REMARK Name = BDB034948 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.130 0.948 2.000 0.00 0.00 -0.033 A ATOM 2 C LIG 1 -0.030 1.563 1.512 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -1.289 1.162 1.965 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -1.417 0.133 2.908 0.00 0.00 -0.010 A ATOM 5 C LIG 1 -0.255 -0.465 3.414 0.00 0.00 +0.007 A ATOM 6 C LIG 1 1.005 -0.064 2.962 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 2.498 1.384 1.517 0.00 0.00 +0.119 C BRANCH 7 10 ATOM 8 C LIG 1 5.489 -0.063 -0.279 0.00 0.00 +0.089 C ATOM 9 C LIG 1 4.714 0.673 0.835 0.00 0.00 +0.097 C ATOM 10 N LIG 1 3.292 0.284 0.949 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 2.756 -0.221 -0.313 0.00 0.00 +0.085 C ATOM 12 C LIG 1 3.474 -1.520 -0.699 0.00 0.00 +0.016 C ATOM 13 C LIG 1 4.978 -1.498 -0.406 0.00 0.00 +0.015 C BRANCH 8 16 ATOM 14 N LIG 1 7.754 -0.571 -1.027 0.00 0.00 -0.313 N ATOM 15 H LIG 1 7.304 -0.942 -1.853 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 6.993 0.001 -0.029 0.00 0.00 +0.217 C ATOM 17 O LIG 1 7.495 0.554 0.944 0.00 0.00 -0.275 OA BRANCH 14 18 ATOM 18 C LIG 1 9.203 -0.608 -0.961 0.00 0.00 +0.132 C BRANCH 18 19 ATOM 19 C LIG 1 9.857 0.753 -1.206 0.00 0.00 +0.178 C BRANCH 19 21 ATOM 20 C LIG 1 11.937 1.809 -1.535 0.00 0.00 +0.194 C ATOM 21 O LIG 1 11.264 0.567 -1.375 0.00 0.00 -0.381 OA ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 8 16 ENDBRANCH 7 10 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 -2.771 -0.300 3.422 0.00 0.00 +0.264 C BRANCH 22 23 ATOM 23 O LIG 1 -3.817 -0.177 2.452 0.00 0.00 -0.487 OA BRANCH 23 24 ATOM 24 C LIG 1 -3.970 -1.167 1.527 0.00 0.00 +0.126 A ATOM 25 C LIG 1 -5.061 -1.039 0.685 0.00 0.00 +0.024 A ATOM 26 C LIG 1 -6.093 0.036 0.630 0.00 0.00 +0.148 C ATOM 27 N LIG 1 -7.007 -0.446 -0.398 0.00 0.00 -0.281 N ATOM 28 C LIG 1 -6.519 -1.579 -1.032 0.00 0.00 +0.248 C ATOM 29 O LIG 1 -6.963 -2.149 -2.009 0.00 0.00 -0.270 OA ATOM 30 C LIG 1 -5.311 -1.985 -0.307 0.00 0.00 +0.045 A ATOM 31 C LIG 1 -4.501 -3.083 -0.513 0.00 0.00 +0.013 A ATOM 32 C LIG 1 -3.397 -3.223 0.325 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -3.132 -2.273 1.335 0.00 0.00 +0.046 A BRANCH 27 34 ATOM 34 C LIG 1 -8.065 0.404 -0.929 0.00 0.00 +0.163 C ATOM 35 C LIG 1 -7.563 1.245 -2.113 0.00 0.00 +0.240 C ATOM 36 O LIG 1 -6.402 1.638 -2.226 0.00 0.00 -0.273 OA ATOM 37 N LIG 1 -8.522 1.653 -3.013 0.00 0.00 -0.255 N ATOM 38 H LIG 1 -8.195 2.234 -3.772 0.00 0.00 +0.158 HD ATOM 39 C LIG 1 -9.878 1.454 -2.948 0.00 0.00 +0.219 C ATOM 40 O LIG 1 -10.634 1.991 -3.752 0.00 0.00 -0.275 OA ATOM 41 C LIG 1 -10.388 0.624 -1.793 0.00 0.00 +0.098 C ATOM 42 C LIG 1 -9.332 -0.359 -1.313 0.00 0.00 +0.041 C ENDBRANCH 27 34 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 10