REMARK Name = BDB052190 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.579 2.170 2.585 0.00 0.00 -0.027 A ATOM 2 C LIG 1 2.660 1.959 1.543 0.00 0.00 +0.050 A ATOM 3 C LIG 1 1.528 2.765 1.424 0.00 0.00 +0.121 A ATOM 4 C LIG 1 1.334 3.825 2.307 0.00 0.00 +0.045 A ATOM 5 C LIG 1 2.243 4.053 3.339 0.00 0.00 +0.004 A ATOM 6 C LIG 1 3.358 3.227 3.480 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 4.823 1.319 2.712 0.00 0.00 +0.147 C BRANCH 7 9 ATOM 8 C LIG 1 4.982 -0.877 1.518 0.00 0.00 +0.409 C ATOM 9 N LIG 1 4.544 -0.109 2.585 0.00 0.00 -0.252 N ATOM 10 O LIG 1 4.854 -2.098 1.480 0.00 0.00 -0.226 OA BRANCH 8 11 ATOM 11 O LIG 1 5.549 -0.110 0.504 0.00 0.00 -0.411 OA BRANCH 11 16 ATOM 12 C LIG 1 7.349 -2.701 -4.227 0.00 0.00 +0.044 C ATOM 13 C LIG 1 6.863 -2.005 -2.990 0.00 0.00 -0.050 A ATOM 14 C LIG 1 5.509 -2.072 -2.630 0.00 0.00 +0.007 A ATOM 15 C LIG 1 5.056 -1.455 -1.462 0.00 0.00 +0.047 A ATOM 16 C LIG 1 5.969 -0.794 -0.643 0.00 0.00 +0.133 A ATOM 17 C LIG 1 7.316 -0.712 -0.986 0.00 0.00 +0.047 A ATOM 18 C LIG 1 7.763 -1.329 -2.155 0.00 0.00 +0.007 A ENDBRANCH 11 16 ENDBRANCH 8 11 BRANCH 9 19 ATOM 19 C LIG 1 3.951 -0.800 3.731 0.00 0.00 +0.231 C BRANCH 19 20 ATOM 20 C LIG 1 4.962 -1.288 4.760 0.00 0.00 +0.322 C ATOM 21 O LIG 1 4.688 -1.913 5.775 0.00 0.00 -0.249 OA BRANCH 20 22 ATOM 22 O LIG 1 6.245 -0.956 4.504 0.00 0.00 -0.480 OA ATOM 23 H LIG 1 6.746 -1.386 5.228 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 9 19 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 3 24 ATOM 24 O LIG 1 0.589 2.619 0.440 0.00 0.00 -0.486 OA BRANCH 24 25 ATOM 25 C LIG 1 0.212 1.255 0.197 0.00 0.00 +0.288 C BRANCH 25 26 ATOM 26 C LIG 1 -1.083 1.181 -0.535 0.00 0.00 +0.120 A ATOM 27 C LIG 1 -1.462 1.806 -1.705 0.00 0.00 +0.129 A ATOM 28 C LIG 1 -0.818 2.751 -2.633 0.00 0.00 +0.088 C ATOM 29 O LIG 1 -2.743 1.427 -1.990 0.00 0.00 -0.440 OA ATOM 30 C LIG 1 -3.086 0.584 -0.964 0.00 0.00 +0.228 A ATOM 31 N LIG 1 -2.124 0.399 -0.077 0.00 0.00 -0.210 NA BRANCH 30 32 ATOM 32 C LIG 1 -4.439 0.037 -0.982 0.00 0.00 +0.037 A ATOM 33 C LIG 1 -4.914 -0.678 0.123 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -6.213 -1.198 0.138 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -7.084 -1.036 -0.956 0.00 0.00 -0.042 A ATOM 36 C LIG 1 -6.597 -0.318 -2.061 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -5.298 0.210 -2.073 0.00 0.00 +0.013 A BRANCH 35 38 ATOM 38 C LIG 1 -8.508 -1.616 -0.903 0.00 0.00 -0.013 C ATOM 39 C LIG 1 -9.310 -0.891 0.200 0.00 0.00 +0.015 C ATOM 40 C LIG 1 -8.457 -3.127 -0.584 0.00 0.00 +0.015 C ATOM 41 C LIG 1 -9.294 -1.461 -2.225 0.00 0.00 +0.015 C ENDBRANCH 35 38 ENDBRANCH 30 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 12