REMARK Name = BDB050675 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.403 0.683 -2.120 0.00 0.00 +0.176 C ATOM 2 C LIG 1 1.042 0.422 -2.784 0.00 0.00 +0.238 C ATOM 3 O LIG 1 0.679 1.065 -3.773 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.334 -0.702 -2.350 0.00 0.00 -0.285 N ATOM 5 C LIG 1 0.523 -1.899 -3.181 0.00 0.00 +0.078 C ATOM 6 C LIG 1 -0.819 -2.631 -3.131 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -1.804 -1.478 -3.110 0.00 0.00 +0.034 C ATOM 8 C LIG 1 1.669 -2.808 -2.732 0.00 0.00 +0.041 C ATOM 9 C LIG 1 3.018 -2.441 -3.356 0.00 0.00 +0.109 C ATOM 10 N LIG 1 3.760 -1.431 -2.607 0.00 0.00 -0.299 N ATOM 11 C LIG 1 4.537 -1.729 -1.491 0.00 0.00 +0.213 C ATOM 12 O LIG 1 4.961 -0.845 -0.741 0.00 0.00 -0.276 OA ATOM 13 C LIG 1 4.840 -3.178 -1.204 0.00 0.00 +0.109 C ATOM 14 C LIG 1 -1.115 -0.467 -2.191 0.00 0.00 +0.162 C ATOM 15 C LIG 1 3.511 -0.015 -2.935 0.00 0.00 +0.139 C ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 1.751 1.098 0.217 0.00 0.00 +0.230 C ATOM 17 N LIG 1 2.479 0.366 -0.696 0.00 0.00 -0.301 N ATOM 18 H LIG 1 3.404 0.075 -0.379 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 0.779 1.778 -0.113 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 2.226 0.919 1.681 0.00 0.00 +0.137 C ATOM 21 C LIG 1 1.614 -0.366 2.236 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 2.262 2.084 3.839 0.00 0.00 +0.101 C ATOM 23 N LIG 1 1.902 2.142 2.434 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 0.903 2.345 2.334 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 14 25 ATOM 25 C LIG 1 -1.573 -0.673 -0.732 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -1.696 0.499 -0.011 0.00 0.00 -0.303 N ATOM 27 H LIG 1 -0.967 1.191 -0.194 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 -1.791 -1.783 -0.248 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 -2.271 0.479 1.326 0.00 0.00 +0.134 C BRANCH 29 30 ATOM 30 C LIG 1 -3.780 0.249 1.272 0.00 0.00 -0.023 A ATOM 31 C LIG 1 -4.369 -0.748 2.069 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -5.748 -0.962 2.042 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.559 -0.182 1.219 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.992 0.811 0.422 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.613 1.026 0.449 0.00 0.00 +0.006 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 C LIG 1 -1.931 1.724 2.142 0.00 0.00 -0.023 A ATOM 37 C LIG 1 -1.733 1.604 3.529 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -1.444 2.724 4.312 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -1.353 3.982 3.721 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -1.560 4.122 2.350 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -1.856 3.004 1.567 0.00 0.00 +0.006 A ENDBRANCH 29 36 ENDBRANCH 26 29 ENDBRANCH 14 25 TORSDOF 7