NMPC 015-(+)-Catechin gallate (5276454)
  -OEChem-10062318483D

 50 53  0     1  0  0  0  0  0999 V2000
    2.8862    0.9279   -0.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328   -0.4573    0.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3129   -3.8957   -0.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572   -1.1042   -0.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    4.8445   -1.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -2.2752    1.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918    5.7656    0.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1843    0.9364   -0.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3731   -3.8100   -0.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6254   -1.4279   -0.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601   -0.3627    0.3807 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4749    0.7974   -0.4148 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5327   -1.6695   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202   -1.5078   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032   -0.2385   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    2.1283   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8448   -2.6405   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927   -0.1043   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140    2.8860   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851    2.5879    1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309   -2.5051   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048   -1.2372   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996   -1.4622    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694    4.1095   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    3.8116    1.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255    4.5725    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -1.4534    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293   -2.6465    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -0.2520    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5837   -0.2433   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6788   -2.6380   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3060   -1.4364   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091   -0.2068    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293    0.6205   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -2.0078   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -2.4650    0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364    0.8875   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    2.5263   -2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    2.0154    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709   -3.3840   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    4.1614    2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -4.5492   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3800   -0.1579   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382   -3.5821    0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853    0.6854    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109    4.3686   -2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645    5.9217    1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5320    1.6545   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7780   -4.5357    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9587   -2.3413   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  3 42  1  0  0  0  0
  4 22  1  0  0  0  0
  4 43  1  0  0  0  0
  5 24  1  0  0  0  0
  5 46  1  0  0  0  0
  6 23  2  0  0  0  0
  7 26  1  0  0  0  0
  7 47  1  0  0  0  0
  8 30  1  0  0  0  0
  8 48  1  0  0  0  0
  9 31  1  0  0  0  0
  9 49  1  0  0  0  0
 10 32  1  0  0  0  0
 10 50  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 19 24  1  0  0  0  0
 19 38  1  0  0  0  0
 20 25  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28 44  1  0  0  0  0
 29 30  2  0  0  0  0
 29 45  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5276454

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.36
10 -0.53
11 0.28
12 0.42
13 0.14
14 -0.14
15 0.08
16 -0.14
17 0.08
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 0.08
23 0.63
24 0.08
25 -0.15
26 0.08
27 0.09
28 -0.15
29 -0.15
3 -0.53
30 0.08
31 0.08
32 0.08
37 0.15
38 0.15
39 0.15
4 -0.53
40 0.15
41 0.15
42 0.45
43 0.45
44 0.15
45 0.15
46 0.45
47 0.45
48 0.45
49 0.45
5 -0.53
50 0.45
6 -0.57
7 -0.53
8 -0.53
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 10 donor
1 3 donor
1 4 donor
1 5 donor
1 6 acceptor
1 7 donor
1 8 donor
1 9 donor
6 1 11 12 13 14 15 rings
6 14 15 17 18 21 22 rings
6 16 19 20 24 25 26 rings
6 27 28 29 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
998

> <PUBCHEM_CONFORMER_ID>
0050832600000002

> <PUBCHEM_MMFF94_ENERGY>
96.5056

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.019

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18123191196208177262
10930396 42 18193811930448255250
11045515 52 18409452470559205329
11093857 51 17321553025893149573
11386260 185 18265033904128153551
11720765 8 18270115850529274441
12160290 23 17761813613482815760
12342043 65 17316786552977199691
12516196 113 18412825802520149626
12788726 201 18262515880139183250
13590594 115 18410865352065897929
13631057 29 18411140191634270036
13692114 37 17692792810257254441
138480 1 14952093819804707537
14028597 1 17677036950940081162
140371 6 18261970574159300718
14068700 675 18334860511447621876
14114211 80 16606346082918846065
14681490 219 18336543824314617851
14790565 3 17186160864449471241
14866123 147 17762902061042936651
15131766 46 15695994190761062794
15183329 4 18334574637823708091
15351339 4 18042954394756960147
15420108 30 17259602168692281608
15890870 6 18120933898862987013
15927050 60 17545045905632537842
16087824 20 18266743481385399921
16988056 13 18265605671006465253
17492 89 18122343755704692263
17980427 23 17560536057145338699
18335252 114 18410281503381641975
18681886 176 18341888649143090866
20238998 120 18412824702749922744
20642791 13 18264775359702591726
21049683 271 18263652934018006052
21133410 127 17536861541008954205
21478907 32 18337955576070162370
21641784 216 18189075139381582540
221357 26 18335696157280198655
23558518 356 18046359535060536354
23559900 14 18194395817861153187
23929065 36 18266159653442348992
249057 3 18412824699372788343
255183 313 17909007416736726481
283562 15 18263647277672833650
3004659 81 18113337518611984510
3103668 31 18116429250646184453
3383291 50 16249693535741073770
4015057 19 18264208187538343139
4046055 25 18335703806326685974
4408954 87 17268944306813719913
4409770 3 18119525436534569013
44317340 157 18123745629299395319
463206 1 18337675333839645966
5969126 39 18340763759254429214
6004065 56 18267017443757265866
653340 110 18195523701979362306
9962374 69 18125154086156478327
9981440 41 17186151518974909433

> <PUBCHEM_SHAPE_MULTIPOLES>
599.85
12.74
6.84
1.02
0.76
10.5
-0.11
-16.52
2.91
2.26
-0.53
0.22
0.97
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1336.395

> <PUBCHEM_SHAPE_VOLUME>
316.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
