NMPC 658-myricetin-3-O-galactopyranoside (5491408)
  -OEChem-12012307063D

 54 57  0     1  0  0  0  0  0999 V2000
    0.7250   -2.6992    0.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -0.6106    1.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381   -2.2846    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441   -4.2589    0.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530    0.0369    0.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885   -4.6934   -1.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202    1.8071   -0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242   -1.9343    1.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4995   -2.0564    0.8868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4904    1.7504   -1.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    4.5601    1.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    2.6580   -2.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180    4.4038   -0.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814   -2.2132   -0.4280 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8709   -3.6142   -0.4793 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6997   -1.3081    0.5236 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3730   -3.5159   -0.7884 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2028   -1.3547    0.2086 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6871   -4.8770   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6352   -0.0382    0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    1.1897    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8955   -0.8123    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087   -0.1572    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066    1.1242   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305    2.0313    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3457   -0.8047    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1430    1.7679   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113    1.9500   -1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883    2.9100    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808   -0.1591   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3800    1.1247   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258    3.7066    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    2.7466   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062    3.6250   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879   -1.7773   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855   -4.2280   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8933   -1.5970    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   -3.0517   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -0.9129   -0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565   -5.3603    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134   -5.5450   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801   -1.3750    0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9975   -4.2699    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427    0.5582    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493   -4.0895   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598    2.7681   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311    1.2713   -1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852    2.9799    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4474   -0.6560   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477   -2.4078    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2385    2.6286   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755    5.0307    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055    1.9979   -2.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    4.2119   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 42  1  0  0  0  0
  4 15  1  0  0  0  0
  4 43  1  0  0  0  0
  5 16  1  0  0  0  0
  5 44  1  0  0  0  0
  6 19  1  0  0  0  0
  6 45  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  8 22  2  0  0  0  0
  9 26  1  0  0  0  0
  9 50  1  0  0  0  0
 10 31  1  0  0  0  0
 10 51  1  0  0  0  0
 11 32  1  0  0  0  0
 11 52  1  0  0  0  0
 12 33  1  0  0  0  0
 12 53  1  0  0  0  0
 13 34  1  0  0  0  0
 13 54  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 46  1  0  0  0  0
 28 33  1  0  0  0  0
 28 47  1  0  0  0  0
 29 32  2  0  0  0  0
 29 48  1  0  0  0  0
 30 31  2  0  0  0  0
 30 49  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5491408

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
29
51
46
41
47
36
26
37
50
45
7
27
42
32
44
48
20
33
49
21
31
10
34
16
24
30
53
14
12
5
39
6
38
28
35
19
13
25
2
9
23
11
17
43
22
15
40
18
3
4
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.56
10 -0.53
11 -0.53
12 -0.53
13 -0.53
14 0.28
15 0.28
16 0.28
17 0.28
18 0.56
19 0.28
2 -0.36
20 0.09
21 0.05
22 0.47
23 0.09
24 0.08
25 0.03
26 0.08
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 0.08
32 0.08
33 0.08
34 0.08
4 -0.68
42 0.4
43 0.4
44 0.4
45 0.4
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.45
51 0.45
52 0.45
53 0.45
54 0.45
6 -0.68
7 -0.16
8 -0.57
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 acceptor
1 10 donor
1 11 donor
1 12 donor
1 13 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 donor
6 1 14 15 16 17 18 rings
6 23 24 26 27 30 31 rings
6 25 28 29 32 33 34 rings
6 7 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
195

> <PUBCHEM_CONFORMER_ID>
0053CAD000000001

> <PUBCHEM_MMFF94_ENERGY>
106.8994

> <PUBCHEM_FEATURE_SELFOVERLAP>
106.698

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 17401225841981989099
10675989 125 16964065005244713959
1100329 8 18268995457086424870
11045515 52 17901391091016368540
11582403 64 16770678931317652360
12156800 1 16127236995917412774
12160290 23 16819121875790653520
12422481 6 18042667563571338232
12788726 201 17543067888023528075
131258 43 18057342599907835054
13540713 4 18113621197265133769
1361 2 18340760451407158399
138480 1 18338799996657880264
13911987 19 18265635220602962718
140371 6 18267309729150199913
14659021 117 17255966667438293554
15081414 286 18194971734220536403
15082195 135 18340186563021204687
15230672 131 18119812667696416692
15420108 30 18049703399013012408
15439362 3 18408880754578188765
15664445 248 18127704742114168334
15927050 60 18124596637796680838
18681886 176 18412258411718309074
20642791 13 17981041912508354144
21120745 212 17766855926869208876
21304303 282 17408773950092036164
21796203 349 18050604834811855490
21857420 4 17977662013569639340
22149856 69 18261969544105667585
22393880 68 18198351847390938021
23559900 14 18337947905443116803
24771750 20 18334869328735983853
25019877 29 17632286845102056326
255183 313 17331983006010218195
3298306 158 18266748054765434348
38695281 34 18339641269013516632
4280585 95 18045213847685525242
46194498 28 18114462267382852173
463206 1 18340204068986558895
495365 180 18340761654188132809
5265222 85 17685510032568654068
5309563 4 18197496225249118830
57527585 103 17174945987764635506
6004065 56 18340193095212897735
6443956 14 18339923701757430240
653340 110 17333079232046066976
6669772 16 18127698338624170788
7399639 24 17695040238269304690

> <PUBCHEM_SHAPE_MULTIPOLES>
623.4
9.61
7.14
1.28
14.15
1.47
-0.14
-0.75
-2
-9.96
-0.5
-0.45
-0.77
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
1375.807

> <PUBCHEM_SHAPE_VOLUME>
330.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
