REMARK Name = BDB049043 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.433 0.673 1.593 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.350 0.601 0.353 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.517 -0.109 0.535 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.813 -0.325 1.482 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.077 1.168 -0.705 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.522 -0.213 -0.516 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.296 -1.543 -0.400 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.419 -2.811 -0.559 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.260 -4.087 -0.330 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.736 -4.708 -1.637 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.564 -5.123 -2.528 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.320 -4.254 -2.337 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -2.685 -2.836 -1.915 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.448 1.046 -0.566 0.00 0.00 +0.166 C BRANCH 14 15 ATOM 15 O LIG 1 -5.200 1.048 -1.791 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -4.543 1.061 -2.515 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.413 1.172 0.643 0.00 0.00 +0.176 C BRANCH 17 18 ATOM 18 O LIG 1 -4.677 1.303 1.864 0.00 0.00 -0.387 OA ATOM 19 H LIG 1 -4.161 2.128 1.806 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -6.503 2.279 0.527 0.00 0.00 +0.176 C BRANCH 20 21 ATOM 21 O LIG 1 -7.322 2.090 -0.638 0.00 0.00 -0.386 OA ATOM 22 H LIG 1 -6.771 1.623 -1.306 0.00 0.00 +0.210 HD ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 -5.976 3.730 0.537 0.00 0.00 +0.171 C BRANCH 23 24 ATOM 24 O LIG 1 -5.127 3.960 -0.591 0.00 0.00 -0.387 OA ATOM 25 H LIG 1 -5.669 3.774 -1.382 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 -7.107 4.771 0.517 0.00 0.00 +0.189 C BRANCH 26 27 ATOM 27 O LIG 1 -8.003 4.611 1.607 0.00 0.00 -0.392 OA ATOM 28 H LIG 1 -8.663 3.948 1.334 0.00 0.00 +0.210 HD ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 29 N LIG 1 0.898 1.038 1.119 0.00 0.00 -0.302 N ATOM 30 H LIG 1 0.950 1.901 0.590 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 1.816 0.057 0.796 0.00 0.00 +0.234 C ATOM 32 O LIG 1 1.649 -1.129 1.079 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 3.041 0.565 0.008 0.00 0.00 +0.163 C BRANCH 33 34 ATOM 34 N LIG 1 4.125 -0.384 0.221 0.00 0.00 -0.302 N ATOM 35 H LIG 1 3.982 -1.347 -0.080 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 4.941 -0.290 1.328 0.00 0.00 +0.231 C ATOM 37 O LIG 1 5.008 0.702 2.046 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 5.786 -1.562 1.572 0.00 0.00 +0.141 C BRANCH 38 39 ATOM 39 N LIG 1 5.066 -2.749 1.038 0.00 0.00 -0.320 NA ATOM 40 H LIG 1 5.595 -3.587 1.280 0.00 0.00 +0.119 HD ATOM 41 H LIG 1 4.180 -2.834 1.546 0.00 0.00 +0.119 HD ENDBRANCH 38 39 BRANCH 38 42 ATOM 42 C LIG 1 7.218 -1.404 1.002 0.00 0.00 +0.011 C ATOM 43 C LIG 1 8.132 -2.517 1.535 0.00 0.00 +0.009 C BRANCH 42 44 ATOM 44 C LIG 1 7.252 -1.336 -0.541 0.00 0.00 +0.002 C ATOM 45 C LIG 1 8.636 -1.053 -1.113 0.00 0.00 +0.004 C ENDBRANCH 42 44 ENDBRANCH 38 42 ENDBRANCH 36 38 ENDBRANCH 33 34 BRANCH 33 46 ATOM 46 C LIG 1 2.657 0.678 -1.474 0.00 0.00 +0.067 C BRANCH 46 47 ATOM 47 C LIG 1 3.722 1.345 -2.312 0.00 0.00 -0.045 A ATOM 48 C LIG 1 3.812 2.743 -2.365 0.00 0.00 +0.004 A ATOM 49 C LIG 1 4.808 3.358 -3.125 0.00 0.00 +0.000 A ATOM 50 C LIG 1 5.723 2.585 -3.836 0.00 0.00 +0.000 A ATOM 51 C LIG 1 5.645 1.194 -3.788 0.00 0.00 +0.000 A ATOM 52 C LIG 1 4.648 0.577 -3.030 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 33 46 ENDBRANCH 31 33 ENDBRANCH 1 29 BRANCH 1 53 ATOM 53 C LIG 1 -0.977 1.708 2.583 0.00 0.00 +0.031 C BRANCH 53 55 ATOM 54 C LIG 1 -0.758 2.746 4.869 0.00 0.00 +0.004 C ATOM 55 C LIG 1 -0.165 1.754 3.880 0.00 0.00 -0.001 C ENDBRANCH 53 55 ENDBRANCH 1 53 TORSDOF 25