REMARK Name = BDB014668 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.821 0.210 1.665 0.00 0.00 -0.482 OA ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 -5.107 -1.208 0.803 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -4.054 -0.266 0.861 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -2.881 -0.656 1.552 0.00 0.00 +0.126 A ATOM 5 C LIG 1 -2.772 -1.890 2.199 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.816 -2.798 2.126 0.00 0.00 +0.005 A ATOM 7 C LIG 1 -4.969 -2.462 1.422 0.00 0.00 +0.025 A BRANCH 3 8 ATOM 8 C LIG 1 -4.098 1.130 0.237 0.00 0.00 +0.038 C ATOM 9 C LIG 1 -5.246 2.021 0.756 0.00 0.00 +0.089 C ATOM 10 N LIG 1 -5.221 3.357 0.143 0.00 0.00 -0.315 NA ATOM 11 H LIG 1 -6.014 3.894 0.496 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 -5.296 3.280 -1.314 0.00 0.00 +0.081 C ATOM 13 C LIG 1 -4.109 2.504 -1.883 0.00 0.00 +0.016 C ATOM 14 C LIG 1 -4.032 1.093 -1.301 0.00 0.00 +0.011 C ENDBRANCH 3 8 BRANCH 2 15 ATOM 15 N LIG 1 -6.316 -0.959 0.073 0.00 0.00 -0.220 N ATOM 16 H LIG 1 -6.310 -0.182 -0.584 0.00 0.00 +0.173 HD BRANCH 15 18 ATOM 17 C LIG 1 -8.523 -2.471 0.211 0.00 0.00 +0.218 C ATOM 18 S LIG 1 -7.803 -0.987 0.879 0.00 0.00 +0.040 S ATOM 19 O LIG 1 -7.615 -1.157 2.301 0.00 0.00 -0.155 OA ATOM 20 O LIG 1 -8.551 0.130 0.341 0.00 0.00 -0.155 OA ENDBRANCH 15 18 ENDBRANCH 2 15 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 C LIG 1 -0.796 -0.097 0.724 0.00 0.00 +0.324 C BRANCH 21 22 ATOM 22 C LIG 1 0.427 -0.797 1.330 0.00 0.00 +0.251 C ATOM 23 N LIG 1 1.413 -1.073 0.402 0.00 0.00 -0.310 N ATOM 24 H LIG 1 1.163 -1.105 -0.581 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 0.541 -1.080 2.518 0.00 0.00 -0.272 OA BRANCH 23 26 ATOM 26 C LIG 1 2.578 -1.864 0.762 0.00 0.00 +0.136 C BRANCH 26 27 ATOM 27 C LIG 1 3.689 -1.756 -0.288 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 O LIG 1 3.143 -2.055 -1.587 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 3.799 -1.680 -2.212 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 4.329 -0.349 -0.327 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 N LIG 1 5.279 -0.240 -1.462 0.00 0.00 -0.295 NA ATOM 32 C LIG 1 6.588 -0.863 -1.164 0.00 0.00 +0.120 C ATOM 33 C LIG 1 7.485 -0.066 -0.240 0.00 0.00 -0.030 A ATOM 34 C LIG 1 7.314 1.322 -0.086 0.00 0.00 -0.042 A ATOM 35 C LIG 1 8.180 2.041 0.750 0.00 0.00 +0.004 A ATOM 36 C LIG 1 9.222 1.392 1.410 0.00 0.00 +0.000 A ATOM 37 C LIG 1 9.406 0.021 1.244 0.00 0.00 +0.000 A ATOM 38 C LIG 1 6.167 2.027 -0.764 0.00 0.00 +0.051 C ATOM 39 C LIG 1 8.545 -0.704 0.421 0.00 0.00 +0.005 A ATOM 40 C LIG 1 5.506 1.165 -1.851 0.00 0.00 +0.089 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 11