NMPC 341-3-caffeoylquinic acid (chlorogenic acid) (1794427)
  -OEChem-10152314403D

 43 44  0     1  0  0  0  0  0999 V2000
   -1.0078    1.4574    0.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759   -1.0402    1.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792    3.1535   -0.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2927    1.5258    0.5209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656   -2.5621   -1.7381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -3.4529    0.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354    0.4509    2.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6628   -1.7287    0.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3949   -0.0879   -1.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066   -1.0453   -0.0043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3597    1.0217    0.2742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3870   -0.4889    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7104   -0.2847   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445    1.7612   -0.7353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6808    1.2292   -0.7352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7664   -2.4871   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108    0.8730    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    0.8376    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573    0.2951    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    0.1919    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023   -0.7279    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    1.0167   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814   -0.8255    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2376    0.9192   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1489   -0.0019   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940    1.2592    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   -0.6920   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -1.0235    0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7430   -0.6412   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4156   -0.4587   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159    1.6690   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2678    1.7504   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567   -1.4850    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595    3.4687   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2037    1.1873    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2302   -3.4866   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    1.2402   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472   -0.1181    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241   -1.3748    1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902    1.7621   -1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199    1.5666   -2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5702   -1.4590    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786   -0.9577   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 33  1  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  1  0  0  0  0
  4 35  1  0  0  0  0
  5 16  1  0  0  0  0
  5 36  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 23  1  0  0  0  0
  8 42  1  0  0  0  0
  9 25  1  0  0  0  0
  9 43  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1794427

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
63
106
119
102
96
146
130
69
112
100
35
135
66
121
93
24
17
54
110
95
92
82
84
72
10
80
125
76
86
137
67
124
39
75
26
132
142
158
128
74
107
23
94
50
18
79
65
141
133
16
44
115
83
68
56
87
134
62
123
30
111
156
53
81
99
37
25
113
77
89
33
136
5
20
31
149
155
157
114
108
4
138
57
47
131
55
70
41
101
49
73
126
13
64
52
129
46
104
98
38
61
6
154
36
103
144
97
14
147
109
85
58
150
127
140
8
117
22
51
12
145
3
42
88
159
19
60
78
32
148
152
2
105
11
139
45
90
9
34
15
143
59
48
120
28
151
29
122
118
7
27
153
71
91
43
116
40

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.43
10 0.34
11 0.28
14 0.28
15 0.28
16 0.66
17 0.71
18 -0.14
19 -0.18
2 -0.68
20 0.03
21 -0.15
22 -0.15
23 0.08
24 -0.15
25 0.08
3 -0.68
33 0.4
34 0.4
35 0.4
36 0.5
37 0.15
38 0.15
39 0.15
4 -0.68
40 0.15
41 0.15
42 0.45
43 0.45
5 -0.65
6 -0.57
7 -0.57
8 -0.53
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
3 5 6 16 anion
6 10 11 12 13 14 15 rings
6 20 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
10

> <PUBCHEM_CONFORMER_ID>
001B617B00000001

> <PUBCHEM_MMFF94_ENERGY>
69.5883

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.134

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18260269676847310276
10803635 8 18341327825324139431
11135609 149 15793395364637434674
11135609 99 18058163935447945374
11315181 36 16630525141765043737
11524674 6 17203326711055562239
11796584 16 18272088275646882718
12236239 1 17894632530595310452
12616971 3 17894911815333697088
12969540 114 15140673700589332536
13167823 11 18260546714900926680
13690498 29 18335980969346031135
14251751 18 18343578573197988810
14251752 14 18335981991574504242
14251757 5 18336549437953132858
14528608 73 17894633665078456892
15183329 4 18187364311988625508
15250474 111 18187912959501238714
16990350 14 16687958921869602760
16992828 155 17243011250766920165
17780758 139 17346606300179847931
17844677 252 18343864433183925704
17870717 6 18343301466134465861
18927931 339 18411983580986946359
20281389 69 11818994089439417596
21033648 144 15936980755268983166
21307412 95 18197203958064547143
21623969 137 16415483761859342068
220451 1 18335707113699293376
22393880 68 18410569604749091504
23081809 10 17676206849915674136
23198884 109 17240484693103692497
23402539 116 17749108876856567884
23559900 14 18270387390819283672
25122255 55 17917721171452033822
2838139 119 16515402984893114388
3004659 81 18333729084023260218
314173 85 16343704322435308352
4015057 19 17313677052499837044
44062 13 18342172288956501799
484985 159 17917719028448294179
497634 4 16660364801122216675
531348 171 18262516992066090635
559249 180 18412257312137531015
59755656 520 16298673806429084089
6437827 68 18341047437191127598
7495541 125 18272930553357325456
7970288 3 17833548273484051355

> <PUBCHEM_SHAPE_MULTIPOLES>
461.66
17.58
2.56
1.31
23.55
1.17
-0.07
4.25
4.19
-4.8
0.47
0.3
0.12
-1

> <PUBCHEM_SHAPE_SELFOVERLAP>
981.935

> <PUBCHEM_SHAPE_VOLUME>
254.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
