REMARK Name = BDB036586 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.861 0.632 -0.376 0.00 0.00 +0.125 A ATOM 2 C LIG 1 2.525 -0.531 -0.822 0.00 0.00 +0.004 A ATOM 3 C LIG 1 2.425 -1.729 -0.088 0.00 0.00 +0.057 A ATOM 4 C LIG 1 1.642 -1.701 1.062 0.00 0.00 +0.170 A ATOM 5 C LIG 1 0.961 -0.591 1.529 0.00 0.00 +0.068 A ATOM 6 C LIG 1 0.310 -1.072 2.699 0.00 0.00 +0.188 A ATOM 7 N LIG 1 0.609 -2.357 2.931 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 1.433 -2.750 1.896 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.085 0.608 0.798 0.00 0.00 +0.061 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.415 2.956 -0.725 0.00 0.00 +0.277 C ATOM 11 O LIG 1 2.026 1.746 -1.161 0.00 0.00 -0.495 OA ENDBRANCH 1 11 BRANCH 6 12 ATOM 12 N LIG 1 -0.544 -0.444 3.598 0.00 0.00 -0.196 N ATOM 13 H LIG 1 -0.915 -1.063 4.316 0.00 0.00 +0.175 HD BRANCH 12 14 ATOM 14 S LIG 1 -1.645 0.754 3.209 0.00 0.00 +0.081 S ATOM 15 O LIG 1 -2.647 0.757 4.257 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 -0.884 1.957 2.948 0.00 0.00 -0.150 OA BRANCH 14 17 ATOM 17 C LIG 1 -2.452 0.189 1.730 0.00 0.00 +0.191 A ATOM 18 C LIG 1 -2.579 1.021 0.616 0.00 0.00 +0.151 A ATOM 19 C LIG 1 -3.162 0.539 -0.558 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -3.678 -0.763 -0.633 0.00 0.00 -0.010 A ATOM 21 C LIG 1 -3.584 -1.575 0.508 0.00 0.00 +0.054 A ATOM 22 C LIG 1 -2.979 -1.115 1.689 0.00 0.00 +0.151 A BRANCH 20 23 ATOM 23 C LIG 1 -4.307 -1.217 -1.944 0.00 0.00 +0.174 C ATOM 24 O LIG 1 -5.384 -0.310 -2.251 0.00 0.00 -0.367 OA ATOM 25 C LIG 1 -6.677 -0.924 -2.226 0.00 0.00 +0.188 C ATOM 26 C LIG 1 -6.797 -1.950 -1.103 0.00 0.00 +0.188 C ATOM 27 O LIG 1 -5.871 -3.036 -1.246 0.00 0.00 -0.375 OA ATOM 28 C LIG 1 -4.734 -2.697 -2.054 0.00 0.00 +0.196 C ENDBRANCH 20 23 BRANCH 18 29 ATOM 29 O LIG 1 -2.098 2.300 0.577 0.00 0.00 -0.493 OA ATOM 30 C LIG 1 -3.117 3.231 0.950 0.00 0.00 +0.277 C ENDBRANCH 18 29 BRANCH 22 31 ATOM 31 O LIG 1 -2.874 -1.871 2.828 0.00 0.00 -0.493 OA ATOM 32 C LIG 1 -3.311 -3.225 2.783 0.00 0.00 +0.277 C ENDBRANCH 22 31 ENDBRANCH 14 17 ENDBRANCH 12 14 ENDBRANCH 6 12 BRANCH 2 33 ATOM 33 C LIG 1 3.389 -0.514 -2.068 0.00 0.00 +0.093 C BRANCH 33 34 ATOM 34 C LIG 1 4.786 -0.074 -1.795 0.00 0.00 +0.041 A ATOM 35 N LIG 1 5.762 -0.930 -1.359 0.00 0.00 -0.281 N ATOM 36 H LIG 1 5.685 -1.921 -1.160 0.00 0.00 +0.189 HD ATOM 37 N LIG 1 6.958 -0.345 -1.191 0.00 0.00 -0.178 NA ATOM 38 C LIG 1 6.724 0.931 -1.499 0.00 0.00 +0.066 A ATOM 39 C LIG 1 5.394 1.159 -1.893 0.00 0.00 +0.048 A BRANCH 38 40 ATOM 40 C LIG 1 7.817 2.028 -1.447 0.00 0.00 +0.040 C ATOM 41 C LIG 1 8.674 2.154 -0.213 0.00 0.00 +0.010 C ATOM 42 C LIG 1 7.642 3.201 -0.516 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 10