REMARK Name = BDB044142 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.349 0.735 1.230 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.972 0.082 0.628 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.239 0.851 1.243 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.633 -0.040 0.316 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.268 -0.705 -0.656 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.061 -0.526 -0.146 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 3.295 0.150 -1.533 0.00 0.00 +0.156 C BRANCH 7 8 ATOM 8 O LIG 1 2.158 0.161 -2.394 0.00 0.00 -0.388 OA ATOM 9 H LIG 1 1.393 -0.232 -1.919 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 3.947 1.534 -1.525 0.00 0.00 +0.199 C BRANCH 10 11 ATOM 11 S LIG 1 3.198 2.735 -0.442 0.00 0.00 -0.026 S ATOM 12 O LIG 1 1.801 2.891 -0.793 0.00 0.00 -0.174 OA ATOM 13 O LIG 1 3.536 2.358 0.924 0.00 0.00 -0.174 OA BRANCH 11 15 ATOM 14 C LIG 1 5.537 4.193 -0.615 0.00 0.00 +0.031 C ATOM 15 C LIG 1 4.027 4.296 -0.792 0.00 0.00 +0.124 C ATOM 16 C LIG 1 3.667 4.839 -2.171 0.00 0.00 +0.031 C ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 2.863 -2.062 -0.258 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 4.133 -2.885 0.055 0.00 0.00 -0.009 C ATOM 19 C LIG 1 3.797 -4.380 0.140 0.00 0.00 +0.003 C ATOM 20 C LIG 1 4.995 -5.222 0.592 0.00 0.00 +0.000 C ATOM 21 C LIG 1 6.345 -4.563 0.318 0.00 0.00 +0.000 C ATOM 22 C LIG 1 6.324 -3.763 -0.976 0.00 0.00 +0.000 C ATOM 23 C LIG 1 5.262 -2.657 -0.965 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -1.726 0.416 0.838 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -1.990 -0.558 0.939 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -2.380 1.145 -0.130 0.00 0.00 +0.234 C ATOM 27 O LIG 1 -1.936 2.197 -0.588 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.731 0.554 -0.594 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 -4.394 1.591 -1.385 0.00 0.00 -0.269 N ATOM 30 H LIG 1 -3.811 2.101 -2.040 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 -5.379 2.364 -0.851 0.00 0.00 +0.401 C ATOM 32 O LIG 1 -6.001 2.103 0.167 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 -5.541 3.457 -1.629 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 -6.521 4.471 -1.289 0.00 0.00 +0.107 C ATOM 35 C LIG 1 -6.194 5.135 0.053 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -7.944 3.901 -1.314 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -6.394 5.524 -2.400 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 -3.539 -0.716 -1.439 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 -3.509 -1.989 -0.621 0.00 0.00 -0.045 A ATOM 40 C LIG 1 -4.641 -2.400 0.097 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -4.610 -3.566 0.864 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -3.449 -4.335 0.917 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -2.323 -3.942 0.199 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -2.354 -2.781 -0.573 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 -0.126 0.468 2.731 0.00 0.00 +0.067 C BRANCH 45 46 ATOM 46 C LIG 1 -0.354 -0.961 3.174 0.00 0.00 -0.045 A ATOM 47 C LIG 1 -1.635 -1.395 3.543 0.00 0.00 +0.004 A ATOM 48 C LIG 1 -1.853 -2.717 3.931 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -0.792 -3.620 3.959 0.00 0.00 +0.000 A ATOM 50 C LIG 1 0.487 -3.200 3.603 0.00 0.00 +0.000 A ATOM 51 C LIG 1 0.706 -1.877 3.214 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 18