REMARK Name = BDB050975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.204 -0.233 0.459 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.956 0.492 0.665 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.987 1.431 0.286 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.449 -1.278 1.060 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.157 0.354 -0.599 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 2.487 -0.204 -0.381 0.00 0.00 -0.302 N ATOM 7 H LIG 1 2.515 -1.155 -0.028 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 3.618 0.396 -0.882 0.00 0.00 +0.231 C ATOM 9 O LIG 1 3.558 1.452 -1.513 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 4.933 -0.392 -0.680 0.00 0.00 +0.145 C ATOM 11 N LIG 1 6.078 0.478 -1.026 0.00 0.00 -0.301 NA ATOM 12 H LIG 1 5.890 0.934 -1.919 0.00 0.00 +0.123 HD ATOM 13 C LIG 1 7.308 -0.307 -1.094 0.00 0.00 +0.117 C ATOM 14 C LIG 1 7.543 -1.146 0.141 0.00 0.00 -0.030 A ATOM 15 C LIG 1 6.484 -1.458 1.015 0.00 0.00 -0.041 A ATOM 16 C LIG 1 6.723 -2.253 2.144 0.00 0.00 +0.004 A ATOM 17 C LIG 1 7.998 -2.759 2.391 0.00 0.00 +0.000 A ATOM 18 C LIG 1 9.044 -2.469 1.517 0.00 0.00 +0.000 A ATOM 19 C LIG 1 8.819 -1.669 0.397 0.00 0.00 +0.005 A ATOM 20 C LIG 1 5.104 -0.891 0.764 0.00 0.00 +0.063 C ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 21 ATOM 21 C LIG 1 0.632 0.107 -2.024 0.00 0.00 +0.058 C BRANCH 21 23 ATOM 22 C LIG 1 1.381 -1.790 -3.497 0.00 0.00 +0.004 C ATOM 23 C LIG 1 0.673 -1.340 -2.453 0.00 0.00 -0.032 C ENDBRANCH 21 23 ENDBRANCH 5 21 ENDBRANCH 1 5 BRANCH 2 24 ATOM 24 C LIG 1 -1.858 0.162 1.762 0.00 0.00 +0.104 C BRANCH 24 25 ATOM 25 C LIG 1 -2.668 -1.166 1.593 0.00 0.00 +0.163 C BRANCH 25 26 ATOM 26 O LIG 1 -3.921 -1.125 2.303 0.00 0.00 -0.387 OA ATOM 27 H LIG 1 -3.709 -1.150 3.254 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -2.947 -1.708 0.165 0.00 0.00 +0.145 C BRANCH 28 29 ATOM 29 O LIG 1 -3.570 -2.992 0.335 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 -4.294 -2.840 0.975 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 -3.872 -0.832 -0.690 0.00 0.00 +0.037 C BRANCH 31 32 ATOM 32 C LIG 1 -4.247 -1.345 -2.100 0.00 0.00 -0.015 C ATOM 33 C LIG 1 -5.208 -2.534 -2.086 0.00 0.00 +0.007 C ATOM 34 C LIG 1 -3.026 -1.655 -2.962 0.00 0.00 +0.007 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 24 25 BRANCH 24 35 ATOM 35 C LIG 1 -2.627 1.393 2.310 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -3.717 2.046 1.435 0.00 0.00 -0.009 C ATOM 37 C LIG 1 -3.115 2.884 0.286 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -4.060 3.986 -0.179 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -4.340 4.992 0.937 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -4.287 4.371 2.333 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -4.676 2.898 2.306 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 24 35 ENDBRANCH 2 24 TORSDOF 14