REMARK Name = BDB057279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.439 0.792 0.859 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.082 0.998 1.036 0.00 0.00 +0.237 C ATOM 3 N LIG 1 0.674 1.792 0.031 0.00 0.00 -0.288 N ATOM 4 C LIG 1 2.098 1.574 -0.212 0.00 0.00 +0.162 C ATOM 5 C LIG 1 2.785 2.470 0.804 0.00 0.00 +0.033 C ATOM 6 C LIG 1 1.838 3.673 0.903 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.517 3.219 0.262 0.00 0.00 +0.109 C ATOM 8 O LIG 1 0.714 0.582 2.005 0.00 0.00 -0.274 OA BRANCH 4 9 ATOM 9 C LIG 1 2.479 0.082 -0.324 0.00 0.00 +0.234 C ATOM 10 N LIG 1 3.774 -0.229 0.028 0.00 0.00 -0.307 N ATOM 11 H LIG 1 4.273 0.405 0.638 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 1.701 -0.751 -0.795 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 4.213 -1.604 0.032 0.00 0.00 +0.104 C ATOM 14 C LIG 1 5.703 -1.734 0.179 0.00 0.00 -0.021 A ATOM 15 C LIG 1 6.018 -2.777 1.059 0.00 0.00 -0.007 A ATOM 16 C LIG 1 7.334 -3.110 1.312 0.00 0.00 +0.127 A ATOM 17 C LIG 1 8.351 -2.391 0.693 0.00 0.00 +0.038 A ATOM 18 C LIG 1 8.038 -1.348 -0.193 0.00 0.00 +0.003 A ATOM 19 F LIG 1 7.634 -4.115 2.142 0.00 0.00 -0.205 F ATOM 20 C LIG 1 4.782 -3.442 1.575 0.00 0.00 +0.040 C ATOM 21 C LIG 1 6.705 -1.019 -0.461 0.00 0.00 +0.006 A ATOM 22 C LIG 1 3.723 -2.371 1.279 0.00 0.00 +0.032 C ENDBRANCH 10 13 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 24 ATOM 23 C LIG 1 -2.214 1.536 -1.373 0.00 0.00 +0.230 C ATOM 24 N LIG 1 -1.707 0.547 -0.563 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -1.148 -0.179 -0.998 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 -2.620 2.617 -0.947 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -2.249 1.167 -2.870 0.00 0.00 +0.137 C ATOM 28 C LIG 1 -1.238 2.041 -3.604 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 -4.570 0.447 -2.919 0.00 0.00 +0.101 C ATOM 30 N LIG 1 -3.597 1.407 -3.428 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 -3.885 2.349 -3.141 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 1 24 BRANCH 1 32 ATOM 32 C LIG 1 -1.919 -0.381 1.728 0.00 0.00 +0.067 C BRANCH 32 33 ATOM 33 C LIG 1 -3.408 -0.637 1.619 0.00 0.00 -0.045 A ATOM 34 C LIG 1 -3.881 -1.825 1.042 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -5.251 -2.061 0.925 0.00 0.00 +0.030 A ATOM 36 C LIG 1 -6.153 -1.103 1.393 0.00 0.00 +0.117 A ATOM 37 C LIG 1 -5.702 0.086 1.970 0.00 0.00 +0.030 A ATOM 38 C LIG 1 -4.330 0.312 2.086 0.00 0.00 +0.005 A BRANCH 36 39 ATOM 39 S LIG 1 -7.892 -1.372 1.219 0.00 0.00 +0.110 S ATOM 40 O LIG 1 -8.107 -2.274 0.107 0.00 0.00 -0.142 OA ATOM 41 O LIG 1 -8.433 -1.631 2.533 0.00 0.00 -0.142 OA BRANCH 39 42 ATOM 42 O LIG 1 -8.474 0.046 0.714 0.00 0.00 -0.250 OA ATOM 43 H LIG 1 -8.971 -0.122 -0.113 0.00 0.00 +0.245 HD ENDBRANCH 39 42 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 10