REMARK Name = BDB025087 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.288 -0.795 0.621 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.017 -1.398 0.622 0.00 0.00 -0.234 N ATOM 3 C LIG 1 3.896 -2.874 0.706 0.00 0.00 +0.082 C ATOM 4 C LIG 1 4.296 -3.390 2.100 0.00 0.00 +0.028 C ATOM 5 C LIG 1 2.496 -3.431 0.399 0.00 0.00 +0.027 C ATOM 6 C LIG 1 1.851 -2.663 -0.731 0.00 0.00 +0.041 C ATOM 7 C LIG 1 1.741 -1.232 -0.295 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.591 -0.460 -0.564 0.00 0.00 +0.096 A ATOM 9 N LIG 1 -0.561 -0.833 -1.209 0.00 0.00 -0.213 NA ATOM 10 C LIG 1 -1.340 0.220 -1.173 0.00 0.00 +0.219 A ATOM 11 N LIG 1 -0.718 1.295 -0.579 0.00 0.00 -0.307 N ATOM 12 C LIG 1 0.528 0.872 -0.165 0.00 0.00 +0.071 A ATOM 13 C LIG 1 1.591 1.496 0.490 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.733 0.724 0.745 0.00 0.00 +0.026 A ATOM 15 C LIG 1 2.832 -0.623 0.365 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.524 0.403 0.510 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.286 2.635 -0.466 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -1.472 3.093 0.990 0.00 0.00 +0.040 C ATOM 19 C LIG 1 -2.259 4.412 1.073 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -2.014 5.348 -0.121 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -0.654 5.102 -0.765 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -0.525 3.677 -1.308 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -3.733 4.130 1.268 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.365 4.333 2.292 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.321 3.581 0.191 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -5.217 3.328 0.499 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.613 -1.157 0.692 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.298 -1.714 0.715 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -2.673 0.201 -1.772 0.00 0.00 -0.174 N ATOM 30 C LIG 1 -2.781 -0.489 -3.070 0.00 0.00 +0.161 C BRANCH 29 31 ATOM 31 S LIG 1 -3.888 -0.172 -0.631 0.00 0.00 +0.077 S ATOM 32 O LIG 1 -5.172 -0.035 -1.295 0.00 0.00 -0.150 OA ATOM 33 O LIG 1 -3.640 0.564 0.594 0.00 0.00 -0.150 OA BRANCH 31 34 ATOM 34 C LIG 1 -3.659 -1.902 -0.274 0.00 0.00 +0.109 A ATOM 35 C LIG 1 -2.776 -2.288 0.739 0.00 0.00 +0.029 A ATOM 36 C LIG 1 -2.625 -3.641 1.042 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -3.368 -4.599 0.350 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.268 -4.209 -0.643 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -4.423 -2.857 -0.953 0.00 0.00 +0.029 A ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 7