NMPC 1156-Isoliquiritigenin (638278)
  -OEChem-12162301523D

 31 32  0     0  0  0  0  0  0999 V2000
   -2.3962   -1.0144    2.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8810    1.6632    0.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980   -2.3316   -0.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3971    1.3724    0.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -0.4080   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873   -0.3988   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9439   -0.3794    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739   -1.1432   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992    0.2382   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876   -1.0203   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   -0.3949   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1390    0.3215    1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0941    0.9389   -1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140    0.9807    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139    0.9890   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -1.1917    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608    1.5841   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0545   -0.5967    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810    0.7913    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222    0.2102   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4109   -2.0758   -0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020    0.6468    0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6172    0.3505    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5374    1.4503   -2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741    1.6446   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284   -2.2751    0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474    2.6662   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9235   -1.2194    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -1.4866    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1682    1.5862    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    2.3375    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 29  1  0  0  0  0
  2 14  1  0  0  0  0
  2 30  1  0  0  0  0
  3  8  2  0  0  0  0
  4 19  1  0  0  0  0
  4 31  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
638278

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
17
12
20
8
16
11
1
21
7
3
22
9
4
18
10
15
19
5
6
13
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.53
10 -0.18
11 -0.14
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.57
30 0.45
31 0.45
4 -0.53
5 0.09
6 0.03
7 0.08
8 0.47
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
1 3 acceptor
1 4 donor
6 5 7 9 12 13 14 rings
6 6 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
57

> <PUBCHEM_CONFORMER_ID>
0009BD4600000002

> <PUBCHEM_MMFF94_ENERGY>
59.2449

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18343580771867959366
11089746 13 17417806267043251552
11370993 144 18113900429293190394
12236239 1 17632573833950961511
12507557 5 18341896328517508128
12596602 18 18114183038104273232
13103583 49 12757441497162604541
13167372 99 18271526373185719792
13288520 33 8070031077521145095
13533116 47 17750794350566816594
13551218 46 13695861502466760065
13583140 156 18187930615779093187
13668630 136 8430317948305184896
13675066 3 17967816054826287854
13685833 64 9295278461599057061
1420 369 11025795388296081784
14341114 176 17458346317010149012
14350574 20 9799689307444217702
14576447 43 9583527516737456340
15183329 4 17346609552123887492
15188451 53 16081656694180215347
15348495 7 17676209113020619432
16988056 13 13527340192954268697
1813 80 11963678763697509699
193927 3 8214150693819156880
19784866 240 8718537329582731089
200 152 8862942770889269135
20157964 124 18271244915810644087
20300324 65 15267345115252706363
204376 136 18343022181417418687
20645477 56 18334853926634996614
20645477 70 18341328895256936198
20871999 31 13542469764931119751
21033648 29 18261657221239474268
21033650 10 15768679541107823624
21637258 2 12396591762514912969
22393880 68 12463306764775585444
22950370 63 11241976966460689847
23402539 116 17846774100683679933
23402655 69 18273210937438300942
235170 7 12751244674886611872
23559900 14 17314523517112348543
27216 239 18334297582794820351
2767999 5 17918270944044753680
2838139 119 18339917109510528629
300161 21 17989201564861094234
3268164 11 15267343994202873793
34797466 226 13398620684560179290
351380 180 18335421244659867273
351380 3 11818995183986372824
4325135 7 18131067169616722327
465052 167 11602831180764604272
474 4 18059859424203580791
5104073 3 18335410323080397154
542803 24 17561081406222488742
5924683 9 17823141284109809163
602551 16 16081093718467455234
7970288 3 11025799803301591937
90127 26 18260271849968717678

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
13.99
1.65
1.14
6.85
0.12
-0.23
-7.28
-1.92
0.33
0.12
-1.46
0.15
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
796.156

> <PUBCHEM_SHAPE_VOLUME>
201.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
