REMARK Name = BDB045722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.913 0.810 -0.139 0.00 0.00 -0.285 N ATOM 2 C LIG 1 -1.127 2.106 -0.586 0.00 0.00 +0.302 C ATOM 3 N LIG 1 -0.217 3.034 -0.143 0.00 0.00 -0.296 N ATOM 4 H LIG 1 0.115 2.886 0.794 0.00 0.00 +0.151 HD ATOM 5 O LIG 1 -2.047 2.402 -1.344 0.00 0.00 -0.253 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -0.319 4.432 -0.544 0.00 0.00 +0.074 C ATOM 7 C LIG 1 -1.390 5.173 0.263 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -1.566 6.616 -0.215 0.00 0.00 +0.002 C ATOM 9 C LIG 1 -0.299 7.219 -0.823 0.00 0.00 +0.000 C ATOM 10 C LIG 1 0.961 6.633 -0.202 0.00 0.00 +0.002 C ATOM 11 C LIG 1 1.050 5.118 -0.405 0.00 0.00 +0.022 C ENDBRANCH 3 6 BRANCH 1 12 ATOM 12 C LIG 1 0.255 0.355 0.623 0.00 0.00 +0.114 C BRANCH 12 13 ATOM 13 C LIG 1 1.469 0.116 -0.281 0.00 0.00 +0.054 C BRANCH 13 17 ATOM 14 C LIG 1 4.907 -1.126 2.027 0.00 0.00 +0.009 A ATOM 15 C LIG 1 3.996 -2.072 1.549 0.00 0.00 +0.015 A ATOM 16 C LIG 1 2.889 -1.675 0.796 0.00 0.00 +0.005 A ATOM 17 C LIG 1 2.674 -0.321 0.515 0.00 0.00 -0.046 A ATOM 18 C LIG 1 3.576 0.627 1.012 0.00 0.00 +0.005 A ATOM 19 C LIG 1 4.682 0.228 1.768 0.00 0.00 +0.015 A BRANCH 14 20 ATOM 20 S LIG 1 6.300 -1.687 2.991 0.00 0.00 -0.108 S BRANCH 20 22 ATOM 21 C LIG 1 7.463 -1.859 0.430 0.00 0.00 +0.034 C ATOM 22 C LIG 1 7.737 -1.351 1.849 0.00 0.00 +0.112 C ATOM 23 C LIG 1 8.948 -2.094 2.432 0.00 0.00 +0.034 C BRANCH 22 24 ATOM 24 C LIG 1 8.075 0.145 1.846 0.00 0.00 +0.321 C ATOM 25 O LIG 1 8.554 0.744 0.893 0.00 0.00 -0.249 OA BRANCH 24 26 ATOM 26 O LIG 1 7.854 0.770 3.031 0.00 0.00 -0.480 OA ATOM 27 H LIG 1 7.435 0.165 3.679 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 20 22 ENDBRANCH 14 20 ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 1 12 BRANCH 1 28 ATOM 28 C LIG 1 -1.828 -0.228 -0.625 0.00 0.00 +0.114 C BRANCH 28 29 ATOM 29 C LIG 1 -3.075 -0.335 0.257 0.00 0.00 +0.054 C BRANCH 29 30 ATOM 30 C LIG 1 -3.998 -1.431 -0.212 0.00 0.00 -0.046 A ATOM 31 C LIG 1 -4.892 -1.200 -1.263 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -5.737 -2.219 -1.713 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -5.709 -3.495 -1.129 0.00 0.00 -0.018 A ATOM 34 C LIG 1 -4.804 -3.717 -0.078 0.00 0.00 +0.009 A ATOM 35 C LIG 1 -3.958 -2.700 0.376 0.00 0.00 +0.004 A BRANCH 33 36 ATOM 36 C LIG 1 -6.599 -4.567 -1.603 0.00 0.00 -0.018 A ATOM 37 C LIG 1 -6.087 -5.816 -1.992 0.00 0.00 +0.008 A ATOM 38 C LIG 1 -6.933 -6.834 -2.442 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -8.307 -6.620 -2.511 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -8.836 -5.390 -2.130 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -7.989 -4.373 -1.680 0.00 0.00 +0.008 A ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 12