REMARK Name = BDB043716 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.334 0.558 1.235 0.00 0.00 +0.169 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.774 -0.415 0.789 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.050 0.081 0.923 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.150 1.093 1.000 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.513 -1.531 0.341 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.221 -0.623 0.385 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.588 -1.799 1.319 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.772 -2.670 0.854 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.549 -3.251 -0.557 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.349 -4.528 -0.833 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.615 -4.603 0.006 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.300 -4.592 1.503 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.040 -3.798 1.859 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.410 0.360 0.154 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.941 0.806 1.409 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -4.282 1.431 1.767 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.019 1.600 -0.695 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -3.096 2.388 0.088 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -2.893 3.191 -0.424 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.258 2.454 -1.031 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -5.193 3.270 -2.341 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -5.123 2.375 -3.582 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -4.066 4.302 -2.367 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 1.616 0.003 0.802 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.557 -0.903 0.343 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.686 0.822 0.536 0.00 0.00 +0.233 C ATOM 27 O LIG 1 2.681 2.023 0.801 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.890 0.129 -0.113 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 4.604 1.086 -1.018 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 4.822 1.940 -0.486 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 3.724 1.586 -2.358 0.00 0.00 +0.098 S ATOM 32 O LIG 1 3.726 3.027 -2.333 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 2.509 0.811 -2.433 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 4.747 1.080 -3.577 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 6.001 1.836 -3.825 0.00 0.00 +0.138 C ATOM 36 C LIG 1 7.188 1.202 -3.094 0.00 0.00 +0.177 C ATOM 37 O LIG 1 7.338 -0.181 -3.448 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 6.158 -0.921 -3.104 0.00 0.00 +0.177 C ATOM 39 C LIG 1 4.916 -0.376 -3.820 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 4.835 -0.460 0.948 0.00 0.00 +0.065 C BRANCH 40 41 ATOM 41 C LIG 1 5.647 0.544 1.736 0.00 0.00 -0.045 A ATOM 42 C LIG 1 5.114 1.163 2.875 0.00 0.00 +0.004 A ATOM 43 C LIG 1 5.862 2.104 3.586 0.00 0.00 +0.000 A ATOM 44 C LIG 1 7.150 2.432 3.170 0.00 0.00 +0.000 A ATOM 45 C LIG 1 7.693 1.821 2.041 0.00 0.00 +0.000 A ATOM 46 C LIG 1 6.946 0.880 1.328 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 0.294 0.857 2.729 0.00 0.00 +0.152 C BRANCH 47 48 ATOM 48 C LIG 1 0.058 -0.371 3.564 0.00 0.00 +0.309 C ATOM 49 O LIG 1 -0.946 -0.550 4.242 0.00 0.00 -0.251 OA BRANCH 48 51 ATOM 50 C LIG 1 0.934 -2.434 4.228 0.00 0.00 +0.280 C ATOM 51 O LIG 1 1.118 -1.219 3.499 0.00 0.00 -0.468 OA ENDBRANCH 48 51 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 20