REMARK Name = BDB050550 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.191 0.996 -1.580 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.680 0.341 -0.475 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.038 0.410 -0.660 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.437 0.669 -1.556 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.192 -0.100 0.567 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.984 -0.141 0.306 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -4.283 -0.492 -0.449 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -5.199 -1.228 0.275 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -5.111 -1.191 1.282 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -4.473 -0.140 -1.614 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -6.553 -1.419 -0.232 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -7.434 -0.224 0.189 0.00 0.00 +0.231 C ATOM 13 O LIG 1 -7.100 0.610 1.027 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -8.661 -0.146 -0.409 0.00 0.00 -0.328 N ATOM 15 H LIG 1 -9.187 0.697 -0.215 0.00 0.00 +0.145 HD ATOM 16 H LIG 1 -8.821 -0.581 -1.308 0.00 0.00 +0.145 HD ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C LIG 1 -7.143 -2.783 0.170 0.00 0.00 +0.034 C BRANCH 17 18 ATOM 18 C LIG 1 -7.023 -3.210 1.651 0.00 0.00 -0.015 C ATOM 19 C LIG 1 -7.555 -4.639 1.814 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -7.766 -2.284 2.612 0.00 0.00 +0.007 C ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -3.229 0.821 1.479 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -3.804 2.181 1.054 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 -4.059 3.075 2.272 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 -4.749 4.395 1.926 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 -3.922 5.247 1.076 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 -3.846 4.827 0.152 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 -4.399 6.137 0.936 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 1.617 0.867 -1.254 0.00 0.00 -0.302 N ATOM 29 H LIG 1 1.930 1.518 -0.543 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 2.309 -0.329 -1.284 0.00 0.00 +0.234 C ATOM 31 O LIG 1 1.874 -1.363 -1.778 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 3.727 -0.242 -0.681 0.00 0.00 +0.163 C BRANCH 32 33 ATOM 33 N LIG 1 4.200 -1.606 -0.426 0.00 0.00 -0.303 N ATOM 34 H LIG 1 4.063 -2.272 -1.179 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 5.003 -2.075 0.568 0.00 0.00 +0.216 C ATOM 36 O LIG 1 5.506 -3.191 0.432 0.00 0.00 -0.276 OA BRANCH 35 37 ATOM 37 C LIG 1 5.188 -1.239 1.831 0.00 0.00 +0.069 C ATOM 38 C LIG 1 6.390 -1.727 2.638 0.00 0.00 +0.017 C ATOM 39 C LIG 1 3.923 -1.315 2.686 0.00 0.00 +0.017 C ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 4.637 0.505 -1.673 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 5.957 0.928 -1.074 0.00 0.00 -0.045 A ATOM 42 C LIG 1 7.084 0.099 -1.183 0.00 0.00 +0.012 A ATOM 43 C LIG 1 8.311 0.458 -0.602 0.00 0.00 -0.018 A ATOM 44 C LIG 1 8.412 1.680 0.101 0.00 0.00 -0.018 A ATOM 45 C LIG 1 9.640 2.039 0.683 0.00 0.00 +0.008 A ATOM 46 C LIG 1 10.749 1.199 0.580 0.00 0.00 +0.001 A ATOM 47 C LIG 1 10.649 -0.005 -0.111 0.00 0.00 +0.001 A ATOM 48 C LIG 1 7.284 2.510 0.199 0.00 0.00 +0.009 A ATOM 49 C LIG 1 9.437 -0.374 -0.699 0.00 0.00 +0.008 A ATOM 50 C LIG 1 6.069 2.138 -0.381 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 51 ATOM 51 C LIG 1 -0.209 0.821 -3.073 0.00 0.00 +0.015 C ATOM 52 C LIG 1 0.629 1.772 -3.948 0.00 0.00 +0.010 C BRANCH 51 54 ATOM 53 C LIG 1 -1.028 -1.637 -3.028 0.00 0.00 +0.004 C ATOM 54 C LIG 1 -0.180 -0.580 -3.714 0.00 0.00 +0.002 C ENDBRANCH 51 54 ENDBRANCH 1 51 TORSDOF 20