REMARK Name = BDB053995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.071 0.873 1.004 0.00 0.00 +0.240 C ATOM 2 N LIG 1 -4.741 -0.126 0.101 0.00 0.00 -0.280 N ATOM 3 C LIG 1 -5.707 -0.996 -0.604 0.00 0.00 +0.189 C ATOM 4 C LIG 1 -5.217 -1.310 -2.022 0.00 0.00 +0.069 C ATOM 5 C LIG 1 -3.806 -1.833 -2.029 0.00 0.00 -0.040 A ATOM 6 C LIG 1 -2.921 -1.462 -1.007 0.00 0.00 -0.023 A ATOM 7 C LIG 1 -1.595 -1.936 -1.036 0.00 0.00 +0.051 A ATOM 8 C LIG 1 -1.150 -2.755 -2.074 0.00 0.00 +0.121 A ATOM 9 C LIG 1 -2.038 -3.103 -3.091 0.00 0.00 +0.046 A ATOM 10 C LIG 1 -3.356 -2.645 -3.075 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -3.348 -0.564 0.130 0.00 0.00 +0.144 C ATOM 12 O LIG 1 -4.223 1.541 1.593 0.00 0.00 -0.271 OA ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -6.919 2.382 1.517 0.00 0.00 +0.005 C ATOM 14 C LIG 1 -6.513 1.133 1.248 0.00 0.00 +0.067 C BRANCH 13 17 ATOM 15 C LIG 1 -10.111 4.347 2.362 0.00 0.00 +0.035 C ATOM 16 C LIG 1 -8.697 3.971 2.062 0.00 0.00 -0.030 C ATOM 17 C LIG 1 -8.296 2.718 1.801 0.00 0.00 -0.004 C ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 3 18 ATOM 18 C LIG 1 -5.998 -2.264 0.210 0.00 0.00 +0.326 C ATOM 19 O LIG 1 -5.718 -2.462 1.383 0.00 0.00 -0.249 OA BRANCH 18 20 ATOM 20 O LIG 1 -6.722 -3.182 -0.463 0.00 0.00 -0.479 OA ATOM 21 H LIG 1 -6.833 -3.915 0.180 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 3 18 BRANCH 8 22 ATOM 22 O LIG 1 0.110 -3.264 -2.223 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 1.092 -2.973 -1.225 0.00 0.00 +0.235 C BRANCH 23 24 ATOM 24 C LIG 1 1.773 -1.633 -1.500 0.00 0.00 +0.100 C BRANCH 24 25 ATOM 25 C LIG 1 2.651 -1.218 -0.379 0.00 0.00 +0.086 A ATOM 26 C LIG 1 2.458 -0.237 0.572 0.00 0.00 +0.125 A ATOM 27 C LIG 1 1.391 0.737 0.861 0.00 0.00 +0.088 C ATOM 28 O LIG 1 3.543 -0.240 1.403 0.00 0.00 -0.445 OA ATOM 29 C LIG 1 4.345 -1.228 0.901 0.00 0.00 +0.196 A ATOM 30 N LIG 1 3.855 -1.845 -0.155 0.00 0.00 -0.218 NA BRANCH 29 31 ATOM 31 C LIG 1 5.631 -1.462 1.604 0.00 0.00 +0.096 C BRANCH 31 32 ATOM 32 C LIG 1 6.687 -0.406 1.265 0.00 0.00 +0.009 C BRANCH 32 33 ATOM 33 C LIG 1 7.150 -0.474 -0.192 0.00 0.00 +0.001 C BRANCH 33 34 ATOM 34 C LIG 1 8.366 0.405 -0.515 0.00 0.00 +0.003 C BRANCH 34 35 ATOM 35 C LIG 1 8.126 1.921 -0.357 0.00 0.00 -0.017 C ATOM 36 C LIG 1 8.872 2.691 -1.452 0.00 0.00 +0.007 C ATOM 37 C LIG 1 8.589 2.433 1.009 0.00 0.00 +0.007 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 8 22 TORSDOF 13