REMARK Name = BDB044866 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.563 0.246 -1.503 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.747 -0.537 -1.719 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.764 -0.230 -0.846 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.544 0.252 0.027 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.881 -1.333 -2.651 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.038 -0.959 -0.832 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -2.826 -2.362 -0.213 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.042 -3.308 -0.194 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.565 -3.639 -1.597 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.829 -4.503 -1.548 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.918 -5.393 -0.307 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.540 -5.813 0.178 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.673 -4.609 0.557 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.131 -0.076 -0.154 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -5.448 -0.544 -0.448 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -5.534 -0.593 -1.417 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.948 0.065 1.377 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -2.638 0.579 1.665 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -2.605 0.744 2.627 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.013 0.942 2.055 0.00 0.00 +0.040 C BRANCH 20 21 ATOM 21 C LIG 1 -5.015 2.397 1.579 0.00 0.00 +0.058 C BRANCH 21 22 ATOM 22 C LIG 1 -5.870 3.248 2.481 0.00 0.00 +0.041 A ATOM 23 N LIG 1 -5.290 3.689 3.624 0.00 0.00 -0.260 NA ATOM 24 C LIG 1 -6.053 4.425 4.462 0.00 0.00 +0.111 A ATOM 25 C LIG 1 -7.379 4.740 4.220 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -7.960 4.277 3.046 0.00 0.00 +0.003 A ATOM 27 C LIG 1 -7.200 3.512 2.164 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 30 ATOM 28 O LIG 1 3.740 -1.478 -1.889 0.00 0.00 -0.275 OA ATOM 29 C LIG 1 2.996 -0.591 -1.469 0.00 0.00 +0.217 C ATOM 30 N LIG 1 1.675 -0.667 -1.778 0.00 0.00 -0.303 N ATOM 31 H LIG 1 1.466 -1.448 -2.397 0.00 0.00 +0.149 HD BRANCH 29 32 ATOM 32 C LIG 1 3.510 0.548 -0.601 0.00 0.00 +0.088 C BRANCH 32 33 ATOM 33 C LIG 1 4.492 -0.036 0.430 0.00 0.00 +0.109 C BRANCH 33 34 ATOM 34 C LIG 1 4.789 0.922 1.569 0.00 0.00 +0.216 C ATOM 35 N LIG 1 5.761 0.530 2.485 0.00 0.00 -0.297 N ATOM 36 C LIG 1 6.182 1.519 3.482 0.00 0.00 +0.136 C ATOM 37 C LIG 1 6.829 0.863 4.702 0.00 0.00 +0.179 C ATOM 38 O LIG 1 7.899 -0.009 4.313 0.00 0.00 -0.377 OA ATOM 39 C LIG 1 7.399 -1.061 3.477 0.00 0.00 +0.179 C ATOM 40 C LIG 1 6.761 -0.508 2.199 0.00 0.00 +0.136 C ATOM 41 O LIG 1 4.160 1.975 1.701 0.00 0.00 -0.276 OA ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 4.079 1.689 -1.471 0.00 0.00 +0.048 C BRANCH 42 43 ATOM 43 C LIG 1 5.538 1.594 -1.849 0.00 0.00 -0.047 A ATOM 44 C LIG 1 6.500 2.341 -1.152 0.00 0.00 +0.003 A ATOM 45 C LIG 1 7.852 2.242 -1.483 0.00 0.00 +0.000 A ATOM 46 C LIG 1 8.257 1.397 -2.514 0.00 0.00 +0.000 A ATOM 47 C LIG 1 7.309 0.655 -3.217 0.00 0.00 +0.000 A ATOM 48 C LIG 1 5.956 0.754 -2.888 0.00 0.00 +0.003 A ENDBRANCH 42 43 ENDBRANCH 32 42 ENDBRANCH 29 32 ENDBRANCH 1 30 BRANCH 1 49 ATOM 49 C LIG 1 0.531 1.523 -2.362 0.00 0.00 +0.086 C BRANCH 49 50 ATOM 50 C LIG 1 0.800 1.339 -3.823 0.00 0.00 +0.038 A ATOM 51 N LIG 1 0.262 0.337 -4.598 0.00 0.00 -0.348 N ATOM 52 H LIG 1 -0.353 -0.410 -4.286 0.00 0.00 +0.166 HD ATOM 53 C LIG 1 0.732 0.496 -5.869 0.00 0.00 +0.196 A ATOM 54 N LIG 1 1.514 1.544 -5.967 0.00 0.00 -0.244 NA ATOM 55 C LIG 1 1.570 2.072 -4.704 0.00 0.00 +0.133 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 19