REMARK Name = BDB044859 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.583 -2.041 -1.365 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.358 -0.883 -0.713 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.557 -0.585 -1.326 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.885 -1.200 -2.059 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.936 -0.304 0.289 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.540 0.297 -0.692 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.603 -0.564 0.051 0.00 0.00 +0.163 C BRANCH 7 8 ATOM 8 O LIG 1 -3.980 -1.636 0.791 0.00 0.00 -0.387 OA ATOM 9 H LIG 1 -4.701 -1.980 1.359 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -5.529 0.218 1.013 0.00 0.00 +0.145 C BRANCH 10 11 ATOM 11 O LIG 1 -6.364 -0.756 1.660 0.00 0.00 -0.389 OA ATOM 12 H LIG 1 -6.336 -0.585 2.628 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 -4.847 1.150 2.035 0.00 0.00 +0.040 C BRANCH 13 14 ATOM 14 C LIG 1 -3.751 0.545 2.927 0.00 0.00 +0.058 C BRANCH 14 15 ATOM 15 C LIG 1 -4.201 -0.503 3.917 0.00 0.00 +0.041 A ATOM 16 N LIG 1 -5.516 -0.549 4.251 0.00 0.00 -0.260 NA ATOM 17 C LIG 1 -5.891 -1.464 5.177 0.00 0.00 +0.111 A ATOM 18 C LIG 1 -5.017 -2.349 5.783 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -3.676 -2.292 5.428 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -3.257 -1.354 4.489 0.00 0.00 +0.023 A ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -4.189 1.216 -1.749 0.00 0.00 +0.028 C BRANCH 21 22 ATOM 22 C LIG 1 -3.372 2.486 -2.100 0.00 0.00 -0.009 C ATOM 23 C LIG 1 -1.970 2.229 -2.664 0.00 0.00 +0.003 C ATOM 24 C LIG 1 -1.981 1.554 -4.035 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -3.142 2.003 -4.923 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -3.680 3.367 -4.517 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -4.174 3.391 -3.067 0.00 0.00 +0.003 C ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 28 C LIG 1 1.554 -1.064 -2.097 0.00 0.00 +0.217 C ATOM 29 N LIG 1 0.836 -1.759 -1.146 0.00 0.00 -0.303 N ATOM 30 H LIG 1 1.083 -1.595 -0.177 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 1.126 -0.861 -3.230 0.00 0.00 -0.275 OA BRANCH 28 32 ATOM 32 C LIG 1 2.912 -0.548 -1.639 0.00 0.00 +0.088 C BRANCH 32 33 ATOM 33 C LIG 1 2.703 0.497 -0.527 0.00 0.00 +0.109 C BRANCH 33 38 ATOM 34 C LIG 1 5.317 2.779 2.749 0.00 0.00 +0.054 C ATOM 35 C LIG 1 4.136 1.798 2.683 0.00 0.00 +0.037 C ATOM 36 C LIG 1 3.060 2.327 1.736 0.00 0.00 +0.109 C ATOM 37 N LIG 1 3.651 2.589 0.426 0.00 0.00 -0.301 N ATOM 38 C LIG 1 3.614 1.712 -0.656 0.00 0.00 +0.216 C ATOM 39 O LIG 1 4.258 1.927 -1.683 0.00 0.00 -0.276 OA ATOM 40 C LIG 1 4.698 3.606 0.447 0.00 0.00 +0.109 C ATOM 41 C LIG 1 5.842 3.138 1.349 0.00 0.00 +0.037 C BRANCH 34 42 ATOM 42 N LIG 1 6.384 2.211 3.578 0.00 0.00 -0.327 NA ATOM 43 H LIG 1 6.739 1.362 3.133 0.00 0.00 +0.118 HD ATOM 44 H LIG 1 7.176 2.854 3.603 0.00 0.00 +0.118 HD ENDBRANCH 34 42 ENDBRANCH 33 38 ENDBRANCH 32 33 BRANCH 32 45 ATOM 45 C LIG 1 3.803 -1.733 -1.210 0.00 0.00 +0.048 C BRANCH 45 46 ATOM 46 C LIG 1 5.170 -1.354 -0.690 0.00 0.00 -0.047 A ATOM 47 C LIG 1 5.540 -1.668 0.627 0.00 0.00 +0.003 A ATOM 48 C LIG 1 6.802 -1.321 1.113 0.00 0.00 +0.000 A ATOM 49 C LIG 1 7.709 -0.659 0.288 0.00 0.00 +0.000 A ATOM 50 C LIG 1 7.355 -0.349 -1.023 0.00 0.00 +0.000 A ATOM 51 C LIG 1 6.094 -0.697 -1.510 0.00 0.00 +0.003 A ENDBRANCH 45 46 ENDBRANCH 32 45 ENDBRANCH 28 32 ENDBRANCH 1 29 BRANCH 1 52 ATOM 52 C LIG 1 -1.031 -3.347 -0.692 0.00 0.00 +0.086 C BRANCH 52 53 ATOM 53 C LIG 1 -0.425 -4.583 -1.272 0.00 0.00 +0.038 A ATOM 54 N LIG 1 -0.648 -5.828 -0.732 0.00 0.00 -0.348 N ATOM 55 H LIG 1 -1.218 -6.038 0.075 0.00 0.00 +0.166 HD ATOM 56 C LIG 1 0.040 -6.739 -1.480 0.00 0.00 +0.196 A ATOM 57 N LIG 1 0.683 -6.161 -2.467 0.00 0.00 -0.244 NA ATOM 58 C LIG 1 0.403 -4.824 -2.350 0.00 0.00 +0.133 A ENDBRANCH 52 53 ENDBRANCH 1 52 TORSDOF 20