REMARK Name = BDB044279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.478 0.707 1.102 0.00 0.00 +0.156 C ATOM 2 C LIG 1 0.874 1.082 2.525 0.00 0.00 +0.038 C ENDROOT BRANCH 1 5 ATOM 3 N LIG 1 2.748 0.643 0.155 0.00 0.00 -0.308 N ATOM 4 H LIG 1 2.665 1.654 0.181 0.00 0.00 +0.149 HD ATOM 5 C LIG 1 1.608 -0.086 0.421 0.00 0.00 +0.233 C ATOM 6 O LIG 1 1.502 -1.284 0.163 0.00 0.00 -0.274 OA BRANCH 3 7 ATOM 7 C LIG 1 3.856 0.090 -0.647 0.00 0.00 +0.106 C BRANCH 7 8 ATOM 8 C LIG 1 4.520 1.212 -1.485 0.00 0.00 +0.060 C BRANCH 8 9 ATOM 9 C LIG 1 3.553 1.935 -2.399 0.00 0.00 -0.046 A ATOM 10 C LIG 1 2.892 1.252 -3.430 0.00 0.00 +0.004 A ATOM 11 C LIG 1 1.986 1.921 -4.255 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.737 3.278 -4.063 0.00 0.00 +0.000 A ATOM 13 C LIG 1 2.397 3.970 -3.050 0.00 0.00 +0.000 A ATOM 14 C LIG 1 3.303 3.303 -2.223 0.00 0.00 +0.004 A ENDBRANCH 8 9 ENDBRANCH 7 8 BRANCH 7 15 ATOM 15 C LIG 1 4.927 -0.582 0.260 0.00 0.00 +0.145 C BRANCH 15 16 ATOM 16 O LIG 1 5.288 0.348 1.294 0.00 0.00 -0.389 OA ATOM 17 H LIG 1 4.460 0.572 1.756 0.00 0.00 +0.210 HD ENDBRANCH 15 16 BRANCH 15 18 ATOM 18 C LIG 1 4.439 -1.907 0.872 0.00 0.00 +0.102 C BRANCH 18 19 ATOM 19 S LIG 1 5.788 -3.041 1.393 0.00 0.00 -0.155 S BRANCH 19 21 ATOM 20 C LIG 1 5.692 -1.827 3.903 0.00 0.00 +0.018 C ATOM 21 C LIG 1 6.618 -2.078 2.717 0.00 0.00 +0.040 C ATOM 22 C LIG 1 7.846 -2.870 3.167 0.00 0.00 +0.018 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 7 15 ENDBRANCH 3 7 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 N LIG 1 -0.717 -0.127 1.083 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -0.571 -1.116 0.902 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 -1.983 0.404 1.194 0.00 0.00 +0.234 C ATOM 26 O LIG 1 -2.158 1.603 1.397 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 -3.129 -0.633 1.081 0.00 0.00 +0.166 C BRANCH 27 28 ATOM 28 N LIG 1 -4.415 -0.053 1.468 0.00 0.00 -0.269 N ATOM 29 H LIG 1 -4.823 -0.318 2.353 0.00 0.00 +0.153 HD ATOM 30 C LIG 1 -5.128 0.897 0.802 0.00 0.00 +0.401 C ATOM 31 O LIG 1 -6.189 1.314 1.247 0.00 0.00 -0.226 OA BRANCH 30 32 ATOM 32 O LIG 1 -4.545 1.282 -0.353 0.00 0.00 -0.445 OA BRANCH 32 33 ATOM 33 C LIG 1 -5.123 2.329 -1.169 0.00 0.00 +0.107 C ATOM 34 C LIG 1 -6.495 1.917 -1.713 0.00 0.00 +0.055 C ATOM 35 C LIG 1 -5.181 3.660 -0.410 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -4.151 2.480 -2.350 0.00 0.00 +0.055 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 -3.131 -1.354 -0.282 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 -4.030 -2.570 -0.300 0.00 0.00 -0.045 A ATOM 39 C LIG 1 -5.360 -2.464 -0.728 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -6.195 -3.582 -0.725 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.709 -4.815 -0.296 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -4.388 -4.932 0.131 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -3.551 -3.815 0.131 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 25 27 ENDBRANCH 1 23 TORSDOF 16