REMARK Name = BDB050915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.077 -0.942 0.175 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.082 0.900 -1.500 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.466 0.218 -2.043 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -0.632 0.419 -0.322 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.584 0.974 0.231 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -0.876 1.867 -2.277 0.00 0.00 +0.163 C BRANCH 6 9 ATOM 7 N LIG 1 -2.854 1.890 -3.749 0.00 0.00 -0.301 N ATOM 8 H LIG 1 -2.688 2.889 -3.806 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -1.926 1.096 -3.116 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -1.934 -0.134 -3.200 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -3.759 1.354 -4.770 0.00 0.00 +0.179 C ATOM 12 C LIG 1 -4.947 0.653 -4.126 0.00 0.00 +0.040 C BRANCH 11 13 ATOM 13 C LIG 1 -4.266 2.463 -5.710 0.00 0.00 +0.327 C ATOM 14 O LIG 1 -5.008 2.274 -6.666 0.00 0.00 -0.249 OA BRANCH 13 16 ATOM 15 C LIG 1 -4.248 4.770 -6.144 0.00 0.00 +0.280 C ATOM 16 O LIG 1 -3.796 3.691 -5.323 0.00 0.00 -0.467 OA ENDBRANCH 13 16 ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 17 ATOM 17 C LIG 1 -0.014 2.859 -3.088 0.00 0.00 +0.067 C BRANCH 17 18 ATOM 18 C LIG 1 0.123 2.645 -4.579 0.00 0.00 -0.045 A ATOM 19 C LIG 1 0.555 1.426 -5.113 0.00 0.00 +0.004 A ATOM 20 C LIG 1 0.650 1.246 -6.495 0.00 0.00 +0.000 A ATOM 21 C LIG 1 0.327 2.288 -7.361 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -0.083 3.514 -6.845 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -0.182 3.694 -5.464 0.00 0.00 +0.004 A ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.379 -1.103 0.250 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.675 -2.046 0.046 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.240 -0.511 1.130 0.00 0.00 +0.234 C ATOM 27 O LIG 1 3.030 -1.230 1.754 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 2.160 1.000 1.379 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 N LIG 1 1.488 1.192 2.662 0.00 0.00 -0.303 N ATOM 30 H LIG 1 1.796 0.610 3.432 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 0.893 2.399 2.967 0.00 0.00 +0.230 C ATOM 32 O LIG 1 0.795 3.316 2.153 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 0.309 2.479 4.399 0.00 0.00 +0.138 C BRANCH 33 34 ATOM 34 N LIG 1 -0.030 3.870 4.728 0.00 0.00 -0.320 NA ATOM 35 H LIG 1 -0.917 3.928 5.226 0.00 0.00 +0.119 HD ATOM 36 H LIG 1 -0.151 4.392 3.854 0.00 0.00 +0.119 HD ENDBRANCH 33 34 BRANCH 33 37 ATOM 37 C LIG 1 -0.875 1.516 4.560 0.00 0.00 +0.037 C BRANCH 37 38 ATOM 38 C LIG 1 -2.041 1.803 3.610 0.00 0.00 +0.097 C BRANCH 38 39 ATOM 39 C LIG 1 -2.925 0.588 3.425 0.00 0.00 +0.211 C ATOM 40 O LIG 1 -2.885 -0.419 4.124 0.00 0.00 -0.276 OA ATOM 41 N LIG 1 -3.792 0.690 2.376 0.00 0.00 -0.329 N ATOM 42 H LIG 1 -3.494 1.223 1.562 0.00 0.00 +0.145 HD ATOM 43 H LIG 1 -4.322 -0.145 2.164 0.00 0.00 +0.145 HD ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 44 ATOM 44 C LIG 1 3.568 1.622 1.441 0.00 0.00 +0.033 C BRANCH 44 45 ATOM 45 C LIG 1 4.479 1.392 0.225 0.00 0.00 +0.023 C BRANCH 45 46 ATOM 46 C LIG 1 3.999 2.056 -1.066 0.00 0.00 +0.115 C BRANCH 46 47 ATOM 47 N LIG 1 3.002 1.262 -1.743 0.00 0.00 -0.356 N ATOM 48 H LIG 1 2.044 1.447 -1.464 0.00 0.00 +0.162 HD BRANCH 47 49 ATOM 49 C LIG 1 3.143 0.111 -2.426 0.00 0.00 +0.188 C ATOM 50 N LIG 1 2.104 -0.612 -2.665 0.00 0.00 -0.269 NA ATOM 51 H LIG 1 2.396 -1.443 -3.190 0.00 0.00 +0.190 HD BRANCH 49 52 ATOM 52 N LIG 1 4.378 -0.212 -2.843 0.00 0.00 -0.370 N ATOM 53 H LIG 1 4.408 -0.912 -3.572 0.00 0.00 +0.159 HD ATOM 54 H LIG 1 4.922 0.596 -3.126 0.00 0.00 +0.159 HD ENDBRANCH 49 52 ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 28 44 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 55 ATOM 55 C LIG 1 -0.810 -1.380 1.459 0.00 0.00 +0.032 C BRANCH 55 56 ATOM 56 C LIG 1 -0.655 -2.852 1.869 0.00 0.00 +0.000 C BRANCH 56 57 ATOM 57 C LIG 1 0.544 -3.101 2.786 0.00 0.00 -0.018 C BRANCH 57 58 ATOM 58 C LIG 1 0.484 -4.486 3.428 0.00 0.00 -0.076 C BRANCH 58 59 ATOM 59 N LIG 1 1.622 -4.735 4.439 0.00 0.00 +0.374 N ATOM 60 C LIG 1 1.539 -6.197 4.883 0.00 0.00 -0.093 C ATOM 61 C LIG 1 2.996 -4.498 3.816 0.00 0.00 -0.093 C ATOM 62 C LIG 1 1.464 -3.852 5.673 0.00 0.00 -0.093 C ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 1 55 TORSDOF 27