NMPC 320-3,5-O-dicaffeoylquinic acid (3,5-dicaffeoylquinic acid) (6474310)
  -OEChem-10152314333D

 61 63  0     1  0  0  0  0  0999 V2000
   -2.2473    0.9377   -0.6362 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    1.0805   -0.9424 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729    2.1366    1.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175    0.3860   -2.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532    5.2638    0.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    4.4874    2.6897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3023   -0.4302    1.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9173    1.9925   -2.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4198   -2.5817    1.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7573   -1.9803    0.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3635   -2.1291   -0.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5343   -4.2925    1.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213    3.0481    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878    1.2779   -0.3633 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2549    2.1095   -1.4599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8863    2.5001    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662    3.3164   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657    1.5785   -1.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646    4.3193    1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255    0.0729    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    1.1506   -1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2187   -0.1586   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153    0.0119   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0084   -0.9823    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4289   -0.1478   -0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4114   -1.2842    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2452   -1.2318   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2662   -1.7957    1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6316   -1.0966   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8849   -1.0585   -1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6316   -2.3932    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5945   -2.0813    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4043   -2.1227    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2133   -1.3442   -1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4044   -3.4193    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0681   -1.8555   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7907   -3.2841    0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794    0.4323    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302    2.4207   -2.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508    2.2273    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410    3.2684    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039    3.6010   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075    4.1616   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531    2.3087   -2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892    2.4576    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    0.5992   -3.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030    6.1029    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    0.3760   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307   -0.6436   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6290   -1.4724    1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701    0.5575   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9011   -1.9723    2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1140   -0.1920   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2513   -0.6808   -1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5586   -2.5508    0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5685   -1.1677   -2.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9143   -4.3208    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9216   -2.6725    2.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0039   -1.1155   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5113   -1.9103   -1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -5.0141    1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 45  1  0  0  0  0
  4 18  1  0  0  0  0
  4 46  1  0  0  0  0
  5 19  1  0  0  0  0
  5 47  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  9 32  1  0  0  0  0
  9 58  1  0  0  0  0
 10 33  1  0  0  0  0
 10 59  1  0  0  0  0
 11 36  1  0  0  0  0
 11 60  1  0  0  0  0
 12 37  1  0  0  0  0
 12 61  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 52  1  0  0  0  0
 29 33  1  0  0  0  0
 29 53  1  0  0  0  0
 30 34  2  0  0  0  0
 30 54  1  0  0  0  0
 31 35  2  0  0  0  0
 31 55  1  0  0  0  0
 32 36  2  0  0  0  0
 33 37  2  0  0  0  0
 34 36  1  0  0  0  0
 34 56  1  0  0  0  0
 35 37  1  0  0  0  0
 35 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6474310

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
75
69
33
46
64
55
10
49
22
54
15
44
72
76
56
42
60
66
37
21
70
48
53
74
57
34
29
36
71
12
58
61
35
63
51
32
39
26
43
23
8
20
65
59
31
5
30
45
73
11
27
7
38
13
52
50
40
68
18
67
47
25
41
17
2
9
62
19
3
14
28
4
6
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.43
10 -0.53
11 -0.53
12 -0.53
13 0.34
14 0.28
15 0.28
18 0.28
19 0.66
2 -0.43
20 0.71
21 0.71
22 -0.14
23 -0.14
24 -0.18
25 -0.18
26 0.03
27 0.03
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 -0.15
32 0.08
33 0.08
34 -0.15
35 -0.15
36 0.08
37 0.08
4 -0.68
45 0.4
46 0.4
47 0.5
48 0.15
49 0.15
5 -0.65
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.45
59 0.45
6 -0.57
60 0.45
61 0.45
7 -0.57
8 -0.57
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 donor
1 11 donor
1 12 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
3 5 6 19 anion
6 13 14 15 16 17 18 rings
6 26 28 30 32 34 36 rings
6 27 29 31 33 35 37 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
0062CA4600000001

> <PUBCHEM_MMFF94_ENERGY>
96.9758

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.278

> <PUBCHEM_SHAPE_FINGERPRINT>
10258705 36 17678754542912323155
10369192 42 9583517611999423203
10673678 19 9079123262675129637
11297750 10 18411692201737555965
11409948 35 18333732442767183679
11456790 92 18342471356910554675
12013929 112 16878215408369429463
12838863 1 18334010554505426818
13008946 282 16844445115233723137
14068700 675 18336550430696966620
14359421 15 17458621177395061018
14617042 71 10375876281701348671
14664723 55 8070032198492122990
15350500 16 18272368672344293519
15392192 104 16917074386682194878
16993427 108 18341609296063989530
19301679 30 18200883855398090414
19304671 126 15213588960915277612
19841028 212 18260548926957270946
2026 5 18259983747573431627
20721686 146 10592046855689538242
212700 22 18113614590620028378
21344244 78 16630257973298431881
21792964 463 12180385900653012303
23523787 8 13984668057583101880
23528940 14 18263639581957349546
23569943 247 18410576206742287731
25242607 90 18131628997655478614
2851757 41 18187372003991366026
32027 91 18267867353787571451
3986486 107 15068339007967358551
406291 66 18335139752841436750
4112364 45 13973676273983243946
474113 269 18410011031341172647
4760202 70 18115039541832973102
5219985 9 18342460335191165688
5372103 7 8358255964773542994
5718773 13 18260548896818465094
6327066 14 9079110060072268696
6636798 310 18338794508454528242

> <PUBCHEM_SHAPE_MULTIPOLES>
691.01
32.27
5.74
1.78
25.43
4.99
-0.05
-56.25
-3.04
-6.87
-3.76
0.56
1.28
-1.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
1484.81

> <PUBCHEM_SHAPE_VOLUME>
376.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
