NMPC 1172-Kaempferol 3-O-rutinoside (5318767)
  -OEChem-12162301573D

 72 76  0     1  0  0  0  0  0999 V2000
    1.1633    0.0382   -1.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329   -2.6117   -0.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496   -3.5238   -0.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223   -2.3313   -3.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158   -0.3485   -2.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814    2.2874   -0.9870 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592    2.3160   -2.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498   -5.3800    1.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -3.5030    3.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184   -1.6981    2.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258    1.6498    1.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368    2.1227   -2.7820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693    1.7758   -3.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1520    0.9873    0.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579    2.1296    4.8716 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5459   -1.0263   -2.4403 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0375   -1.3266   -2.2749 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8737   -0.0689   -2.5119 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3368    1.1128   -1.7043 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4502   -4.1094    1.0838 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1529   -3.7406   -0.3684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1184   -3.0605    2.0411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5979   -2.8020    1.7539 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8252    1.2627   -1.8759 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6844   -2.2367   -2.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992   -2.4890    0.2647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2763   -2.3678   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0889    2.0661   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    1.9063    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775    1.9840   -1.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393    1.7251   -1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425    1.5706    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7527    1.9649    1.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4142    1.6329   -1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8243    1.3220    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442    3.1827    2.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    0.8023    2.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6953    1.3848   -1.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9003    1.2295   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869    3.2380    3.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3469    0.8576    3.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382    2.0753    3.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210   -0.7417   -3.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559   -1.7126   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    0.1803   -3.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963    0.9984   -0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -4.2176    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270   -4.5870   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473   -2.1311    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925   -3.6719    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973    1.5732   -2.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -3.0745   -2.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682   -1.9577   -2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -1.5322    0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852   -2.1320   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829   -1.5933    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7954   -3.3187    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360   -1.9972   -4.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223   -1.1108   -2.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    2.4334   -3.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0764   -5.3465    1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298   -4.3571    3.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9870   -1.6433    2.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859    1.1987    1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    4.0972    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   -0.1445    1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388    1.3109   -2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096    4.1896    3.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511   -0.0546    3.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1348    1.6755   -3.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7738    0.9535   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080    1.2354    5.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4 17  1  0  0  0  0
  4 58  1  0  0  0  0
  5 18  1  0  0  0  0
  5 59  1  0  0  0  0
  6 24  1  0  0  0  0
  6 28  1  0  0  0  0
  7 19  1  0  0  0  0
  7 60  1  0  0  0  0
  8 20  1  0  0  0  0
  8 61  1  0  0  0  0
  9 22  1  0  0  0  0
  9 62  1  0  0  0  0
 10 23  1  0  0  0  0
 10 63  1  0  0  0  0
 11 29  1  0  0  0  0
 11 32  1  0  0  0  0
 12 30  2  0  0  0  0
 13 34  1  0  0  0  0
 13 70  1  0  0  0  0
 14 39  1  0  0  0  0
 14 71  1  0  0  0  0
 15 42  1  0  0  0  0
 15 72  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 24  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  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
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  2  0  0  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 64  1  0  0  0  0
 36 40  1  0  0  0  0
 36 65  1  0  0  0  0
 37 41  2  0  0  0  0
 37 66  1  0  0  0  0
 38 39  2  0  0  0  0
 38 67  1  0  0  0  0
 40 42  2  0  0  0  0
 40 68  1  0  0  0  0
 41 42  1  0  0  0  0
 41 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5318767

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
94
117
49
158
211
78
50
210
28
16
53
133
129
81
124
177
69
46
85
149
203
26
125
132
190
7
83
144
160
193
35
19
65
43
56
112
159
192
187
198
214
36
87
161
3
162
170
13
150
25
140
126
207
180
152
116
1
84
208
86
136
12
166
8
17
22
179
171
90
41
102
186
213
89
215
195
93
143
45
201
62
188
122
147
95
205
114
32
138
80
110
70
176
153
59
168
173
6
99
42
27
146
72
113
98
199
9
167
181
71
31
148
154
104
88
156
18
77
20
200
165
194
134
58
174
91
184
14
68
120
100
151
145
57
115
127
82
155
111
73
169
107
196
178
123
97
63
47
197
23
175
164
128
109
105
163
183
66
5
92
54
119
103
4
48
15
74
33
40
44
79
142
121
34
130
172
24
139
137
96
39
157
55
51
21
52
38
29
209
135
189
202
30
118
37
106
60
67
61
206
75
185
212
131
64
108
182
76
101
204
11
191
10
141

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.56
10 -0.68
11 -0.16
12 -0.57
13 -0.53
14 -0.53
15 -0.53
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.56
22 0.28
23 0.28
24 0.56
25 0.28
26 0.28
28 0.09
29 0.05
3 -0.56
30 0.47
31 0.09
32 0.08
33 0.03
34 0.08
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 0.08
4 -0.68
40 -0.15
41 -0.15
42 0.08
5 -0.68
58 0.4
59 0.4
6 -0.36
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 0.15
69 0.15
7 -0.68
70 0.45
71 0.45
72 0.45
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
26
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 acceptor
1 13 donor
1 14 donor
1 15 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 16 17 18 19 24 rings
6 11 28 29 30 31 32 rings
6 3 20 21 22 23 26 rings
6 31 32 34 35 38 39 rings
6 33 36 37 40 41 42 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <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>
57

> <PUBCHEM_CONFORMER_ID>
0051286F00000002

> <PUBCHEM_MMFF94_ENERGY>
132.1303

> <PUBCHEM_FEATURE_SELFOVERLAP>
132.122

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 18058455304963714692
10305334 12 17479117242541164482
11007060 377 17685810950888545158
11112662 9 17627751414606241585
11421498 54 17557999337622366276
11445158 3 11498926833877267653
11578080 2 17770517622311622329
12156800 1 18190728915921604682
12539773 59 16469821295126950505
12597179 24 17916004944916454009
13165054 342 18262505022857212018
15274700 242 16517948483076480172
19319366 153 17408836240303332801
20764821 26 18186792596017899023
244849 19 17774443914125730593
35225 105 17977070742617399365
463206 1 16599009548115347263
469060 322 16380649016961725795
50150288 127 16763983631005043514
550186 83 17391084999019880827
6376802 137 17557997143253209054

> <PUBCHEM_SHAPE_MULTIPOLES>
776.3
7.36
5.74
4.87
5.17
5.28
2.03
-4.07
-3.66
-1.52
4.7
-4.82
-1.11
4.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1693.184

> <PUBCHEM_SHAPE_VOLUME>
415.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
