ATOM 23 C LIG 1 -2.931 -0.741 3.527 0.00 0.00 +0.055 C ATOM 24 C LIG 1 -2.203 -0.010 4.625 0.00 0.00 +0.012 C ATOM 25 C LIG 1 -3.685 0.165 4.465 0.00 0.00 +0.012 C ENDBRANCH 17 23 ENDBRANCH 1 20 BRANCH 5 26 ATOM 26 C LIG 1 4.657 -0.922 -0.651 0.00 0.00 -0.016 A ATOM 27 C LIG 1 5.709 -0.080 -0.257 0.00 0.00 +0.037 A ATOM 28 C LIG 1 7.029 -0.543 -0.269 0.00 0.00 +0.106 A ATOM 29 C LIG 1 7.332 -1.838 -0.691 0.00 0.00 +0.028 A ATOM 30 C LIG 1 6.298 -2.683 -1.087 0.00 0.00 +0.002 A ATOM 31 C LIG 1 4.976 -2.229 -1.063 0.00 0.00 +0.008 A BRANCH 28 32 ATOM 32 S LIG 1 8.335 0.541 0.237 0.00 0.00 +0.056 S ATOM 33 O LIG 1 7.901 1.905 0.043 0.00 0.00 -0.153 OA ATOM 34 O LIG 1 9.582 0.041 -0.291 0.00 0.00 -0.153 OA BRANCH 32 35 ATOM 35 N LIG 1 8.346 0.296 1.904 0.00 0.00 -0.204 NA ATOM 36 H LIG 1 7.763 -0.487 2.197 0.00 0.00 +0.144 HD ATOM 37 H LIG 1 8.076 1.166 2.366 0.00 0.00 +0.144 HD ENDBRANCH 32 35 ENDBRANCH 28 32 ENDBRANCH 5 26 TORSDOF 5