REMARK Name = BDB050990 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.683 -0.655 1.037 0.00 0.00 +0.108 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.726 0.946 -0.648 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.977 0.569 0.654 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.369 0.965 1.365 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.143 0.342 -1.636 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 0.191 2.170 -0.793 0.00 0.00 +0.169 C BRANCH 6 7 ATOM 7 N LIG 1 1.409 1.648 -1.407 0.00 0.00 -0.302 N ATOM 8 H LIG 1 1.256 1.110 -2.255 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 2.470 1.266 -0.616 0.00 0.00 +0.231 C ATOM 10 O LIG 1 2.574 1.567 0.574 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 3.542 0.488 -1.381 0.00 0.00 +0.201 C BRANCH 11 12 ATOM 12 N LIG 1 4.643 0.108 -0.510 0.00 0.00 -0.291 N ATOM 13 H LIG 1 4.986 0.869 0.059 0.00 0.00 +0.151 HD ATOM 14 C LIG 1 4.595 -1.078 0.171 0.00 0.00 +0.303 C ATOM 15 N LIG 1 5.734 -1.371 0.906 0.00 0.00 -0.285 N ATOM 16 C LIG 1 6.955 -0.557 0.894 0.00 0.00 +0.117 C ATOM 17 C LIG 1 8.215 -1.399 1.023 0.00 0.00 +0.093 C ATOM 18 C LIG 1 8.140 -2.238 2.276 0.00 0.00 +0.136 C ATOM 19 O LIG 1 9.163 -2.590 2.868 0.00 0.00 -0.297 OA ATOM 20 C LIG 1 6.770 -2.628 2.778 0.00 0.00 +0.093 C ATOM 21 C LIG 1 5.786 -2.649 1.621 0.00 0.00 +0.117 C ATOM 22 O LIG 1 3.628 -1.830 0.110 0.00 0.00 -0.253 OA ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 23 ATOM 23 C LIG 1 -0.522 3.212 -1.663 0.00 0.00 +0.100 C BRANCH 23 25 ATOM 24 C LIG 1 1.132 5.191 -0.586 0.00 0.00 +0.084 C ATOM 25 S LIG 1 0.511 4.632 -2.192 0.00 0.00 -0.162 S ENDBRANCH 23 25 ENDBRANCH 6 23 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 26 ATOM 26 C LIG 1 -3.005 -0.928 0.270 0.00 0.00 +0.060 C BRANCH 26 27 ATOM 27 C LIG 1 -4.002 0.212 0.289 0.00 0.00 -0.045 A ATOM 28 C LIG 1 -4.700 0.542 1.459 0.00 0.00 +0.007 A ATOM 29 C LIG 1 -5.641 1.576 1.452 0.00 0.00 +0.046 A ATOM 30 C LIG 1 -5.901 2.291 0.279 0.00 0.00 +0.128 A ATOM 31 C LIG 1 -5.184 1.988 -0.881 0.00 0.00 +0.046 A ATOM 32 C LIG 1 -4.252 0.948 -0.877 0.00 0.00 +0.007 A BRANCH 30 33 ATOM 33 O LIG 1 -6.846 3.291 0.392 0.00 0.00 -0.456 OA BRANCH 33 34 ATOM 34 C LIG 1 -7.362 3.820 -0.765 0.00 0.00 +0.128 A ATOM 35 C LIG 1 -8.210 3.074 -1.584 0.00 0.00 +0.046 A ATOM 36 C LIG 1 -8.727 3.649 -2.744 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -8.407 4.967 -3.071 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.581 5.718 -2.233 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -7.070 5.148 -1.068 0.00 0.00 +0.046 A ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 1 26 BRANCH 1 40 ATOM 40 C LIG 1 -0.750 -1.913 1.138 0.00 0.00 +0.163 C BRANCH 40 41 ATOM 41 O LIG 1 -1.480 -2.957 1.802 0.00 0.00 -0.387 OA ATOM 42 H LIG 1 -2.075 -3.373 1.155 0.00 0.00 +0.210 HD ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 C LIG 1 -0.109 -2.411 -0.189 0.00 0.00 +0.145 C BRANCH 43 44 ATOM 44 O LIG 1 0.995 -1.588 -0.563 0.00 0.00 -0.389 OA ATOM 45 H LIG 1 1.826 -1.914 -0.152 0.00 0.00 +0.210 HD ENDBRANCH 43 44 BRANCH 43 46 ATOM 46 C LIG 1 0.266 -3.910 -0.263 0.00 0.00 +0.037 C BRANCH 46 47 ATOM 47 C LIG 1 1.527 -4.420 0.466 0.00 0.00 -0.015 C ATOM 48 C LIG 1 1.667 -5.931 0.239 0.00 0.00 +0.007 C ATOM 49 C LIG 1 1.546 -4.132 1.965 0.00 0.00 +0.007 C ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 17