REMARK Name = BDB036488 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.641 -0.272 -1.984 0.00 0.00 +0.142 A ATOM 2 C LIG 1 1.567 -0.822 -1.059 0.00 0.00 +0.078 A ATOM 3 C LIG 1 1.135 -1.781 -0.135 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -0.213 -2.129 -0.165 0.00 0.00 +0.171 A ATOM 5 C LIG 1 -1.152 -1.599 -1.032 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -2.358 -2.251 -0.652 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -2.148 -3.134 0.332 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 -0.806 -3.045 0.643 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 -0.711 -0.657 -1.981 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 0.279 1.334 -3.717 0.00 0.00 +0.277 C ATOM 11 O LIG 1 1.186 0.636 -2.870 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 2.909 -0.361 -1.113 0.00 0.00 -0.297 N ATOM 13 H LIG 1 3.050 0.166 -1.976 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 3.854 -0.349 -0.140 0.00 0.00 +0.121 A ATOM 15 N LIG 1 5.173 -0.055 -0.421 0.00 0.00 -0.253 N ATOM 16 C LIG 1 5.748 0.217 -1.717 0.00 0.00 +0.174 C ATOM 17 N LIG 1 5.976 -0.060 0.662 0.00 0.00 -0.175 NA ATOM 18 C LIG 1 5.147 -0.356 1.663 0.00 0.00 +0.068 A ATOM 19 C LIG 1 3.821 -0.541 1.225 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 5.651 -0.457 3.130 0.00 0.00 +0.040 C ATOM 21 C LIG 1 4.792 0.036 4.265 0.00 0.00 +0.010 C ATOM 22 C LIG 1 5.026 -1.438 4.088 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -3.657 -2.120 -1.131 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -4.339 -2.684 -0.625 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -4.344 -0.678 -1.639 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -3.757 -0.363 -2.925 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -5.780 -0.837 -1.531 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.865 0.524 -0.420 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -4.076 0.237 0.944 0.00 0.00 +0.150 A ATOM 30 C LIG 1 -3.665 1.168 1.907 0.00 0.00 +0.048 A ATOM 31 C LIG 1 -3.047 2.360 1.527 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -2.853 2.643 0.180 0.00 0.00 +0.048 A ATOM 33 C LIG 1 -3.284 1.741 -0.795 0.00 0.00 +0.150 A BRANCH 29 34 ATOM 34 O LIG 1 -4.690 -0.947 1.254 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -4.695 -1.359 2.616 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 33 36 ATOM 36 O LIG 1 -3.043 2.087 -2.095 0.00 0.00 -0.493 OA ATOM 37 C LIG 1 -4.136 2.843 -2.625 0.00 0.00 +0.277 C ENDBRANCH 33 36 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 9