REMARK Name = BDB036707 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.727 1.264 -2.141 0.00 0.00 +0.142 A ATOM 2 C LIG 1 3.196 0.153 -1.385 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.313 -0.884 -1.046 0.00 0.00 +0.076 A ATOM 4 C LIG 1 0.995 -0.754 -1.476 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.506 0.314 -2.201 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -0.866 -0.002 -2.389 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -1.176 -1.172 -1.825 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 -0.007 -1.645 -1.258 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.386 1.355 -2.551 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.282 3.361 -3.155 0.00 0.00 +0.277 C ATOM 11 O LIG 1 3.690 2.207 -2.430 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.552 0.165 -0.965 0.00 0.00 -0.297 N ATOM 13 H LIG 1 5.109 0.764 -1.577 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 5.166 -0.517 0.028 0.00 0.00 +0.119 A ATOM 15 N LIG 1 4.532 -0.973 1.155 0.00 0.00 -0.264 N ATOM 16 H LIG 1 3.558 -0.859 1.403 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 5.343 -1.608 2.021 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.542 -1.497 1.445 0.00 0.00 +0.068 A ATOM 19 C LIG 1 6.496 -0.817 0.214 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 7.836 -2.075 2.073 0.00 0.00 +0.040 C ATOM 21 C LIG 1 8.135 -1.799 3.525 0.00 0.00 +0.010 C ATOM 22 C LIG 1 8.954 -1.138 2.456 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -1.769 0.813 -3.057 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -1.517 1.770 -3.279 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -3.426 0.562 -3.073 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -3.997 1.787 -3.603 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -3.654 -0.700 -3.745 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.884 0.481 -1.366 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -4.679 -0.553 -0.870 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -5.002 -0.602 0.495 0.00 0.00 +0.052 A ATOM 31 C LIG 1 -4.514 0.358 1.392 0.00 0.00 -0.035 A ATOM 32 C LIG 1 -3.719 1.394 0.880 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -3.435 1.475 -0.489 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -4.789 0.316 2.887 0.00 0.00 +0.047 C ATOM 35 C LIG 1 -6.049 -0.426 3.326 0.00 0.00 +0.168 C ATOM 36 O LIG 1 -5.684 -1.798 3.546 0.00 0.00 -0.379 OA ATOM 37 C LIG 1 -4.254 -1.886 3.604 0.00 0.00 +0.160 C ATOM 38 C LIG 1 -3.719 -0.469 3.625 0.00 0.00 +0.038 C ENDBRANCH 31 34 BRANCH 29 39 ATOM 39 O LIG 1 -5.260 -1.472 -1.700 0.00 0.00 -0.493 OA ATOM 40 C LIG 1 -4.680 -2.767 -1.534 0.00 0.00 +0.277 C ENDBRANCH 29 39 BRANCH 33 41 ATOM 41 O LIG 1 -2.658 2.515 -0.935 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 -3.394 3.742 -0.911 0.00 0.00 +0.277 C ENDBRANCH 33 41 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10