REMARK Name = BDB049787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.411 -1.529 -0.139 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.412 -2.477 0.464 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -1.596 -2.079 1.096 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -1.981 -0.730 1.120 0.00 0.00 -0.041 A ATOM 5 C LIG 1 -1.137 0.218 0.525 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.041 -0.183 -0.109 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.581 -1.787 -0.797 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 2.175 -3.068 -0.580 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 3.561 -3.100 -1.226 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 4.942 -3.283 1.859 0.00 0.00 +0.088 C ATOM 11 C LIG 1 5.104 -2.353 0.730 0.00 0.00 +0.126 A ATOM 12 C LIG 1 4.560 -2.239 -0.533 0.00 0.00 +0.086 A ATOM 13 N LIG 1 5.113 -1.150 -1.171 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 5.939 -0.631 -0.281 0.00 0.00 +0.228 A ATOM 15 O LIG 1 5.984 -1.322 0.902 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 6.793 0.548 -0.393 0.00 0.00 +0.037 A ATOM 17 C LIG 1 7.628 0.964 0.656 0.00 0.00 +0.013 A ATOM 18 C LIG 1 8.435 2.098 0.520 0.00 0.00 +0.001 A ATOM 19 C LIG 1 8.416 2.830 -0.665 0.00 0.00 +0.000 A ATOM 20 C LIG 1 7.593 2.431 -1.715 0.00 0.00 +0.001 A ATOM 21 C LIG 1 6.787 1.298 -1.579 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 -3.263 -0.323 1.810 0.00 0.00 +0.094 C BRANCH 22 23 ATOM 23 C LIG 1 -4.153 0.322 0.799 0.00 0.00 +0.091 A ATOM 24 C LIG 1 -4.595 -0.111 -0.480 0.00 0.00 +0.097 A ATOM 25 N LIG 1 -5.394 0.824 -1.014 0.00 0.00 -0.151 NA ATOM 26 N LIG 1 -5.444 1.771 -0.040 0.00 0.00 -0.150 N ATOM 27 N LIG 1 -4.696 1.520 1.064 0.00 0.00 -0.152 NA BRANCH 26 28 ATOM 28 C LIG 1 -6.214 2.955 -0.177 0.00 0.00 +0.086 A ATOM 29 C LIG 1 -6.226 3.909 0.851 0.00 0.00 +0.029 A ATOM 30 C LIG 1 -6.984 5.073 0.713 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -7.729 5.290 -0.447 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -7.720 4.343 -1.472 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -6.965 3.176 -1.341 0.00 0.00 +0.029 A ENDBRANCH 26 28 BRANCH 24 34 ATOM 34 C LIG 1 -4.249 -1.320 -1.275 0.00 0.00 +0.179 C BRANCH 34 35 ATOM 35 C LIG 1 -4.539 -2.623 -0.570 0.00 0.00 +0.311 C ATOM 36 O LIG 1 -5.004 -2.752 0.552 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -4.201 -3.704 -1.321 0.00 0.00 -0.480 OA ATOM 38 H LIG 1 -3.839 -3.484 -2.201 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 24 34 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 11