REMARK Name = BDB050856 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.255 1.608 -2.690 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.109 1.134 -1.472 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.404 0.730 -1.726 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.608 0.422 -2.667 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.646 1.201 -0.329 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.300 0.172 -0.694 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.074 -1.351 -0.521 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -1.677 -1.893 -0.144 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -1.639 -3.411 -0.452 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -0.497 -4.111 0.272 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -0.645 -4.009 1.790 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -1.451 -2.789 2.236 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -1.238 -1.602 1.302 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.443 1.093 0.563 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -3.628 2.458 0.122 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -4.112 2.443 -0.723 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.630 0.727 1.498 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -4.468 -0.580 2.037 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -3.746 -0.554 2.691 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.787 1.733 2.661 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -6.131 1.648 3.420 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -6.370 0.304 4.109 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -6.196 2.773 4.460 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 1.136 1.345 -2.320 0.00 0.00 -0.304 N ATOM 25 H LIG 1 1.527 2.027 -1.692 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 1.617 0.058 -2.212 0.00 0.00 +0.219 C ATOM 27 O LIG 1 1.044 -0.921 -2.667 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 2.893 -0.131 -1.471 0.00 0.00 +0.109 C ATOM 29 C LIG 1 2.831 -0.068 0.043 0.00 0.00 +0.151 C ATOM 30 C LIG 1 3.648 0.949 -0.712 0.00 0.00 +0.057 C BRANCH 30 31 ATOM 31 C LIG 1 5.157 1.025 -0.647 0.00 0.00 -0.042 A ATOM 32 C LIG 1 5.770 1.806 0.351 0.00 0.00 +0.004 A ATOM 33 C LIG 1 7.159 1.921 0.447 0.00 0.00 +0.000 A ATOM 34 C LIG 1 7.973 1.269 -0.471 0.00 0.00 +0.000 A ATOM 35 C LIG 1 7.397 0.509 -1.483 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.006 0.398 -1.573 0.00 0.00 +0.004 A ENDBRANCH 30 31 BRANCH 29 37 ATOM 37 S LIG 1 3.608 -1.508 0.821 0.00 0.00 -0.025 S ATOM 38 O LIG 1 2.501 -2.356 1.220 0.00 0.00 -0.174 OA ATOM 39 O LIG 1 4.638 -2.023 -0.059 0.00 0.00 -0.174 OA BRANCH 37 40 ATOM 40 C LIG 1 4.390 -0.903 2.317 0.00 0.00 +0.125 C ATOM 41 C LIG 1 3.429 -0.087 3.174 0.00 0.00 +0.031 C ATOM 42 C LIG 1 4.961 -2.071 3.117 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 -0.673 1.118 -4.086 0.00 0.00 +0.034 C BRANCH 43 45 ATOM 44 C LIG 1 -0.658 1.408 -6.583 0.00 0.00 +0.007 C ATOM 45 C LIG 1 0.042 1.803 -5.276 0.00 0.00 -0.015 C ATOM 46 C LIG 1 1.529 1.468 -5.387 0.00 0.00 +0.007 C ENDBRANCH 43 45 ENDBRANCH 1 43 TORSDOF 17