REMARK Name = BDB043384 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.232 -1.215 -1.269 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -0.890 -2.040 -0.365 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.803 -1.827 0.623 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.506 -1.227 -2.467 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.070 -2.800 -0.780 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -2.273 -4.062 0.089 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -1.300 -5.240 -0.123 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -1.532 -5.969 -1.461 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -0.319 -6.776 -1.933 0.00 0.00 +0.000 C ATOM 10 C LIG 1 0.535 -7.276 -0.775 0.00 0.00 +0.000 C ATOM 11 C LIG 1 1.048 -6.138 0.109 0.00 0.00 +0.000 C ATOM 12 C LIG 1 0.177 -4.881 0.055 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -3.321 -1.863 -0.793 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 -4.293 -2.362 -1.723 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -3.876 -2.309 -2.601 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -4.008 -1.715 0.580 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 -5.046 -0.565 0.603 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 -4.326 0.791 0.555 0.00 0.00 +0.219 C ATOM 19 N LIG 1 -5.033 1.905 0.114 0.00 0.00 -0.304 N ATOM 20 C LIG 1 -6.313 1.849 -0.583 0.00 0.00 +0.132 C ATOM 21 O LIG 1 -3.157 0.884 0.951 0.00 0.00 -0.275 OA BRANCH 19 22 ATOM 22 C LIG 1 -4.309 3.179 0.022 0.00 0.00 +0.108 C BRANCH 22 23 ATOM 23 C LIG 1 -4.121 3.872 1.371 0.00 0.00 +0.034 C BRANCH 23 24 ATOM 24 C LIG 1 -5.429 4.315 2.040 0.00 0.00 +0.085 C BRANCH 24 25 ATOM 25 N LIG 1 -6.253 5.235 1.235 0.00 0.00 -0.308 NA ATOM 26 C LIG 1 -7.561 5.429 1.871 0.00 0.00 +0.104 C ATOM 27 C LIG 1 -5.603 6.539 1.047 0.00 0.00 +0.104 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 28 ATOM 28 C LIG 1 -5.984 -0.606 1.850 0.00 0.00 -0.005 C ATOM 29 C LIG 1 -7.027 -1.719 1.728 0.00 0.00 +0.008 C ATOM 30 C LIG 1 -5.221 -0.743 3.168 0.00 0.00 +0.008 C ENDBRANCH 17 28 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 31 ATOM 31 C LIG 1 0.880 -0.332 -0.637 0.00 0.00 +0.205 C BRANCH 31 32 ATOM 32 O LIG 1 1.643 0.284 -1.675 0.00 0.00 -0.355 OA BRANCH 32 33 ATOM 33 C LIG 1 3.061 0.307 -1.486 0.00 0.00 +0.209 C BRANCH 33 34 ATOM 34 C LIG 1 3.601 1.759 -1.509 0.00 0.00 +0.245 C ATOM 35 N LIG 1 4.941 1.869 -1.098 0.00 0.00 -0.299 N ATOM 36 C LIG 1 5.712 2.905 -1.774 0.00 0.00 +0.110 C ATOM 37 C LIG 1 7.202 2.707 -1.496 0.00 0.00 +0.050 C ATOM 38 C LIG 1 7.488 2.732 0.009 0.00 0.00 +0.124 C ATOM 39 C LIG 1 6.602 1.712 0.733 0.00 0.00 +0.050 C ATOM 40 C LIG 1 5.130 1.863 0.353 0.00 0.00 +0.110 C ATOM 41 O LIG 1 2.933 2.732 -1.866 0.00 0.00 -0.273 OA BRANCH 38 42 ATOM 42 O LIG 1 7.223 4.064 0.466 0.00 0.00 -0.351 OA BRANCH 42 43 ATOM 43 C LIG 1 7.954 4.440 1.629 0.00 0.00 +0.322 C BRANCH 43 44 ATOM 44 O LIG 1 7.731 5.816 1.933 0.00 0.00 -0.357 OA ATOM 45 C LIG 1 8.280 6.673 0.935 0.00 0.00 +0.196 C ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 33 34 BRANCH 33 46 ATOM 46 C LIG 1 3.722 -0.430 -2.667 0.00 0.00 +0.076 C BRANCH 46 47 ATOM 47 C LIG 1 3.621 -1.936 -2.586 0.00 0.00 -0.044 A ATOM 48 C LIG 1 2.611 -2.617 -3.276 0.00 0.00 +0.004 A ATOM 49 C LIG 1 2.542 -4.012 -3.239 0.00 0.00 +0.000 A ATOM 50 C LIG 1 3.480 -4.740 -2.511 0.00 0.00 +0.000 A ATOM 51 C LIG 1 4.479 -4.070 -1.799 0.00 0.00 +0.000 A ATOM 52 C LIG 1 4.550 -2.675 -1.836 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 33 46 ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 53 ATOM 53 C LIG 1 0.232 0.754 0.236 0.00 0.00 +0.041 C BRANCH 53 54 ATOM 54 C LIG 1 1.126 1.272 1.371 0.00 0.00 +0.003 C BRANCH 54 56 ATOM 55 C LIG 1 2.722 -0.138 2.759 0.00 0.00 +0.004 C ATOM 56 C LIG 1 1.273 0.261 2.516 0.00 0.00 -0.003 C ENDBRANCH 54 56 ENDBRANCH 53 54 ENDBRANCH 31 53 ENDBRANCH 1 31 TORSDOF 25