NMPC 571-Aloesin (160190)
  -OEChem-12012304043D

 50 52  0     1  0  0  0  0  0999 V2000
    2.4803    0.7428    0.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985   -1.6263   -1.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730   -2.2141   -2.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650   -1.7959    0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   -0.6048    0.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    1.4765    2.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    2.6650   -0.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4907    1.9421    0.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026   -3.0107   -0.9718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252   -0.7995   -1.1301 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3229    0.0164    0.1363 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8561   -1.6876   -0.9288 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0230   -0.8956   -0.3392 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5770   -0.1092    0.8950 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2075    1.0186   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956    0.7745    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203    0.6692    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085    2.3013   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384    1.5989   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8397    2.8828   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121    3.2304   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283    1.2027    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645   -0.9800    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737    3.9326   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267   -0.1773    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944   -2.3891    1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783   -3.3558    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135   -4.8076    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821   -0.1472   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382   -0.6476    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182   -2.5518   -0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271   -0.2196   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -0.7860    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0157    1.5148    0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5642    0.1857    1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   -2.2059   -0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156   -2.6923   -2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185   -2.3934    0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560    4.2242   -1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    1.9929    2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788    3.6104   -1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4063    4.1800    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276    4.8674   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7380   -0.5048    0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    1.8844   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589   -2.4879    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014   -2.6792    1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036   -5.1392    1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603   -5.4139   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9786   -4.9350    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 36  1  0  0  0  0
  3 12  1  0  0  0  0
  3 37  1  0  0  0  0
  4 13  1  0  0  0  0
  4 38  1  0  0  0  0
  5 17  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 40  1  0  0  0  0
  7 18  1  0  0  0  0
  7 45  1  0  0  0  0
  8 22  2  0  0  0  0
  9 27  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
160190

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
30
16
11
32
34
31
21
13
18
14
8
22
28
17
27
3
4
19
20
29
9
12
24
23
6
15
25
26
7
10
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.56
10 0.28
11 0.42
12 0.28
13 0.28
14 0.28
15 -0.14
16 0.28
17 0.08
18 0.08
19 0.09
2 -0.68
20 -0.14
21 -0.15
22 0.47
23 -0.06
24 0.14
25 -0.14
26 0.2
27 0.45
28 0.06
3 -0.68
36 0.4
37 0.4
38 0.4
39 0.15
4 -0.68
40 0.4
44 0.15
45 0.45
5 -0.16
6 -0.68
7 -0.53
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 donor
1 8 acceptor
1 9 acceptor
6 1 10 11 12 13 14 rings
6 15 17 18 19 20 21 rings
6 5 17 19 22 23 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
78

> <PUBCHEM_CONFORMER_ID>
000271BE00000001

> <PUBCHEM_MMFF94_ENERGY>
79.1813

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.248

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18264752295854592818
11578080 2 17845931965398762113
12035758 1 18265914496656261305
12236239 1 16516263807681327820
12363563 72 18043534021451466675
12553582 1 18120109508989413291
13034934 17 18129930291324987216
13083527 12 17976533137223735331
13140716 1 18336554922990003057
13583140 156 17417523738992575024
14081887 123 18409159996224094714
1454969 45 17979913036606153392
14790565 3 17903376817933822397
14844126 61 18261115144853427307
15042514 8 18335145306433987299
17492 89 18193000545568231771
17980427 26 17403146232890558724
19141452 34 18411705374485518745
20028762 73 18341339882363183373
20511986 3 16950575328832754556
21033648 29 18196361533502478416
21133410 52 16758306282042434702
21133410 58 17834947956192571463
21421861 104 17903094544261083963
23184049 29 18262245537553952041
23419403 2 17466190417203217925
23557571 272 18337957770888556652
23559900 14 18048602517337654542
3298306 158 17690283707706571527
3380486 145 18271250512205791681
469060 322 17483642930974393374
5265222 85 17542253184562490382
5385378 56 17544485154961088537
57527293 21 18410572924895890450
613672 6 18121489417547085515
9709674 26 18413108337989311389

> <PUBCHEM_SHAPE_MULTIPOLES>
523.4
8.8
5.12
1.43
6.45
1.78
-0.2
3.15
-2.52
-6.53
1.02
1.64
0.32
2.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1127.596

> <PUBCHEM_SHAPE_VOLUME>
285.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
