REMARK Name = BDB052185 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.997 -1.586 -2.194 0.00 0.00 -0.027 A ATOM 2 C LIG 1 -0.199 -2.315 -2.123 0.00 0.00 +0.050 A ATOM 3 C LIG 1 -1.329 -1.923 -2.846 0.00 0.00 +0.121 A ATOM 4 C LIG 1 -1.257 -0.802 -3.671 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -0.070 -0.069 -3.753 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.049 -0.455 -3.017 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 2.203 -2.001 -1.387 0.00 0.00 +0.147 C BRANCH 7 9 ATOM 8 C LIG 1 3.545 -0.252 -0.317 0.00 0.00 +0.409 C ATOM 9 N LIG 1 2.446 -1.096 -0.273 0.00 0.00 -0.252 N ATOM 10 O LIG 1 4.256 -0.120 -1.308 0.00 0.00 -0.226 OA BRANCH 8 11 ATOM 11 O LIG 1 3.738 0.422 0.887 0.00 0.00 -0.411 OA BRANCH 11 16 ATOM 12 C LIG 1 8.276 3.804 1.425 0.00 0.00 +0.044 C ATOM 13 C LIG 1 7.085 2.911 1.244 0.00 0.00 -0.050 A ATOM 14 C LIG 1 5.786 3.439 1.298 0.00 0.00 +0.007 A ATOM 15 C LIG 1 4.677 2.604 1.158 0.00 0.00 +0.047 A ATOM 16 C LIG 1 4.871 1.240 0.961 0.00 0.00 +0.133 A ATOM 17 C LIG 1 6.151 0.689 0.939 0.00 0.00 +0.047 A ATOM 18 C LIG 1 7.257 1.529 1.077 0.00 0.00 +0.007 A ENDBRANCH 11 16 ENDBRANCH 8 11 BRANCH 9 19 ATOM 19 C LIG 1 1.625 -1.245 0.930 0.00 0.00 +0.231 C BRANCH 19 20 ATOM 20 C LIG 1 2.203 -2.291 1.871 0.00 0.00 +0.322 C ATOM 21 O LIG 1 3.088 -3.097 1.633 0.00 0.00 -0.249 OA BRANCH 20 22 ATOM 22 O LIG 1 1.594 -2.287 3.076 0.00 0.00 -0.480 OA ATOM 23 H LIG 1 2.053 -2.995 3.577 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 -2.416 -2.733 -2.673 0.00 0.00 -0.486 OA BRANCH 24 25 ATOM 25 C LIG 1 -3.705 -2.240 -3.060 0.00 0.00 +0.288 C BRANCH 25 26 ATOM 26 C LIG 1 -4.266 -1.224 -2.123 0.00 0.00 +0.120 A ATOM 27 C LIG 1 -4.703 0.059 -2.378 0.00 0.00 +0.129 A ATOM 28 C LIG 1 -4.787 0.920 -3.569 0.00 0.00 +0.088 C ATOM 29 O LIG 1 -5.139 0.598 -1.200 0.00 0.00 -0.440 OA ATOM 30 C LIG 1 -4.946 -0.395 -0.277 0.00 0.00 +0.228 A ATOM 31 N LIG 1 -4.438 -1.502 -0.780 0.00 0.00 -0.210 NA BRANCH 30 32 ATOM 32 C LIG 1 -5.317 -0.096 1.104 0.00 0.00 +0.037 A ATOM 33 C LIG 1 -5.054 -1.038 2.111 0.00 0.00 +0.014 A ATOM 34 C LIG 1 -5.396 -0.781 3.444 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -6.010 0.427 3.789 0.00 0.00 +0.052 A ATOM 36 C LIG 1 -6.279 1.373 2.795 0.00 0.00 +0.019 A ATOM 37 C LIG 1 -5.935 1.113 1.463 0.00 0.00 +0.014 A BRANCH 35 38 ATOM 38 C LIG 1 -6.362 0.693 5.153 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -6.650 0.911 6.256 0.00 0.00 -0.191 NA ENDBRANCH 35 38 ENDBRANCH 30 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 12