REMARK Name = BDB046693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.086 0.177 -2.369 0.00 0.00 +0.044 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.459 -0.086 -2.988 0.00 0.00 +0.229 C BRANCH 2 3 ATOM 3 O LIG 1 -2.216 -1.025 -2.228 0.00 0.00 -0.492 OA BRANCH 3 5 ATOM 4 C LIG 1 -3.751 -1.582 -0.538 0.00 0.00 -0.002 A ATOM 5 C LIG 1 -2.988 -0.589 -1.185 0.00 0.00 +0.124 A ATOM 6 C LIG 1 -3.050 0.732 -0.729 0.00 0.00 +0.049 A ATOM 7 C LIG 1 -3.870 1.074 0.350 0.00 0.00 +0.050 A ATOM 8 C LIG 1 -4.645 0.098 0.972 0.00 0.00 +0.129 A ATOM 9 C LIG 1 -4.571 -1.227 0.547 0.00 0.00 +0.053 A BRANCH 4 10 ATOM 10 C LIG 1 -3.716 -3.027 -0.988 0.00 0.00 +0.038 C BRANCH 10 12 ATOM 11 C LIG 1 -6.038 -3.146 -2.038 0.00 0.00 +0.004 C ATOM 12 C LIG 1 -4.539 -3.304 -2.250 0.00 0.00 +0.001 C ENDBRANCH 10 12 ENDBRANCH 4 10 BRANCH 8 13 ATOM 13 O LIG 1 -5.447 0.367 2.056 0.00 0.00 -0.456 OA BRANCH 13 14 ATOM 14 C LIG 1 -6.314 1.431 1.948 0.00 0.00 +0.128 A ATOM 15 C LIG 1 -7.126 1.636 0.830 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -8.009 2.716 0.803 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -8.090 3.580 1.896 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -7.294 3.361 3.021 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -6.411 2.281 3.050 0.00 0.00 +0.046 A ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 3 5 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 0.725 -1.113 -2.188 0.00 0.00 +0.044 C BRANCH 20 21 ATOM 21 C LIG 1 2.135 -0.839 -1.665 0.00 0.00 +0.229 C BRANCH 21 22 ATOM 22 O LIG 1 2.041 -0.228 -0.380 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 3.210 0.091 0.251 0.00 0.00 +0.124 A ATOM 24 C LIG 1 4.497 -0.124 -0.241 0.00 0.00 +0.091 A ATOM 25 C LIG 1 5.612 0.248 0.516 0.00 0.00 +0.129 A ATOM 26 O LIG 1 6.829 -0.007 -0.058 0.00 0.00 -0.474 OA ATOM 27 C LIG 1 7.988 0.128 0.794 0.00 0.00 +0.203 C ATOM 28 C LIG 1 7.883 1.347 1.714 0.00 0.00 +0.064 C ATOM 29 C LIG 1 6.642 1.265 2.585 0.00 0.00 +0.043 C ATOM 30 C LIG 1 8.223 -1.194 1.532 0.00 0.00 +0.068 C ATOM 31 C LIG 1 5.455 0.860 1.763 0.00 0.00 -0.005 A ATOM 32 C LIG 1 4.163 1.064 2.259 0.00 0.00 +0.011 A ATOM 33 C LIG 1 3.051 0.684 1.505 0.00 0.00 +0.046 A BRANCH 27 34 ATOM 34 C LIG 1 9.187 0.355 -0.144 0.00 0.00 +0.349 C ATOM 35 O LIG 1 10.345 0.481 0.228 0.00 0.00 -0.246 OA BRANCH 34 36 ATOM 36 O LIG 1 8.839 0.412 -1.454 0.00 0.00 -0.478 OA ATOM 37 H LIG 1 7.867 0.287 -1.536 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 27 34 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 13