REMARK Name = BDB057311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.629 -1.255 1.317 0.00 0.00 +0.120 A ATOM 2 N LIG 1 -0.518 -1.932 2.473 0.00 0.00 -0.239 NA ATOM 3 C LIG 1 0.506 -1.604 3.298 0.00 0.00 +0.133 A ATOM 4 C LIG 1 1.443 -0.619 3.029 0.00 0.00 +0.068 A ATOM 5 CL LIG 1 2.654 -0.286 4.210 0.00 0.00 -0.081 Cl ATOM 6 C LIG 1 1.324 0.071 1.822 0.00 0.00 +0.024 A ATOM 7 C LIG 1 0.273 -0.263 0.955 0.00 0.00 +0.055 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 2.265 1.104 1.425 0.00 0.00 +0.082 A ATOM 9 N LIG 1 3.620 0.852 1.355 0.00 0.00 -0.225 NA ATOM 10 C LIG 1 4.271 1.931 0.991 0.00 0.00 +0.159 A ATOM 11 S LIG 1 3.277 3.301 0.671 0.00 0.00 -0.060 S ATOM 12 C LIG 1 1.888 2.386 1.080 0.00 0.00 +0.077 A BRANCH 10 13 ATOM 13 N LIG 1 5.613 2.017 0.847 0.00 0.00 -0.322 N ATOM 14 H LIG 1 5.991 2.957 0.776 0.00 0.00 +0.148 HD BRANCH 13 15 ATOM 15 C LIG 1 6.468 1.058 1.545 0.00 0.00 +0.125 C BRANCH 15 16 ATOM 16 C LIG 1 7.234 0.118 0.580 0.00 0.00 +0.077 C ATOM 17 C LIG 1 8.040 0.920 -0.461 0.00 0.00 +0.051 C ATOM 18 C LIG 1 8.793 0.008 -1.432 0.00 0.00 +0.161 C ATOM 19 O LIG 1 8.221 -1.294 -1.527 0.00 0.00 -0.380 OA ATOM 20 C LIG 1 6.801 -1.274 -1.520 0.00 0.00 +0.161 C ATOM 21 C LIG 1 6.279 -0.857 -0.147 0.00 0.00 +0.051 C BRANCH 16 22 ATOM 22 C LIG 1 8.181 -0.656 1.427 0.00 0.00 +0.071 C ATOM 23 N LIG 1 8.928 -1.217 2.116 0.00 0.00 -0.196 NA ENDBRANCH 16 22 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 13 ENDBRANCH 6 8 BRANCH 1 24 ATOM 24 N LIG 1 -1.687 -1.641 0.505 0.00 0.00 -0.326 N ATOM 25 H LIG 1 -2.158 -2.382 1.027 0.00 0.00 +0.148 HD BRANCH 24 29 ATOM 26 C LIG 1 -5.428 0.312 -0.338 0.00 0.00 +0.054 C ATOM 27 C LIG 1 -4.518 0.920 0.743 0.00 0.00 +0.020 C ATOM 28 C LIG 1 -3.462 -0.074 1.222 0.00 0.00 +0.024 C ATOM 29 C LIG 1 -2.615 -0.602 0.056 0.00 0.00 +0.072 C ATOM 30 C LIG 1 -3.520 -1.209 -1.026 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -4.582 -0.221 -1.505 0.00 0.00 +0.020 C BRANCH 26 32 ATOM 32 N LIG 1 -6.378 1.349 -0.750 0.00 0.00 -0.311 NA ATOM 33 H LIG 1 -5.880 2.118 -1.199 0.00 0.00 +0.122 HD BRANCH 32 34 ATOM 34 C LIG 1 -7.457 0.902 -1.638 0.00 0.00 +0.109 C BRANCH 34 35 ATOM 35 C LIG 1 -8.434 -0.112 -1.019 0.00 0.00 +0.174 C BRANCH 35 37 ATOM 36 C LIG 1 -9.282 -1.302 -2.896 0.00 0.00 +0.194 C ATOM 37 O LIG 1 -9.553 -0.348 -1.879 0.00 0.00 -0.382 OA ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 26 32 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 11