NMPC 417-4-hydroxyanthraquinone-2-carboxylic acid (633935)
  -OEChem-11112300373D

 52 54  0     0  0  0  0  0  0999 V2000
    1.1685    3.6118    0.0919 Si  0  0  0  0  0  0  0  0  0  0  0  0
    5.2513   -1.2195   -0.3462 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    2.4189    0.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220   -0.8467   -0.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703    2.1666   -0.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129   -3.1614    0.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402   -2.6835    0.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1533    0.2819    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    1.0563    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666   -1.1108    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442   -0.9538    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578    0.4361    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677    0.9473   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854   -1.7292    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893    0.1182   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027   -1.2745   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510    5.3095   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553    3.5573    1.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    3.4566   -1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882   -1.9400    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450   -1.5964    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125   -2.8362   -1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222   -1.3700    1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1585    0.1412   -1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9412    0.7365   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7681   -2.0489   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1000   -0.0389   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0137   -1.4286   -0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755    1.0071    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621   -2.8134    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324    5.4579    0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055    6.1012    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191    5.3992   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845    3.6026    2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523    2.6451    1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    4.4110    1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431    4.3040   -1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439    2.5399   -1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966    3.4485   -2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5799   -3.0547   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0404   -3.6673   -0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790   -2.7792   -2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0933   -1.5786    1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8928   -0.4404    1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5554   -2.1815    1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2254   -0.0884   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7552    0.2457   -2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0466    1.0993   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0370    1.8181   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7276   -3.1341   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0710    0.4416   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9174   -2.0300   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 13  2  0  0  0  0
  6 20  2  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  2  0  0  0  0
 16 20  1  0  0  0  0
 16 26  2  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  2  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
633935

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
12
4
19
7
20
6
14
18
5
8
10
11
3
2
17
13
16
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 0.54
10 0.09
11 0.09
12 -0.15
13 0.4
14 -0.15
15 0.09
16 0.09
17 -0.08
18 -0.08
19 -0.08
2 0.54
20 0.4
21 0.63
22 -0.08
23 -0.08
24 -0.08
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.15
3 -0.38
30 0.15
4 -0.45
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.15
6 -0.57
7 -0.57
8 0.09
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
1 6 acceptor
1 7 acceptor
6 15 16 25 26 27 28 rings
6 8 10 13 15 16 20 rings
6 8 9 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0009AC4F00000001

> <PUBCHEM_MMFF94_ENERGY>
72.5041

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.49

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18122061168563359051
10411042 1 18411136913630042475
10675989 125 16533120180272147725
10906281 52 18338815424191457243
1100329 8 18336827584324563555
11049842 53 17610912570353477860
11963148 33 17472695205588440579
12058002 1 17415596222184777615
12166972 35 18131070459023626923
12236239 1 17822010887066251926
12516196 113 18411980247918439378
12553582 1 18338503158383010002
12788726 201 18117838802871895698
13140716 1 18338234994169326499
13540713 4 17971191680515806131
13590594 115 18338244782078216257
138480 1 18410007762802637737
140371 6 18271255953486353955
14068700 675 18201997733464416529
14787075 74 18186523176792738258
14790565 3 17475237898951816888
14955137 171 18272371957819850990
15439362 3 18120937462614788476
15475509 8 18057624095620799319
15775530 1 17681846437563519394
15927050 60 17764308736395057076
16087824 20 18194119613126390797
17492 89 18122621923593586135
17980427 23 17561093479465398001
1813 80 18201731625922908438
18336668 15 18113621166398847476
18681886 176 18341326772973282106
19319366 153 17894628128439163634
20642791 105 17973711490583456128
20642791 35 18410853308608055050
21033648 29 17345452843641645067
21049683 271 18260556661692289381
21267235 1 18410016555265525715
21781055 127 16987463987474593163
22311459 1 18411135827768954659
23352939 185 18272094894138680408
23366157 5 18042960059312310537
23559900 14 18339917216651959241
23566358 27 18195523920785265655
24771293 8 18200297944728696640
24771750 20 17975145541044850148
249057 3 18411978032411569109
283562 15 18192435165105542682
3004659 81 18259708874599375470
3103668 31 18118965789385047205
3178227 256 18334871493768707731
335352 9 18410853249253966623
34797466 226 17704078413054485478
350125 39 18408605842854604517
5104073 3 18338801238626259067
59755656 215 18267304429087495900
9709674 26 18192991741480841179
9981440 41 17544187642116929017

> <PUBCHEM_SHAPE_MULTIPOLES>
583.31
13.46
5.31
1.04
0.61
7.53
-0.05
-11.32
2.3
-3.25
-0.15
-1.55
0.28
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1216.117

> <PUBCHEM_SHAPE_VOLUME>
335.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
