REMARK Name = BDB036653 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.860 0.474 -1.441 0.00 0.00 +0.142 A ATOM 2 C LIG 1 2.535 0.119 -0.243 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.435 0.951 0.880 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.659 2.101 0.751 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.982 2.480 -0.395 0.00 0.00 +0.068 A ATOM 6 C LIG 1 0.341 3.692 -0.015 0.00 0.00 +0.188 A ATOM 7 N LIG 1 0.642 4.029 1.245 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 1.451 3.020 1.727 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.095 1.650 -1.527 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.347 -0.134 -3.697 0.00 0.00 +0.277 C ATOM 11 O LIG 1 2.021 -0.423 -2.477 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 3.326 -1.060 -0.252 0.00 0.00 -0.297 N ATOM 13 H LIG 1 3.012 -1.689 -0.994 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 4.328 -1.448 0.567 0.00 0.00 +0.119 A ATOM 15 N LIG 1 5.139 -0.582 1.254 0.00 0.00 -0.264 N ATOM 16 H LIG 1 5.118 0.429 1.235 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 6.082 -1.190 1.998 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 5.901 -2.481 1.716 0.00 0.00 +0.068 A ATOM 19 C LIG 1 4.835 -2.701 0.824 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 6.770 -3.608 2.329 0.00 0.00 +0.040 C ATOM 21 C LIG 1 8.272 -3.481 2.289 0.00 0.00 +0.010 C ATOM 22 C LIG 1 7.585 -4.492 1.418 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -0.507 4.540 -0.717 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -0.870 5.313 -0.161 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -1.630 4.048 -1.858 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -2.624 5.099 -1.948 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -0.887 3.665 -3.040 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.439 2.636 -1.142 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.583 1.447 -1.859 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -3.164 0.325 -1.256 0.00 0.00 +0.059 A ATOM 31 C LIG 1 -3.663 0.370 0.055 0.00 0.00 +0.026 A ATOM 32 C LIG 1 -3.547 1.595 0.744 0.00 0.00 +0.059 A ATOM 33 C LIG 1 -2.941 2.723 0.168 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -4.286 -0.813 0.683 0.00 0.00 +0.160 A ATOM 35 N LIG 1 -4.405 -1.931 -0.059 0.00 0.00 -0.235 NA ATOM 36 C LIG 1 -4.971 -2.997 0.541 0.00 0.00 +0.118 A ATOM 37 C LIG 1 -5.412 -2.998 1.847 0.00 0.00 -0.014 A ATOM 38 C LIG 1 -6.065 -4.182 2.471 0.00 0.00 +0.047 C ATOM 39 C LIG 1 -5.257 -1.801 2.510 0.00 0.00 +0.118 A ATOM 40 N LIG 1 -4.699 -0.704 1.961 0.00 0.00 -0.235 NA ENDBRANCH 31 34 BRANCH 29 41 ATOM 41 O LIG 1 -2.116 1.283 -3.133 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 -3.149 1.552 -4.085 0.00 0.00 +0.277 C ENDBRANCH 29 41 BRANCH 33 43 ATOM 43 O LIG 1 -2.821 3.925 0.813 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -3.099 3.965 2.209 0.00 0.00 +0.277 C ENDBRANCH 33 43 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10