REMARK Name = BDB033853 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.133 -0.167 -0.884 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.256 0.324 -1.510 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.436 0.024 -2.462 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.021 -0.134 0.338 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.429 0.727 -0.745 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -3.370 -0.491 -0.642 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -4.273 -0.416 0.395 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -4.362 0.454 0.901 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -3.341 -1.417 -1.451 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -5.399 -1.333 0.490 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 C LIG 1 -6.539 -0.737 -0.337 0.00 0.00 -0.023 A ATOM 12 C LIG 1 -7.241 0.405 0.092 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -8.251 0.957 -0.696 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -8.568 0.385 -1.927 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -7.874 -0.740 -2.370 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -6.863 -1.295 -1.584 0.00 0.00 +0.006 A ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 C LIG 1 -5.761 -1.649 1.945 0.00 0.00 -0.023 A ATOM 18 C LIG 1 -7.023 -2.181 2.272 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -7.350 -2.506 3.591 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.414 -2.328 4.606 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -5.148 -1.838 4.301 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.820 -1.512 2.982 0.00 0.00 +0.006 A ENDBRANCH 10 17 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -3.170 1.879 -1.436 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 -2.345 3.169 -1.445 0.00 0.00 +0.003 C BRANCH 24 25 ATOM 25 C LIG 1 -3.057 4.346 -2.122 0.00 0.00 +0.015 C BRANCH 25 26 ATOM 26 C LIG 1 -3.425 4.137 -3.593 0.00 0.00 +0.077 C BRANCH 26 27 ATOM 27 N LIG 1 -2.271 3.769 -4.401 0.00 0.00 -0.330 NA ATOM 28 H LIG 1 -1.545 4.480 -4.312 0.00 0.00 +0.118 HD ATOM 29 H LIG 1 -2.536 3.756 -5.385 0.00 0.00 +0.118 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 0.932 -0.762 -1.834 0.00 0.00 +0.162 C BRANCH 30 32 ATOM 31 C LIG 1 3.162 0.068 -1.161 0.00 0.00 +0.234 C ATOM 32 N LIG 1 2.178 -0.897 -1.080 0.00 0.00 -0.302 N ATOM 33 H LIG 1 2.078 -1.378 -0.194 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 3.168 0.952 -2.017 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 4.233 -0.022 -0.058 0.00 0.00 +0.166 C BRANCH 35 37 ATOM 36 C LIG 1 6.564 -0.023 -0.889 0.00 0.00 +0.213 C ATOM 37 N LIG 1 5.428 0.666 -0.535 0.00 0.00 -0.304 N ATOM 38 H LIG 1 5.292 1.599 -0.909 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 6.699 -1.230 -0.711 0.00 0.00 -0.276 OA BRANCH 36 41 ATOM 40 C LIG 1 8.874 0.093 -1.889 0.00 0.00 +0.013 C ATOM 41 C LIG 1 7.631 0.869 -1.492 0.00 0.00 +0.092 C ENDBRANCH 36 41 ENDBRANCH 35 37 BRANCH 35 42 ATOM 42 C LIG 1 3.670 0.590 1.230 0.00 0.00 +0.106 C BRANCH 42 43 ATOM 43 C LIG 1 4.692 0.783 2.309 0.00 0.00 +0.113 A ATOM 44 N LIG 1 5.383 -0.225 2.947 0.00 0.00 -0.331 N ATOM 45 C LIG 1 5.254 -1.645 2.722 0.00 0.00 +0.150 C ATOM 46 C LIG 1 6.249 0.351 3.850 0.00 0.00 +0.069 A ATOM 47 C LIG 1 6.006 1.715 3.733 0.00 0.00 +0.089 A ATOM 48 C LIG 1 6.719 2.617 4.535 0.00 0.00 +0.030 A ATOM 49 C LIG 1 7.669 2.116 5.433 0.00 0.00 +0.002 A ATOM 50 C LIG 1 7.905 0.744 5.527 0.00 0.00 +0.002 A ATOM 51 C LIG 1 7.199 -0.171 4.737 0.00 0.00 +0.028 A ATOM 52 N LIG 1 5.047 1.962 2.786 0.00 0.00 -0.232 NA ENDBRANCH 42 43 ENDBRANCH 35 42 ENDBRANCH 31 35 ENDBRANCH 30 32 BRANCH 30 53 ATOM 53 C LIG 1 0.487 -2.091 -2.495 0.00 0.00 +0.015 C ATOM 54 C LIG 1 1.289 -2.301 -3.790 0.00 0.00 +0.010 C BRANCH 53 55 ATOM 55 C LIG 1 0.621 -3.362 -1.626 0.00 0.00 +0.002 C ATOM 56 C LIG 1 -0.247 -3.379 -0.379 0.00 0.00 +0.004 C ENDBRANCH 53 55 ENDBRANCH 30 53 ENDBRANCH 1 30 TORSDOF 19