REMARK Name = BDB044883 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.047 1.144 -1.787 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.050 0.185 -1.115 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.059 0.810 -0.417 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.962 1.795 -0.193 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.970 -1.037 -1.245 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.070 0.064 0.341 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -2.426 -0.431 1.661 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.346 -1.199 2.632 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -2.545 -1.615 3.886 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.140 -2.810 4.636 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.642 -2.923 4.429 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.995 -3.106 2.954 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.016 -2.421 1.994 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.318 0.965 0.565 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -3.918 2.194 1.188 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -3.623 1.982 2.091 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.070 1.255 -0.761 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -5.624 0.056 -1.306 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -6.306 -0.274 -0.699 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -6.144 2.361 -0.695 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -7.540 2.003 -0.143 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -7.531 1.541 1.312 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -8.463 3.221 -0.280 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 1.160 0.358 -2.029 0.00 0.00 -0.304 N ATOM 25 H LIG 1 0.991 -0.641 -2.102 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.394 0.800 -1.625 0.00 0.00 +0.217 C ATOM 27 O LIG 1 2.613 1.961 -1.288 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.510 -0.237 -1.645 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 3.704 -0.761 -3.077 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 5.033 -1.456 -3.268 0.00 0.00 -0.047 A ATOM 31 C LIG 1 6.215 -0.707 -3.359 0.00 0.00 +0.003 A ATOM 32 C LIG 1 7.447 -1.345 -3.508 0.00 0.00 +0.000 A ATOM 33 C LIG 1 7.510 -2.735 -3.567 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.340 -3.489 -3.482 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.107 -2.853 -3.335 0.00 0.00 +0.003 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 3.228 -1.363 -0.641 0.00 0.00 +0.109 C BRANCH 36 37 ATOM 37 C LIG 1 3.240 -0.833 0.781 0.00 0.00 +0.216 C ATOM 38 N LIG 1 4.453 -0.770 1.442 0.00 0.00 -0.299 N ATOM 39 C LIG 1 4.482 -0.267 2.818 0.00 0.00 +0.123 C ATOM 40 C LIG 1 5.583 -0.936 3.661 0.00 0.00 +0.103 C ATOM 41 N LIG 1 6.945 -0.873 3.091 0.00 0.00 -0.302 NA ATOM 42 C LIG 1 7.782 0.099 3.789 0.00 0.00 +0.105 C ATOM 43 C LIG 1 6.934 -0.600 1.640 0.00 0.00 +0.103 C ATOM 44 C LIG 1 5.739 -1.238 0.908 0.00 0.00 +0.123 C ATOM 45 O LIG 1 2.185 -0.456 1.295 0.00 0.00 -0.276 OA ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 46 ATOM 46 C LIG 1 -0.652 1.679 -3.092 0.00 0.00 +0.034 C BRANCH 46 48 ATOM 47 C LIG 1 -0.388 3.032 -5.193 0.00 0.00 +0.007 C ATOM 48 C LIG 1 0.203 2.742 -3.810 0.00 0.00 -0.015 C ATOM 49 C LIG 1 0.293 4.043 -3.011 0.00 0.00 +0.007 C ENDBRANCH 46 48 ENDBRANCH 1 46 TORSDOF 18