REMARK Name = BDB045189 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.565 -0.127 -2.783 0.00 0.00 -0.044 A ATOM 2 C LIG 1 0.980 -1.014 -1.867 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -0.311 -0.798 -1.374 0.00 0.00 +0.121 A ATOM 4 C LIG 1 -1.023 0.323 -1.799 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -0.451 1.212 -2.713 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.836 0.990 -3.203 0.00 0.00 +0.004 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 2.968 -0.358 -3.287 0.00 0.00 +0.041 C BRANCH 7 12 ATOM 8 C LIG 1 6.084 0.513 0.504 0.00 0.00 +0.403 C ATOM 9 N LIG 1 5.541 0.468 -0.756 0.00 0.00 -0.266 N ATOM 10 C LIG 1 6.352 0.656 -1.942 0.00 0.00 +0.126 C ATOM 11 C LIG 1 5.421 0.330 -3.103 0.00 0.00 +0.120 C ATOM 12 C LIG 1 4.001 0.482 -2.528 0.00 0.00 +0.026 C ATOM 13 C LIG 1 4.186 0.058 -1.071 0.00 0.00 +0.115 C ATOM 14 O LIG 1 7.251 0.807 0.727 0.00 0.00 -0.226 OA BRANCH 11 15 ATOM 15 C LIG 1 5.679 1.199 -4.307 0.00 0.00 +0.310 C ATOM 16 O LIG 1 5.980 0.741 -5.400 0.00 0.00 -0.251 OA BRANCH 15 17 ATOM 17 O LIG 1 5.537 2.526 -4.110 0.00 0.00 -0.480 OA ATOM 18 H LIG 1 5.297 2.804 -3.205 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 11 15 BRANCH 8 19 ATOM 19 O LIG 1 5.173 0.196 1.461 0.00 0.00 -0.451 OA BRANCH 19 21 ATOM 20 C LIG 1 4.562 -0.148 3.743 0.00 0.00 +0.048 C ATOM 21 C LIG 1 5.686 0.226 2.797 0.00 0.00 +0.230 C ENDBRANCH 19 21 ENDBRANCH 8 19 ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 O LIG 1 -0.739 -1.742 -0.483 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 -2.086 -1.670 -0.010 0.00 0.00 +0.235 C BRANCH 23 24 ATOM 24 C LIG 1 -2.178 -0.788 1.233 0.00 0.00 +0.100 C BRANCH 24 25 ATOM 25 C LIG 1 -3.567 -0.697 1.746 0.00 0.00 +0.086 A ATOM 26 C LIG 1 -4.146 -1.300 2.841 0.00 0.00 +0.126 A ATOM 27 C LIG 1 -3.679 -2.217 3.895 0.00 0.00 +0.088 C ATOM 28 O LIG 1 -5.451 -0.901 2.897 0.00 0.00 -0.440 OA ATOM 29 C LIG 1 -5.602 -0.069 1.818 0.00 0.00 +0.228 A ATOM 30 N LIG 1 -4.503 0.080 1.101 0.00 0.00 -0.214 NA BRANCH 29 31 ATOM 31 C LIG 1 -6.923 0.520 1.616 0.00 0.00 +0.037 A ATOM 32 C LIG 1 -7.996 0.253 2.481 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -9.251 0.830 2.262 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -9.448 1.681 1.177 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -8.394 1.957 0.309 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -7.140 1.379 0.528 0.00 0.00 +0.013 A ENDBRANCH 29 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 11