NMPC 1171-Kaempferitrin (5486199)
  -OEChem-12162301573D

 71 75  0     1  0  0  0  0  0999 V2000
   -3.9321    1.8355   -1.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0911   -0.8575   -0.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420    0.2924    0.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749    1.1221    0.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5054   -0.0177   -0.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0643    2.7032    0.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    1.1123   -0.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2503   -1.2614    1.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6155   -0.2537   -2.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7872    0.7950   -2.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096   -0.9650    0.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007    2.5991    0.8311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035    3.8343    0.8768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755   -5.9018   -0.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2061    0.5400    0.1500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2357    2.0209   -0.2302 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4200    0.6665   -0.0440 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4109   -0.8612    0.0250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1879   -0.2230   -0.6991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8146    2.6005   -0.2044 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3949    1.1747   -1.0592 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9799   -1.3707    0.2467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8214    0.4585   -0.6554 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0171    0.5716   -0.7919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7736    4.0371   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8977   -2.8930    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669    0.2533    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164    1.2269    0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423    1.4428    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1243    1.5307    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348    0.1935    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1731   -0.8869    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239    0.0834    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216    2.4777    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325    2.5903    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282   -2.2010    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1970   -2.6805   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -2.9661    1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177   -3.9241   -1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012   -4.2098    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -4.6887    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9657    0.4344    1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6935    2.1404   -1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2040    1.0874    0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8417   -1.2734   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1285   -1.2611   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4321    2.6087    0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3628    2.2692   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6195   -1.0688    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984   -0.0002   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686    0.8196   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1523    4.0957   -1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3589    4.7124   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407    4.4018   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2487   -3.2588   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4855   -3.3700    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573   -3.2217    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7161    0.0251   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2116    3.6037    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3478    0.7518    0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3721   -2.2236    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5296    0.6415   -2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6731   -0.1661   -2.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7716   -0.8992    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444    3.3657    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0014   -2.1008   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -2.6061    2.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    3.7919    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989   -4.2864   -2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951   -4.8008    2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8604   -6.0737   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 23  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 23  1  0  0  0  0
  3 27  1  0  0  0  0
  4 24  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  1  0  0  0  0
  5 58  1  0  0  0  0
  6 16  1  0  0  0  0
  6 59  1  0  0  0  0
  7 17  1  0  0  0  0
  7 60  1  0  0  0  0
  8 18  1  0  0  0  0
  8 61  1  0  0  0  0
  9 19  1  0  0  0  0
  9 62  1  0  0  0  0
 10 21  1  0  0  0  0
 10 63  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 30  2  0  0  0  0
 13 35  1  0  0  0  0
 13 68  1  0  0  0  0
 14 41  1  0  0  0  0
 14 71  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  1  0  0  0  0
 18 45  1  0  0  0  0
 19 23  1  0  0  0  0
 19 46  1  0  0  0  0
 20 25  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 22 26  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 30  1  0  0  0  0
 27 32  2  0  0  0  0
 28 33  1  0  0  0  0
 28 34  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 35  2  0  0  0  0
 31 33  2  0  0  0  0
 32 36  1  0  0  0  0
 33 64  1  0  0  0  0
 34 35  1  0  0  0  0
 34 65  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 66  1  0  0  0  0
 38 40  2  0  0  0  0
 38 67  1  0  0  0  0
 39 41  2  0  0  0  0
 39 69  1  0  0  0  0
 40 41  1  0  0  0  0
 40 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5486199

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
81
154
168
131
121
179
159
173
63
174
125
162
160
137
134
164
158
151
176
72
90
172
127
170
141
155
79
126
143
91
87
140
32
142
115
161
59
76
70
97
129
149
51
71
157
139
85
69
27
89
187
181
68
86
104
95
62
99
144
148
119
136
166
177
175
150
84
165
57
82
80
186
103
124
64
152
77
53
73
138
38
78
109
28
114
35
42
36
133
102
128
40
167
43
122
101
112
60
33
182
117
66
83
100
111
185
48
183
24
93
108
123
55
132
19
54
156
41
118
18
130
92
145
20
58
106
50
31
29
105
146
98
75
153
184
44
46
107
39
178
94
52
21
74
180
17
110
171
23
116
65
120
34
9
88
12
61
113
67
22
25
37
10
147
15
11
26
135
8
45
30
56
16
2
14
96
163
49
5
47
169
13
6
7
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 -0.56
10 -0.68
11 -0.16
12 -0.57
13 -0.53
14 -0.53
15 0.28
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.28
23 0.56
24 0.56
27 0.09
28 0.08
29 0.09
3 -0.36
30 0.47
31 0.08
32 0.05
33 -0.15
34 -0.15
35 0.08
36 0.03
37 -0.15
38 -0.15
39 -0.15
4 -0.36
40 -0.15
41 0.08
5 -0.68
58 0.4
59 0.4
6 -0.68
60 0.4
61 0.4
62 0.4
63 0.4
64 0.15
65 0.15
66 0.15
67 0.15
68 0.45
69 0.15
7 -0.68
70 0.15
71 0.45
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
25
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 acceptor
1 13 donor
1 14 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 15 16 19 20 23 rings
6 11 27 29 30 31 32 rings
6 2 17 18 21 22 24 rings
6 28 29 31 33 34 35 rings
6 36 37 38 39 40 41 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
21

> <PUBCHEM_CONFORMER_ID>
0053B67700000001

> <PUBCHEM_MMFF94_ENERGY>
138.6562

> <PUBCHEM_FEATURE_SELFOVERLAP>
127.038

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18195526123951046688
10119406 146 18411420600689672751
10190206 1 18338225051547123703
10254770 206 17902499395244884914
10391435 84 18271239517669574064
10622 236 16696102433355410758
11007060 377 18410854382550605921
11578080 2 16770125907497057739
11991303 11 18333168362778154895
12643181 29 18411135866227877506
12758862 11 18272087223438424976
13540713 4 18057315313363847200
13690498 29 18192998337981045078
14400156 350 17828749652742282445
14674994 50 16128081368838549375
15183329 4 18410849941285460820
15230672 131 18335979783814186370
15347591 1 18266178516954744600
15361156 5 18117287066782658626
15890870 6 18338231567139046893
15927050 60 18409443674825879731
16628084 112 18120088377671059346
19301676 85 18339926987666745126
19319366 153 17822850875421937538
19958102 18 18336254678647525901
21133665 82 18269837528031691470
21703447 108 17909257319661155098
22311459 1 18412265021451158632
23559900 14 18270392927274552432
23576562 1 18116719706024880181
249057 3 18411136969702280069
2747138 104 9511450139711002092
335352 9 18413106173542351333
3383291 50 18412823564789356979
3610482 184 17968107468199137830
4058900 60 18191025595742017113
4073 2 18338514265822357632
44062 13 18339361980117189314
513202 73 18193000550338030899
5265222 85 18337952294894756065
563151 40 17967816071848285371
57527295 17 18187642578820465338
58902169 19 17676492770120233244
59755656 520 18334008389698809319
613672 6 17845950592866797972
6523845 18 13551471480135304356
6691757 9 18201167571904468544
6698420 124 18273220781430069177
70251023 43 17834393801977614227

> <PUBCHEM_SHAPE_MULTIPOLES>
761.59
21.56
5.69
1.21
31.74
6.55
0.37
-4.49
4.83
-9.38
-0.52
0.15
0.13
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1661.143

> <PUBCHEM_SHAPE_VOLUME>
406.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
