REMARK Name = BDB044250 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.480 -0.980 -1.715 0.00 0.00 +0.163 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.155 0.574 -2.719 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.731 -0.171 -1.633 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.924 0.247 -0.729 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.644 0.488 -3.833 0.00 0.00 -0.274 OA BRANCH 2 8 ATOM 6 C LIG 1 3.949 0.229 -1.469 0.00 0.00 +0.237 C ATOM 7 N LIG 1 3.230 1.429 -1.373 0.00 0.00 -0.288 N ATOM 8 C LIG 1 2.161 1.676 -2.345 0.00 0.00 +0.162 C ATOM 9 C LIG 1 2.885 2.373 -3.487 0.00 0.00 +0.033 C ATOM 10 C LIG 1 3.995 3.163 -2.771 0.00 0.00 +0.021 C ATOM 11 C LIG 1 3.976 2.676 -1.313 0.00 0.00 +0.109 C ATOM 12 O LIG 1 3.654 -0.661 -2.269 0.00 0.00 -0.274 OA BRANCH 6 13 ATOM 13 C LIG 1 5.123 0.028 -0.488 0.00 0.00 +0.163 C BRANCH 13 16 ATOM 14 C LIG 1 4.402 -3.042 1.635 0.00 0.00 +0.109 C ATOM 15 C LIG 1 4.559 -1.579 1.322 0.00 0.00 +0.211 C ATOM 16 N LIG 1 4.989 -1.335 0.041 0.00 0.00 -0.304 N ATOM 17 H LIG 1 4.886 -2.071 -0.650 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 4.344 -0.701 2.151 0.00 0.00 -0.276 OA ENDBRANCH 13 16 BRANCH 13 19 ATOM 19 C LIG 1 6.451 0.188 -1.248 0.00 0.00 +0.069 C BRANCH 19 20 ATOM 20 C LIG 1 7.630 0.298 -0.324 0.00 0.00 -0.019 A ATOM 21 C LIG 1 8.285 1.490 0.116 0.00 0.00 +0.004 A ATOM 22 C LIG 1 9.300 1.117 1.006 0.00 0.00 +0.056 A ATOM 23 C LIG 1 10.124 2.073 1.630 0.00 0.00 +0.027 A ATOM 24 C LIG 1 9.912 3.424 1.340 0.00 0.00 +0.002 A ATOM 25 C LIG 1 8.914 3.815 0.456 0.00 0.00 +0.001 A ATOM 26 N LIG 1 9.282 -0.270 1.101 0.00 0.00 -0.289 N ATOM 27 C LIG 1 10.133 -1.047 1.895 0.00 0.00 +0.348 C ATOM 28 O LIG 1 10.023 -2.269 1.885 0.00 0.00 -0.276 OA ATOM 29 C LIG 1 8.099 2.861 -0.160 0.00 0.00 +0.010 A ATOM 30 C LIG 1 8.285 -0.754 0.280 0.00 0.00 +0.098 A ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 6 13 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 31 ATOM 31 C LIG 1 -1.665 -0.083 -1.304 0.00 0.00 +0.234 C ATOM 32 N LIG 1 -2.889 -0.477 -1.801 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -2.994 -1.447 -2.081 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -1.522 0.911 -0.590 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 -4.126 0.171 -1.361 0.00 0.00 +0.165 C BRANCH 35 36 ATOM 36 C LIG 1 -4.728 -0.649 -0.203 0.00 0.00 +0.234 C ATOM 37 N LIG 1 -5.579 0.061 0.620 0.00 0.00 -0.308 N ATOM 38 H LIG 1 -5.456 1.076 0.609 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 -4.478 -1.842 -0.030 0.00 0.00 -0.274 OA BRANCH 37 40 ATOM 40 C LIG 1 -6.037 -0.495 1.891 0.00 0.00 +0.102 C BRANCH 40 41 ATOM 41 C LIG 1 -7.239 0.301 2.442 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 -8.585 0.009 1.742 0.00 0.00 -0.015 C ATOM 43 C LIG 1 -9.711 0.749 2.471 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -8.600 0.389 0.262 0.00 0.00 +0.007 C ENDBRANCH 41 42 ENDBRANCH 40 41 BRANCH 40 45 ATOM 45 C LIG 1 -4.864 -0.604 2.921 0.00 0.00 +0.143 C BRANCH 45 46 ATOM 46 O LIG 1 -5.278 -1.367 4.063 0.00 0.00 -0.389 OA ATOM 47 H LIG 1 -5.545 -2.247 3.740 0.00 0.00 +0.210 HD ENDBRANCH 45 46 BRANCH 45 48 ATOM 48 C LIG 1 -4.304 0.729 3.425 0.00 0.00 +0.128 C BRANCH 48 49 ATOM 49 C LIG 1 -3.635 1.488 2.309 0.00 0.00 +0.213 C ATOM 50 O LIG 1 -4.252 2.256 1.573 0.00 0.00 -0.276 OA ATOM 51 N LIG 1 -2.321 1.203 2.098 0.00 0.00 -0.329 N ATOM 52 H LIG 1 -1.926 1.520 1.211 0.00 0.00 +0.145 HD ATOM 53 H LIG 1 -1.893 0.362 2.466 0.00 0.00 +0.145 HD ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 40 45 ENDBRANCH 37 40 ENDBRANCH 35 36 BRANCH 35 54 ATOM 54 C LIG 1 -5.138 0.357 -2.502 0.00 0.00 +0.086 C BRANCH 54 55 ATOM 55 C LIG 1 -5.350 -0.866 -3.332 0.00 0.00 +0.038 A ATOM 56 N LIG 1 -4.809 -1.022 -4.586 0.00 0.00 -0.348 N ATOM 57 H LIG 1 -4.230 -0.357 -5.081 0.00 0.00 +0.166 HD ATOM 58 C LIG 1 -5.187 -2.249 -5.048 0.00 0.00 +0.196 A ATOM 59 N LIG 1 -5.935 -2.882 -4.177 0.00 0.00 -0.244 NA ATOM 60 C LIG 1 -6.047 -2.034 -3.106 0.00 0.00 +0.133 A ENDBRANCH 54 55 ENDBRANCH 35 54 ENDBRANCH 32 35 ENDBRANCH 1 31 BRANCH 1 61 ATOM 61 C LIG 1 -0.405 -2.272 -0.883 0.00 0.00 +0.067 C BRANCH 61 62 ATOM 62 C LIG 1 -0.343 -2.108 0.621 0.00 0.00 -0.045 A ATOM 63 C LIG 1 -1.430 -2.491 1.420 0.00 0.00 +0.004 A ATOM 64 C LIG 1 -1.369 -2.374 2.811 0.00 0.00 +0.000 A ATOM 65 C LIG 1 -0.227 -1.861 3.420 0.00 0.00 +0.000 A ATOM 66 C LIG 1 0.860 -1.479 2.638 0.00 0.00 +0.000 A ATOM 67 C LIG 1 0.808 -1.615 1.250 0.00 0.00 +0.004 A ENDBRANCH 61 62 ENDBRANCH 1 61 TORSDOF 20