REMARK Name = BDB000379 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.152 -0.867 0.455 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.592 0.080 1.435 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 1.159 0.035 2.286 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.724 1.034 1.095 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 2.708 -0.821 0.532 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 3.119 -1.020 1.897 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 2.636 -1.801 2.228 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 3.395 -1.870 -0.356 0.00 0.00 +0.045 C BRANCH 8 9 ATOM 9 C LIG 1 4.892 -2.100 -0.070 0.00 0.00 +0.074 C ATOM 10 C LIG 1 5.445 -3.163 -1.021 0.00 0.00 +0.017 C BRANCH 9 11 ATOM 11 C LIG 1 5.701 -0.811 -0.198 0.00 0.00 +0.216 C ATOM 12 N LIG 1 5.651 -0.016 0.927 0.00 0.00 -0.315 N ATOM 13 H LIG 1 4.985 -0.265 1.658 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 6.318 -0.503 -1.212 0.00 0.00 -0.276 OA BRANCH 12 15 ATOM 15 C LIG 1 6.289 1.282 0.982 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 7.789 1.159 1.253 0.00 0.00 +0.030 C BRANCH 16 17 ATOM 17 C LIG 1 8.460 2.515 1.424 0.00 0.00 +0.122 C BRANCH 17 18 ATOM 18 C LIG 1 8.440 3.308 0.150 0.00 0.00 +0.305 C ATOM 19 O LIG 1 7.621 4.163 -0.145 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 9.427 2.966 -0.696 0.00 0.00 -0.481 OA ATOM 21 H LIG 1 9.264 3.509 -1.496 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 22 ATOM 22 C LIG 1 0.624 -0.573 -0.965 0.00 0.00 +0.025 C BRANCH 22 23 ATOM 23 C LIG 1 -0.922 -0.476 -1.109 0.00 0.00 -0.003 C BRANCH 23 24 ATOM 24 C LIG 1 -1.357 0.002 -2.534 0.00 0.00 -0.014 C ATOM 25 C LIG 1 -0.915 1.445 -2.813 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -0.885 -0.906 -3.673 0.00 0.00 +0.007 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -1.595 -1.815 -0.705 0.00 0.00 +0.039 C BRANCH 27 32 ATOM 28 C LIG 1 -5.149 -0.930 0.384 0.00 0.00 +0.162 A ATOM 29 C LIG 1 -5.917 -1.661 -0.544 0.00 0.00 +0.162 A ATOM 30 C LIG 1 -5.272 -2.437 -1.513 0.00 0.00 +0.049 A ATOM 31 C LIG 1 -3.876 -2.488 -1.566 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -3.105 -1.764 -0.652 0.00 0.00 -0.043 A ATOM 33 C LIG 1 -3.752 -0.992 0.325 0.00 0.00 +0.053 A BRANCH 29 34 ATOM 34 O LIG 1 -7.281 -1.555 -0.417 0.00 0.00 -0.491 OA ATOM 35 C LIG 1 -8.084 -2.220 -1.380 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 28 36 ATOM 36 O LIG 1 -5.855 -0.196 1.304 0.00 0.00 -0.488 OA BRANCH 36 37 ATOM 37 C LIG 1 -5.119 0.623 2.211 0.00 0.00 +0.231 C BRANCH 37 38 ATOM 38 C LIG 1 -6.113 1.385 3.086 0.00 0.00 +0.069 C BRANCH 38 39 ATOM 39 C LIG 1 -6.889 2.436 2.294 0.00 0.00 +0.163 C BRANCH 39 41 ATOM 40 C LIG 1 -5.798 4.495 2.773 0.00 0.00 +0.193 C ATOM 41 O LIG 1 -6.032 3.474 1.814 0.00 0.00 -0.383 OA ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 27 32 ENDBRANCH 23 27 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 22