REMARK Name = BDB044858 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.628 0.485 -0.397 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.541 -0.321 0.204 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.609 0.440 0.622 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.659 1.407 0.313 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.504 -1.548 0.295 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.858 -0.143 1.132 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -2.618 -0.668 2.571 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.705 -1.533 3.245 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.774 -0.714 3.986 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.752 -1.623 4.731 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.386 -2.651 3.799 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.331 -3.463 3.054 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.350 -2.562 2.306 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.032 0.876 1.030 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -3.867 1.911 2.021 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -4.752 2.281 2.194 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.181 1.593 -0.333 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -3.059 2.474 -0.523 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -3.073 3.061 0.261 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.303 0.634 -1.519 0.00 0.00 +0.040 C BRANCH 20 21 ATOM 21 C LIG 1 -4.544 1.354 -2.853 0.00 0.00 +0.058 C BRANCH 21 22 ATOM 22 C LIG 1 -5.855 2.101 -2.944 0.00 0.00 +0.041 A ATOM 23 N LIG 1 -6.880 1.696 -2.153 0.00 0.00 -0.260 NA ATOM 24 C LIG 1 -8.057 2.350 -2.279 0.00 0.00 +0.111 A ATOM 25 C LIG 1 -8.272 3.392 -3.164 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -7.217 3.788 -3.975 0.00 0.00 +0.003 A ATOM 27 C LIG 1 -5.993 3.132 -3.872 0.00 0.00 +0.023 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 1.798 -0.385 -0.446 0.00 0.00 -0.304 N ATOM 29 H LIG 1 1.610 -1.378 -0.341 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 3.077 0.102 -0.423 0.00 0.00 +0.217 C ATOM 31 O LIG 1 3.330 1.305 -0.423 0.00 0.00 -0.275 OA BRANCH 30 32 ATOM 32 C LIG 1 4.188 -0.930 -0.293 0.00 0.00 +0.088 C BRANCH 32 33 ATOM 33 C LIG 1 4.139 -2.041 -1.358 0.00 0.00 +0.048 C BRANCH 33 34 ATOM 34 C LIG 1 4.300 -1.647 -2.812 0.00 0.00 -0.047 A ATOM 35 C LIG 1 4.005 -2.611 -3.790 0.00 0.00 +0.003 A ATOM 36 C LIG 1 4.143 -2.324 -5.150 0.00 0.00 +0.000 A ATOM 37 C LIG 1 4.586 -1.069 -5.553 0.00 0.00 +0.000 A ATOM 38 C LIG 1 4.897 -0.106 -4.597 0.00 0.00 +0.000 A ATOM 39 C LIG 1 4.762 -0.394 -3.236 0.00 0.00 +0.003 A ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 4.136 -1.519 1.126 0.00 0.00 +0.109 C BRANCH 40 41 ATOM 41 C LIG 1 5.525 -1.625 1.724 0.00 0.00 +0.216 C ATOM 42 N LIG 1 6.156 -0.463 2.147 0.00 0.00 -0.301 N ATOM 43 C LIG 1 7.537 -0.561 2.627 0.00 0.00 +0.109 C ATOM 44 C LIG 1 8.337 0.696 2.303 0.00 0.00 +0.037 C ATOM 45 C LIG 1 7.694 1.965 2.881 0.00 0.00 +0.054 C ATOM 46 C LIG 1 6.205 1.780 3.198 0.00 0.00 +0.037 C ATOM 47 C LIG 1 5.539 0.869 2.173 0.00 0.00 +0.109 C ATOM 48 O LIG 1 6.066 -2.731 1.788 0.00 0.00 -0.276 OA BRANCH 45 49 ATOM 49 N LIG 1 8.411 2.421 4.077 0.00 0.00 -0.327 NA ATOM 50 H LIG 1 8.339 1.723 4.817 0.00 0.00 +0.118 HD ATOM 51 H LIG 1 7.969 3.265 4.442 0.00 0.00 +0.118 HD ENDBRANCH 45 49 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 52 ATOM 52 C LIG 1 0.283 1.120 -1.753 0.00 0.00 +0.031 C BRANCH 52 54 ATOM 53 C LIG 1 0.654 -0.826 -3.385 0.00 0.00 +0.004 C ATOM 54 C LIG 1 -0.318 0.193 -2.817 0.00 0.00 -0.001 C ENDBRANCH 52 54 ENDBRANCH 1 52 TORSDOF 20