NMPC 743-Chicoric acid (5281764)
  -OEChem-12012309123D

 52 53  0     1  0  0  0  0  0999 V2000
   -1.7147    1.7350   -0.5305 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056    1.7333    0.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681    3.6217   -1.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483    3.7054    1.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    4.0698   -1.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    4.0768    1.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757   -0.5266   -0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597   -0.5213    0.7657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7822   -3.8730    0.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7339   -3.9172   -0.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5996   -1.8260    0.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5635   -1.8639   -0.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377    2.0344   -0.6808 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3268    2.0407    0.6968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1325    3.3443   -1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326    3.3757    1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462    0.4094   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296    0.4092    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5298   -1.1569   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5037   -1.1736    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127    0.2969   -0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928    0.2889    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863   -0.9148   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638   -0.9240    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9838   -2.4130    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9481   -2.4400   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4423   -0.1299   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4223   -0.1434    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3503   -2.6420    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3113   -2.6762   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8088   -0.3591   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7853   -0.3797    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2629   -1.6150    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2299   -1.6460   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261    1.2833   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397    1.3147    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0645    1.2195   -0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    1.2064    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772   -1.8084   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549   -1.8130    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2752   -3.2164    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2348   -3.2459   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1366    0.8572   -0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1243    0.8521    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5096    0.4484   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    0.4304    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    4.4643   -2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019    4.5627    2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0129   -4.4559    0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615   -4.5010   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0764   -1.0046    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0454   -1.0388   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 47  1  0  0  0  0
  4 16  1  0  0  0  0
  4 48  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 18  2  0  0  0  0
  9 29  1  0  0  0  0
  9 49  1  0  0  0  0
 10 30  1  0  0  0  0
 10 50  1  0  0  0  0
 11 33  1  0  0  0  0
 11 51  1  0  0  0  0
 12 34  1  0  0  0  0
 12 52  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 25  2  0  0  0  0
 19 27  1  0  0  0  0
 20 24  1  0  0  0  0
 20 26  2  0  0  0  0
 20 28  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 29  1  0  0  0  0
 25 41  1  0  0  0  0
 26 30  1  0  0  0  0
 26 42  1  0  0  0  0
 27 31  2  0  0  0  0
 27 43  1  0  0  0  0
 28 32  2  0  0  0  0
 28 44  1  0  0  0  0
 29 33  2  0  0  0  0
 30 34  2  0  0  0  0
 31 33  1  0  0  0  0
 31 45  1  0  0  0  0
 32 34  1  0  0  0  0
 32 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281764

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
20
11
13
43
59
58
72
50
63
41
25
28
67
5
55
70
16
22
36
66
3
37
17
46
26
68
10
2
69
60
30
27
71
64
7
48
9
23
35
18
49
33
62
29
39
40
34
42
6
73
52
45
56
61
44
47
24
21
14
38
15
54
51
32
12
65
57
8
53
31
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.43
10 -0.53
11 -0.53
12 -0.53
13 0.34
14 0.34
15 0.66
16 0.66
17 0.71
18 0.71
19 0.03
2 -0.43
20 0.03
21 -0.14
22 -0.14
23 -0.18
24 -0.18
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.08
3 -0.65
30 0.08
31 -0.15
32 -0.15
33 0.08
34 0.08
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.5
48 0.5
49 0.45
5 -0.57
50 0.45
51 0.45
52 0.45
6 -0.57
7 -0.57
8 -0.57
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 donor
1 11 donor
1 12 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
3 3 5 15 anion
3 4 6 16 anion
6 19 25 27 29 31 33 rings
6 20 26 28 30 32 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
27

> <PUBCHEM_CONFORMER_ID>
005097E400000001

> <PUBCHEM_MMFF94_ENERGY>
79.4447

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.177

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18342457036635631928
11059845 2 18058183735020210057
11297750 10 18338785771648094512
11497681 19 18410856521844991942
11607047 191 12535633760310042965
11672396 167 18339921641281716279
117089 54 18335708260234684459
11756154 67 18408323302483398439
12013929 2 18408318879658710879
12539745 222 17917715651738440312
13150687 139 11242244126485827632
13248334 5 18053377983673867528
13631057 29 18336263436707977184
13673619 4 18410569591426748821
14340393 91 18040711455266004405
15131766 46 15336268118099653528
15152005 77 18201715137702715743
15773216 30 18265337399192239308
16067689 302 18273215318853887064
16992752 21 18334018263723141188
18335252 98 18341890789154369330
19246450 95 17632304428734270355
19301679 30 18130794408580132718
19841028 212 18335419093076398794
20771845 65 18342176704152156281
21049683 271 18335701676160342516
21130935 74 18124597746568597923
21267235 1 18410854360616540515
21344244 246 17968946409026212892
21403212 168 10592047959902412236
21716022 299 18114755935292409228
22224240 67 10303814284883429955
22899556 56 16629692713169460113
23523787 8 14923942379216151641
23523788 1 17417542319432743374
23559900 14 18116429435761735357
23729398 52 18268992175721907608
255183 451 18187926222418024181
3918712 181 9583250422185114119
393628 179 11314312775833411798
4107672 100 17677042431270949405
437815 12 18410856577120501987
44280117 145 18263363595536750036
4461854 278 17561362898638474542
5219985 9 18410854360632605136
54039377 194 18410857659568597358
5470011 282 18113618993572709134
54728670 133 16414921816902525049
5937810 71 11530746087017328015
6057620 51 18187651276556500342
6058803 2 16554505079856920613
636775 8 18410578362488640806

> <PUBCHEM_SHAPE_MULTIPOLES>
629.27
29.15
5.21
1.16
1.2
3.84
0
-43.56
0.17
-0.26
-0.03
-0.01
1.46
2.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1343.249

> <PUBCHEM_SHAPE_VOLUME>
345.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
