REMARK Name = BDB022853 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.710 2.412 -0.972 0.00 0.00 +0.028 C ATOM 2 C LIG 1 -1.436 2.215 -0.146 0.00 0.00 +0.078 C ATOM 3 N LIG 1 -1.373 0.962 0.636 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -2.527 0.602 1.355 0.00 0.00 +0.220 C ATOM 5 O LIG 1 -2.725 0.980 2.506 0.00 0.00 -0.275 OA ATOM 6 C LIG 1 -0.179 0.922 1.492 0.00 0.00 +0.163 C ATOM 7 C LIG 1 1.104 1.225 0.756 0.00 0.00 +0.067 A ATOM 8 C LIG 1 1.069 1.923 -0.435 0.00 0.00 -0.005 A ATOM 9 C LIG 1 2.296 2.174 -1.003 0.00 0.00 +0.120 A ATOM 10 N LIG 1 3.464 1.803 -0.449 0.00 0.00 -0.223 NA ATOM 11 C LIG 1 3.406 1.153 0.720 0.00 0.00 +0.216 A ATOM 12 N LIG 1 2.262 0.844 1.342 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 -0.218 2.304 -1.094 0.00 0.00 +0.060 C ENDROOT BRANCH 4 14 ATOM 14 C LIG 1 -3.418 -0.409 0.622 0.00 0.00 +0.085 C ATOM 15 C LIG 1 -4.823 -0.492 1.271 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -5.391 -1.922 1.148 0.00 0.00 +0.093 C ATOM 17 N LIG 1 -4.564 -2.913 1.857 0.00 0.00 -0.305 NA ATOM 18 C LIG 1 -4.897 -4.270 1.435 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -3.123 -2.644 1.788 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -2.722 -1.784 0.591 0.00 0.00 +0.029 C BRANCH 15 21 ATOM 21 C LIG 1 -5.755 0.564 0.691 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -6.289 0.461 -0.603 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.123 1.460 -1.110 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.431 2.575 -0.334 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.902 2.695 0.948 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.068 1.698 1.457 0.00 0.00 +0.004 A ENDBRANCH 15 21 ENDBRANCH 4 14 BRANCH 11 27 ATOM 27 N LIG 1 4.554 0.746 1.370 0.00 0.00 -0.310 N ATOM 28 H LIG 1 4.259 0.073 2.068 0.00 0.00 +0.149 HD BRANCH 27 29 ATOM 29 C LIG 1 5.745 0.375 0.609 0.00 0.00 +0.078 C ATOM 30 C LIG 1 5.468 -0.716 -0.432 0.00 0.00 +0.057 C ATOM 31 C LIG 1 6.781 -1.096 -1.129 0.00 0.00 +0.071 C ATOM 32 C LIG 1 6.605 -2.098 -2.309 0.00 0.00 +0.035 C ATOM 33 C LIG 1 6.896 -3.247 -1.330 0.00 0.00 +0.006 C ATOM 34 C LIG 1 7.592 -2.224 -0.417 0.00 0.00 +0.035 C ATOM 35 O LIG 1 7.582 0.070 -1.457 0.00 0.00 -0.373 OA ATOM 36 C LIG 1 6.940 1.341 -1.392 0.00 0.00 +0.162 C ATOM 37 C LIG 1 6.474 1.598 0.031 0.00 0.00 +0.050 C ENDBRANCH 27 29 ENDBRANCH 11 27 TORSDOF 4