REMARK Name = BDB014674 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.224 -2.849 3.292 0.00 0.00 +0.324 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.005 -2.375 2.063 0.00 0.00 +0.251 C ATOM 3 N LIG 1 -0.453 -1.289 1.416 0.00 0.00 -0.310 N ATOM 4 H LIG 1 0.518 -1.042 1.633 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.063 -2.895 1.721 0.00 0.00 -0.272 OA BRANCH 3 6 ATOM 6 C LIG 1 -1.033 -0.753 0.194 0.00 0.00 +0.136 C BRANCH 6 7 ATOM 7 C LIG 1 -2.241 0.157 0.482 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 O LIG 1 -1.792 1.226 1.333 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 -1.323 0.789 2.068 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -2.800 0.738 -0.839 0.00 0.00 +0.117 C BRANCH 10 11 ATOM 11 N LIG 1 -4.171 1.296 -0.765 0.00 0.00 -0.295 NA ATOM 12 C LIG 1 -4.275 2.374 0.239 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -5.585 3.140 0.195 0.00 0.00 -0.030 A ATOM 14 C LIG 1 -6.419 3.093 -0.935 0.00 0.00 -0.042 A ATOM 15 C LIG 1 -7.608 3.834 -0.957 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -7.957 4.639 0.126 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -7.126 4.704 1.240 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.062 2.193 -2.088 0.00 0.00 +0.051 C ATOM 19 C LIG 1 -5.944 3.962 1.274 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -4.578 1.808 -2.084 0.00 0.00 +0.089 C ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 O LIG 1 1.188 -2.898 3.139 0.00 0.00 -0.481 OA BRANCH 21 23 ATOM 22 C LIG 1 2.840 -3.401 1.508 0.00 0.00 +0.147 A ATOM 23 C LIG 1 1.691 -3.779 2.222 0.00 0.00 +0.147 A ATOM 24 C LIG 1 1.152 -5.054 2.019 0.00 0.00 +0.047 A ATOM 25 C LIG 1 1.738 -5.931 1.104 0.00 0.00 +0.004 A ATOM 26 C LIG 1 2.873 -5.549 0.394 0.00 0.00 +0.002 A ATOM 27 C LIG 1 3.427 -4.285 0.594 0.00 0.00 +0.032 A BRANCH 22 28 ATOM 28 S LIG 1 3.462 -1.747 1.730 0.00 0.00 +0.064 S ATOM 29 O LIG 1 4.256 -1.743 2.940 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 2.331 -0.852 1.552 0.00 0.00 -0.153 OA BRANCH 28 31 ATOM 31 N LIG 1 4.506 -1.445 0.432 0.00 0.00 -0.179 NA ATOM 32 C LIG 1 5.910 -1.858 0.545 0.00 0.00 +0.131 C BRANCH 31 33 ATOM 33 C LIG 1 3.946 -1.266 -0.921 0.00 0.00 +0.114 C BRANCH 33 37 ATOM 34 C LIG 1 4.434 3.190 -1.687 0.00 0.00 +0.104 C ATOM 35 N LIG 1 4.981 2.012 -2.365 0.00 0.00 -0.305 NA ATOM 36 C LIG 1 5.208 0.901 -1.427 0.00 0.00 +0.089 C ATOM 37 C LIG 1 3.854 0.217 -1.272 0.00 0.00 +0.020 C ATOM 38 C LIG 1 3.160 0.461 -2.615 0.00 0.00 +0.021 C ATOM 39 C LIG 1 4.034 1.474 -3.349 0.00 0.00 +0.084 C ENDBRANCH 33 37 ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 22 28 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 12