REMARK Name = BDB050866 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.426 -0.457 1.756 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.690 -0.453 0.691 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.972 -0.482 1.191 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.107 -0.593 2.189 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.444 -0.461 -0.515 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.192 -0.454 0.359 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.337 0.918 -0.341 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.365 1.855 0.335 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.899 2.384 1.707 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.330 3.797 1.625 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.354 4.800 1.091 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.342 4.186 0.099 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.732 2.998 -0.634 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.271 -1.674 -0.618 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -2.744 -2.837 0.076 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -1.782 -2.687 0.122 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.699 -2.103 -1.041 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -5.472 -2.353 0.145 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -4.932 -2.987 0.658 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.500 -1.155 -1.932 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -4.893 -0.873 -3.319 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -4.799 -2.135 -4.177 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -5.732 0.182 -4.043 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 1.713 -0.602 1.089 0.00 0.00 -0.304 N ATOM 25 H LIG 1 1.745 -0.361 0.102 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.799 -1.145 1.718 0.00 0.00 +0.219 C ATOM 27 O LIG 1 2.807 -1.557 2.869 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 4.010 -1.250 0.876 0.00 0.00 +0.109 C ATOM 29 C LIG 1 4.569 -0.028 0.220 0.00 0.00 +0.151 C ATOM 30 C LIG 1 5.315 -0.636 1.371 0.00 0.00 +0.057 C BRANCH 30 31 ATOM 31 C LIG 1 6.587 -1.444 1.331 0.00 0.00 -0.042 A ATOM 32 C LIG 1 7.808 -0.878 0.936 0.00 0.00 +0.004 A ATOM 33 C LIG 1 8.995 -1.617 0.939 0.00 0.00 +0.000 A ATOM 34 C LIG 1 8.991 -2.940 1.367 0.00 0.00 +0.000 A ATOM 35 C LIG 1 7.804 -3.518 1.804 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.622 -2.772 1.796 0.00 0.00 +0.004 A ENDBRANCH 30 31 BRANCH 29 37 ATOM 37 S LIG 1 5.092 -0.150 -1.487 0.00 0.00 -0.025 S ATOM 38 O LIG 1 4.134 0.713 -2.162 0.00 0.00 -0.174 OA ATOM 39 O LIG 1 6.492 0.220 -1.528 0.00 0.00 -0.174 OA BRANCH 37 40 ATOM 40 C LIG 1 4.909 -1.742 -2.253 0.00 0.00 +0.125 C ATOM 41 C LIG 1 5.845 -2.823 -1.740 0.00 0.00 +0.031 C ATOM 42 C LIG 1 3.463 -2.214 -2.359 0.00 0.00 +0.031 C ENDBRANCH 37 40 ENDBRANCH 29 37 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 43 ATOM 43 C LIG 1 0.374 0.760 2.696 0.00 0.00 +0.034 C BRANCH 43 45 ATOM 44 C LIG 1 0.084 3.215 3.123 0.00 0.00 +0.007 C ATOM 45 C LIG 1 0.275 2.152 2.034 0.00 0.00 -0.015 C ATOM 46 C LIG 1 1.489 2.516 1.183 0.00 0.00 +0.007 C ENDBRANCH 43 45 ENDBRANCH 1 43 TORSDOF 17