REMARK Name = BDB052463 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.840 -1.428 -0.037 0.00 0.00 +0.141 A ATOM 2 N LIG 1 -1.481 -1.345 -0.246 0.00 0.00 -0.335 N ATOM 3 H LIG 1 -0.921 -0.507 -0.249 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 -0.987 -2.604 -0.462 0.00 0.00 +0.108 A ATOM 5 C LIG 1 -2.101 -3.417 -0.372 0.00 0.00 +0.180 A ATOM 6 N LIG 1 -2.051 -4.757 -0.527 0.00 0.00 -0.233 NA ATOM 7 C LIG 1 -0.810 -5.232 -0.781 0.00 0.00 +0.134 A ATOM 8 C LIG 1 0.359 -4.473 -0.886 0.00 0.00 +0.093 A ATOM 9 C LIG 1 0.303 -3.076 -0.719 0.00 0.00 +0.076 A ATOM 10 N LIG 1 -3.227 -2.691 -0.113 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 -5.502 1.916 0.745 0.00 0.00 +0.029 A ATOM 12 C LIG 1 -4.116 2.096 0.599 0.00 0.00 +0.024 A ATOM 13 C LIG 1 -3.236 1.029 0.349 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -3.712 -0.277 0.224 0.00 0.00 +0.017 A ATOM 15 C LIG 1 -5.089 -0.476 0.352 0.00 0.00 +0.013 A ATOM 16 C LIG 1 -5.960 0.597 0.600 0.00 0.00 +0.024 A BRANCH 11 18 ATOM 17 C LIG 1 -5.824 4.227 1.533 0.00 0.00 +0.129 C ATOM 18 N LIG 1 -6.369 2.991 0.975 0.00 0.00 -0.336 N ATOM 19 C LIG 1 -7.770 2.720 1.295 0.00 0.00 +0.129 C ENDBRANCH 11 18 ENDBRANCH 1 14 BRANCH 9 20 ATOM 20 N LIG 1 1.350 -2.166 -0.795 0.00 0.00 -0.325 N ATOM 21 C LIG 1 1.803 -1.875 -2.175 0.00 0.00 +0.120 C ATOM 22 C LIG 1 2.874 -0.761 -2.141 0.00 0.00 +0.104 C ATOM 23 N LIG 1 4.080 -1.080 -1.335 0.00 0.00 -0.291 NA ATOM 24 C LIG 1 3.846 -2.244 -0.454 0.00 0.00 +0.104 C ATOM 25 C LIG 1 2.443 -2.318 0.195 0.00 0.00 +0.120 C BRANCH 23 26 ATOM 26 C LIG 1 4.559 0.093 -0.563 0.00 0.00 +0.181 C BRANCH 26 27 ATOM 27 C LIG 1 5.028 1.263 -1.442 0.00 0.00 +0.233 C ATOM 28 N LIG 1 5.615 2.371 -0.910 0.00 0.00 -0.264 N ATOM 29 H LIG 1 5.902 3.040 -1.614 0.00 0.00 +0.157 HD ATOM 30 O LIG 1 4.890 1.267 -2.672 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 5.902 2.791 0.358 0.00 0.00 +0.164 A ATOM 32 S LIG 1 5.500 1.938 1.774 0.00 0.00 -0.061 S ATOM 33 C LIG 1 6.204 3.174 2.727 0.00 0.00 +0.068 A ATOM 34 C LIG 1 6.692 4.160 1.900 0.00 0.00 +0.120 A ATOM 35 N LIG 1 6.512 3.938 0.549 0.00 0.00 -0.233 NA ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 9 20 BRANCH 8 36 ATOM 36 C LIG 1 1.579 -5.167 -1.163 0.00 0.00 +0.103 C ATOM 37 N LIG 1 2.567 -5.740 -1.370 0.00 0.00 -0.191 NA ENDBRANCH 8 36 TORSDOF 7