NMPC 358-3-Hydroxy-3-(4'-hydroxy-3'-methoxyphenyl)propionic acid (24871597)
  -OEChem-10152314443D

 27 27  0     1  0  0  0  0  0999 V2000
    1.5719    0.2521    2.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937    1.5066   -0.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980   -1.0537   -0.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    1.1380   -1.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345   -1.0505   -1.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790   -0.2963    1.2595 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3106   -0.4934    0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313    0.6480    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155    0.6076    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437   -1.7786    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958    0.4236   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242   -1.9627   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502   -0.8616   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813    0.1360   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538    2.7849    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933   -1.2602    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5337    0.7501    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046    1.6575    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242    1.5838    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877   -2.6465    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -2.9693   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    0.3620    2.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389   -2.0055   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    3.5292   -0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778    3.0241   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510    2.8738    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691    0.7948   -2.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 22  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24871597

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
64
8
43
12
44
57
23
21
42
5
62
48
61
16
33
35
15
28
25
59
58
3
39
54
34
51
29
17
60
7
41
27
32
4
20
49
47
13
37
24
1
14
46
36
22
38
26
2
30
53
56
10
52
40
31
55
9
50
45
63
18
19
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
10 -0.15
11 0.08
12 -0.15
13 0.08
14 0.66
15 0.28
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.4
23 0.45
27 0.5
3 -0.53
4 -0.65
5 -0.57
6 0.42
7 -0.14
8 0.06
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 14 anion
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
017B82AD00000006

> <PUBCHEM_MMFF94_ENERGY>
42.556

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18340476825168336013
12524768 44 17911789490497333963
12716758 59 18272090452767806531
13299463 15 17988372536893034686
13538477 17 17895740924052028603
13898156 1 17968079941663819770
14817 1 8646502781864716002
15775835 57 16878220982429364278
16945 1 18338505439327025595
17134986 127 18047756996616427237
17357990 137 17895474722284645952
17834072 14 17631448956900833222
19765921 60 16952811928445695200
19786989 88 16341990286612215154
19837323 101 18189074077891371114
20511035 2 17979335474920835651
20539784 86 15575851486421607920
20645476 183 17604418704134131939
20653085 51 18043273304314895582
22096605 113 15792002424347301455
22802520 49 18130512958993177094
228727 97 17968660535411458057
23557571 272 18272085037083435640
23559900 14 17916301629353684154
23598291 2 17751062618750901698
2748010 2 18200857505683817763
353137 74 17968662751440633125
430814 3 17677065550573201904
77492 1 17749378269768242418
81228 2 18342730867002409737
9981440 41 17103135041489198164

> <PUBCHEM_SHAPE_MULTIPOLES>
279.35
4.82
2.13
1.54
0.25
0.79
0.38
0.7
-1.92
-1.8
-0.18
1.64
0.14
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
579.424

> <PUBCHEM_SHAPE_VOLUME>
159.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
