NMPC 307-3,4-Dicaffeoylchina (6474309)
  -OEChem-10152314303D

 61 63  0     1  0  0  0  0  0999 V2000
   -1.4630   -1.2189   -0.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639   -2.0992    0.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -2.8532    0.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650   -4.1904    2.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445   -6.0254   -0.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0219   -4.8233    0.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300   -0.3198   -2.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962   -2.7703   -1.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2397    6.1642   -1.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9725    2.0536   -1.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6898    6.6616    1.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0296    3.0592    0.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871   -3.9071    0.2404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9586   -2.4306   -0.7589 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0505   -3.0537    0.2095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1189   -3.3911   -1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -3.5167    1.5086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7663   -4.4826    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222   -4.9384   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092   -0.2504   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -2.0704   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032    0.9180   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   -1.0306    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081    2.0137   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042   -0.8040   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281    3.2325   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    0.2074   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9977    4.1355   -1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    0.6611   -1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509    3.4830    1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2376    0.7111    1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4904    5.2888   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0779    1.6190   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433    4.6366    1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876    1.6686    1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2132    5.5394    0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1077    2.1227    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322   -2.2094   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085   -3.9388   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297   -4.2312   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662   -2.8834   -1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577   -2.6535    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488   -5.4289    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558   -4.7314    2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881   -2.4399    0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707   -4.4745    3.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9052   -6.7124   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345    0.8238    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -0.4736    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781    2.0413   -2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362   -1.3770   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2172    3.9432   -2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1075    0.2716   -2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399    2.8191    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547    0.3729    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166    4.8220    2.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2027    2.0499    2.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3280    5.8286   -2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8028    1.5963   -2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989    6.6669    2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8990    3.2899    1.8709 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 17  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 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  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 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 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>
6474309

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
43
38
97
80
61
117
114
112
93
107
8
13
122
103
39
49
113
102
95
84
81
62
42
94
26
90
109
108
58
27
104
88
100
78
79
37
25
85
71
15
44
10
74
31
99
106
41
66
55
89
53
92
23
63
52
47
48
69
22
24
18
16
33
75
118
35
29
11
64
110
82
76
50
83
51
91
46
57
123
45
30
28
59
98
60
87
121
119
14
65
32
9
17
56
96
40
101
73
3
5
54
115
4
67
20
105
2
21
111
70
120
68
12
72
86
19
77
7
116
34
6

> <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
17 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>
4

> <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>
51

> <PUBCHEM_CONFORMER_ID>
0062CA4500000001

> <PUBCHEM_MMFF94_ENERGY>
96.316

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.279

> <PUBCHEM_SHAPE_FINGERPRINT>
10816530 23 17905050253730409011
10937287 8 18266736874738592466
11059845 2 18121468347238534634
11062273 29 8970323198540814323
11505856 67 18340758278664922717
12677640 9 18337396044679588109
12788726 201 18261663887150277475
14251764 75 18196655086053734456
14565420 104 18047754797698601433
14705955 166 18337666546567705698
15142526 21 18123469371905543501
15274700 21 18343306998237349865
15400415 2 18194401087174874988
15419008 47 17984705786385105154
15513586 35 16952836092412316612
15968369 153 17982165936121513884
15980000 95 18122064475534774263
16096371 109 17545043706556424329
16992779 147 17406565705927244273
20238998 120 18122904498113345903
20691028 202 18338233752887335420
21133410 62 18196948681291031472
21927370 108 17975989970080733771
27425 322 18053382102525242975
283562 15 18187920741718604715
354706 132 18408893932376623532
44280116 191 17908150876469048072
5171179 24 17617076441687913287
5223283 242 9726191315390285801
57527585 21 18199164296010353767
6058803 2 18188751882868746194
6201320 215 18339913922791845104
6673363 416 17977397350160697940
9555976 147 18192124115364269354
9849439 229 18265048042390916588
9961470 85 18268708312779250860

> <PUBCHEM_SHAPE_MULTIPOLES>
691.01
17.4
11.89
1.62
40.58
2.9
0.17
27.49
-0.54
-28
2.81
0.13
0.33
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1485.294

> <PUBCHEM_SHAPE_VOLUME>
376.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
