NMPC 1088-Glycyrrhetinic acid  (10114)
  -OEChem-12162303113D

 80 84  0     1  0  0  0  0  0999 V2000
    6.7804   -1.8284   -0.9324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941   -1.3875    2.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9223   -3.0159    0.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3557   -1.3415    0.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9135    1.2983    0.4277 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0796   -0.2382    0.7270 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5167   -0.1280    0.6561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5336    1.0753   -0.2832 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5675    0.2024   -0.7002 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8900    2.2121   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611    0.0402    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0407    1.5796   -1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0793   -0.0653   -1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832   -0.0213    0.3562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5425    1.3836    0.3186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3134    2.4221   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017   -1.7248    0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126    2.2754   -0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -0.8156    1.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    2.0460    1.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3896   -1.5621   -0.7563 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6649    0.5931    1.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9749   -2.0072    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362    0.5262   -1.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535   -0.9201   -0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099   -0.7879    1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0491    1.2802   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7633   -1.0039   -1.1201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3637    0.4021   -1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    0.8579   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3132    0.1771   -2.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706    2.0411    1.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167   -1.7923   -2.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4498   -1.7728   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864   -0.7374   -0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0435   -0.4922   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735    2.9082    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    2.8801   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    1.4870   -2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8502    2.3167   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051   -0.5277    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722    3.0316   -1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    3.0286    0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -2.3709    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975   -2.0472    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614    3.2774   -0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480    1.8870   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    1.6434    2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898    2.0147    2.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903    3.1102    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588   -2.1877   -1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.4407    2.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868    0.3066    2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    1.6625    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165   -1.5483    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602   -3.0848    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709    1.0408   -2.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183   -0.5463   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187    0.6755   -2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791   -0.5457   -1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -1.9205   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   -1.4700    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4493    2.2852   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6045    0.9161    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4535    0.3473   -1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9846    0.8902   -2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1941    0.5925    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0707    0.8035   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7688    1.9079   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6175   -0.4131   -3.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1809    1.2305   -2.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3291   -0.1042   -2.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0366    1.4583    2.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498    2.1198    2.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    3.0509    1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186   -1.2582   -3.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5420   -2.7801   -2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0892   -1.9474   -2.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637   -1.4534   -0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3545   -3.5317    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 79  1  0  0  0  0
  2 19  2  0  0  0  0
  3 34  1  0  0  0  0
  3 80  1  0  0  0  0
  4 34  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  0  0  0  0
  7 19  1  0  0  0  0
  7 35  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  2  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 21  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 23  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 26  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 28  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 29  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10114

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
11 -0.28
14 0.14
19 0.49
2 -0.57
21 0.28
26 -0.14
28 0.06
3 -0.65
34 0.66
4 -0.57
62 0.15
7 0.06
79 0.4
8 0.14
80 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 13 30 31 hydrophobe
3 3 4 34 anion
6 14 15 25 27 28 29 rings
6 5 6 7 9 10 12 rings
6 5 7 8 11 19 26 rings
6 6 9 13 17 21 23 rings
6 8 11 14 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000278200000001

> <PUBCHEM_MMFF94_ENERGY>
160.0151

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.044

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 9943521934038209999
10369192 42 17341781746616671616
10554248 39 16226052150785288626
10622 236 17898556580579831554
11545043 162 17489586740441749049
117089 54 18123755515760937231
11796584 16 17418094265579477582
12166972 35 18130791174348615064
12236239 1 18408888412356846653
12422481 6 16343708763520832125
12633257 1 16558473110221207079
12788726 201 18193849137138886872
12969540 114 15502096345098194177
13009979 54 18343589538265911129
13224815 77 16877941616160399817
13583140 156 16128373727510384689
13690498 29 18408885118549532213
13782708 43 17275100630655693318
13911987 19 16588025701805559991
14251751 18 17489583484809189671
14347332 77 18342174471090077589
14739800 52 12396569776012790588
14767858 380 17967537886921459262
14856354 85 17988649553915472205
14950920 106 15051448388257477743
15082195 135 17605572139730106364
15183329 4 18260547801280064062
15537594 2 18334298639272548361
15788980 27 15770052822251064409
15799311 1 18340219487407156046
17349148 13 17894628171519827769
17492 54 16950285104965112442
17909252 39 18342458140805840618
1813 80 16128657436223576176
18927931 339 18060700598592029887
20775438 99 17835220617209685286
21033648 29 15482096181476236161
21267235 1 18335704962321559163
21859007 373 13397534285858156483
22122407 14 11747236636000653550
22393880 68 18113607993908178165
23522609 53 18121251764047933852
23559900 14 18342729763159482257
23569914 2 13192571243422094038
23569943 247 17973726879362270154
24771293 8 18259983804120163364
2838139 119 14490463214290002358
392239 28 13973676196826650638
463206 1 18200870781090847318
484989 97 17677348228172943882
5104073 3 17775286058027406232
57527293 21 16558462119358010141
6009941 240 16629404631941944000
7495541 125 17704348883860967736

> <PUBCHEM_SHAPE_MULTIPOLES>
676.23
15.13
2.59
2.04
1.67
0.09
-0.03
8.03
5.54
-1.63
-0.11
0.78
0.25
-0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
1446.516

> <PUBCHEM_SHAPE_VOLUME>
369.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
