REMARK Name = BDB043397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.482 -0.516 -0.606 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -1.029 -1.736 -0.261 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.960 -2.046 0.700 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.717 0.023 -1.687 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.949 -2.432 -1.157 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -1.976 -3.944 -0.855 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -0.790 -4.749 -1.442 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -0.977 -6.240 -1.100 0.00 0.00 +0.003 C ATOM 9 C LIG 1 0.163 -7.105 -1.631 0.00 0.00 +0.000 C ATOM 10 C LIG 1 1.519 -6.605 -1.148 0.00 0.00 +0.000 C ATOM 11 C LIG 1 1.722 -5.140 -1.509 0.00 0.00 +0.000 C ATOM 12 C LIG 1 0.591 -4.260 -0.978 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -3.359 -1.770 -1.121 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 -4.140 -2.207 -2.240 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -3.668 -1.919 -3.042 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -4.156 -2.078 0.158 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 -5.402 -1.169 0.294 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 -4.951 0.270 0.559 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -5.786 1.236 0.045 0.00 0.00 -0.315 N ATOM 20 H LIG 1 -6.524 0.965 -0.592 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -3.932 0.540 1.187 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -5.440 2.645 0.131 0.00 0.00 +0.110 C BRANCH 22 23 ATOM 23 C LIG 1 -4.388 3.043 -0.903 0.00 0.00 +0.074 C BRANCH 23 24 ATOM 24 C LIG 1 -3.960 4.473 -0.710 0.00 0.00 +0.043 A ATOM 25 N LIG 1 -4.821 5.433 -1.126 0.00 0.00 -0.260 NA ATOM 26 C LIG 1 -4.446 6.719 -0.948 0.00 0.00 +0.111 A ATOM 27 C LIG 1 -3.249 7.100 -0.366 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -2.380 6.103 0.061 0.00 0.00 +0.003 A ATOM 29 C LIG 1 -2.738 4.769 -0.110 0.00 0.00 +0.023 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 30 ATOM 30 C LIG 1 -6.374 -1.692 1.387 0.00 0.00 -0.005 C ATOM 31 C LIG 1 -7.709 -0.942 1.389 0.00 0.00 +0.008 C ATOM 32 C LIG 1 -5.777 -1.692 2.798 0.00 0.00 +0.008 C ENDBRANCH 17 30 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 33 ATOM 33 C LIG 1 0.485 0.080 0.443 0.00 0.00 +0.205 C BRANCH 33 34 ATOM 34 O LIG 1 1.477 0.897 -0.194 0.00 0.00 -0.355 OA BRANCH 34 35 ATOM 35 C LIG 1 2.494 0.128 -0.854 0.00 0.00 +0.209 C BRANCH 35 36 ATOM 36 C LIG 1 3.856 0.239 -0.130 0.00 0.00 +0.245 C ATOM 37 N LIG 1 4.335 1.488 0.262 0.00 0.00 -0.299 N ATOM 38 C LIG 1 3.594 2.746 0.130 0.00 0.00 +0.110 C ATOM 39 C LIG 1 4.515 3.954 0.211 0.00 0.00 +0.050 C ATOM 40 C LIG 1 5.280 3.995 1.537 0.00 0.00 +0.124 C ATOM 41 C LIG 1 5.642 2.593 2.047 0.00 0.00 +0.050 C ATOM 42 C LIG 1 5.637 1.560 0.926 0.00 0.00 +0.110 C ATOM 43 O LIG 1 4.514 -0.789 0.068 0.00 0.00 -0.273 OA BRANCH 40 44 ATOM 44 O LIG 1 6.460 4.775 1.314 0.00 0.00 -0.351 OA BRANCH 44 45 ATOM 45 C LIG 1 6.952 5.397 2.496 0.00 0.00 +0.322 C BRANCH 45 46 ATOM 46 O LIG 1 8.141 6.134 2.235 0.00 0.00 -0.357 OA ATOM 47 C LIG 1 9.205 5.291 1.816 0.00 0.00 +0.196 C ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 40 44 ENDBRANCH 35 36 BRANCH 35 48 ATOM 48 C LIG 1 2.619 0.564 -2.324 0.00 0.00 +0.076 C BRANCH 48 49 ATOM 49 C LIG 1 2.859 -0.617 -3.239 0.00 0.00 -0.044 A ATOM 50 C LIG 1 4.161 -1.077 -3.479 0.00 0.00 +0.004 A ATOM 51 C LIG 1 4.378 -2.194 -4.288 0.00 0.00 +0.000 A ATOM 52 C LIG 1 3.297 -2.865 -4.859 0.00 0.00 +0.000 A ATOM 53 C LIG 1 1.998 -2.417 -4.625 0.00 0.00 +0.000 A ATOM 54 C LIG 1 1.780 -1.299 -3.818 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 35 48 ENDBRANCH 34 35 ENDBRANCH 33 34 BRANCH 33 55 ATOM 55 C LIG 1 -0.275 0.982 1.423 0.00 0.00 +0.041 C BRANCH 55 56 ATOM 56 C LIG 1 -1.028 0.248 2.537 0.00 0.00 +0.003 C BRANCH 56 58 ATOM 57 C LIG 1 -0.902 -1.048 4.691 0.00 0.00 +0.004 C ATOM 58 C LIG 1 -0.109 -0.466 3.529 0.00 0.00 -0.003 C ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 33 55 ENDBRANCH 1 33 TORSDOF 24