NMPC 012-(-)-Epigallocatechin-3-Gallate (65064)
  -OEChem-10062318473D

 51 54  0     1  0  0  0  0  0999 V2000
   -1.1184   -1.7626   -0.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331    0.4824    0.8673 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210   -3.2952    2.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819   -4.8223   -2.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970    2.1428   -2.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428    0.6618    1.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7423    1.2802    2.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9394    2.2703   -1.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    0.8907   -2.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702    4.4957    0.7611 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869    3.2061   -1.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111   -0.5999    1.5066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7869   -1.2628    0.5255 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2157   -1.6291    1.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953   -2.4762    0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983   -0.3172    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -2.5017   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382   -3.2722    0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826   -3.2792   -1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0753   -0.2578    0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405    0.4901   -1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -4.0589   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266   -4.0590   -1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801    1.1393    1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624    1.3591   -1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0972    0.6112    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9408    1.4198   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678    1.6861    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086    2.8414    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042    1.0223   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259    1.5363   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302    3.3556    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    2.7029   -0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595   -0.2005    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2604   -2.1304    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664   -2.3024    2.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.1732    2.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490   -3.2780   -2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947   -0.8867    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217    0.4570   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908   -4.6736    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793   -3.8988    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943   -4.7015   -3.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258    3.3506    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038    0.1087   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224    1.9664   -2.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1727    0.0348    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6542    2.7476   -1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026    0.1041   -2.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900    4.8064    1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279    4.0146   -1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  3 42  1  0  0  0  0
  4 23  1  0  0  0  0
  4 43  1  0  0  0  0
  5 25  1  0  0  0  0
  5 46  1  0  0  0  0
  6 26  1  0  0  0  0
  6 47  1  0  0  0  0
  7 24  2  0  0  0  0
  8 27  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 33  1  0  0  0  0
 11 51  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 20 26  1  0  0  0  0
 20 39  1  0  0  0  0
 21 25  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 44  1  0  0  0  0
 30 31  2  0  0  0  0
 30 45  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65064

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.36
10 -0.53
11 -0.53
12 0.28
13 0.42
14 0.14
15 -0.14
16 -0.14
17 0.08
18 0.08
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 0.08
24 0.63
25 0.08
26 0.08
27 0.08
28 0.09
29 -0.15
3 -0.53
30 -0.15
31 0.08
32 0.08
33 0.08
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
51 0.45
6 -0.53
7 -0.57
8 -0.53
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 10 donor
1 11 donor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
1 7 acceptor
1 8 donor
1 9 donor
6 1 12 13 14 15 17 rings
6 15 17 18 19 22 23 rings
6 16 20 21 25 26 27 rings
6 28 29 30 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
1000

> <PUBCHEM_CONFORMER_ID>
0000FE2800000001

> <PUBCHEM_MMFF94_ENERGY>
98.4273

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.101

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18339375174710455457
10305334 12 17195961211605010584
10369192 42 18188782772056780285
10675989 125 18272381875142814456
10721379 63 18266187140410051698
107951 10 17970922274022559906
11477941 20 17335086472512560622
11488393 25 18263650575796019993
11578080 2 17680185990680413739
11607047 403 17749965478225050571
12160290 23 17545853367852152675
12422481 6 17756383203025880328
12741549 16 17692506950298016865
12788726 201 9868708929453656333
133893 2 18265349312591820009
13681431 1 18125714582854580243
140371 6 18198346143542922395
151778 21 18410005546520261713
15210252 30 17615686232996408911
15463212 79 17830436638159283792
16988056 13 17833529224992468085
17899979 19 18187652337434508666
1813 80 17840862971971177995
18785283 64 18338228276560744723
20600515 1 17542212472245620354
21033648 29 18196659720481761096
21304303 282 17623254545451255438
21365058 113 17983022141840671895
21641784 216 17624148100681650630
21756936 100 17315068003127893776
21857420 4 17472963017956762724
21927370 108 17620216246589241290
23419403 2 17613772185264322043
23559900 14 18118673328398015683
24893989 43 15524525085779519924
25019877 29 17838070543201746239
26353 1 17765145073295297574
3298306 158 18409173233482222530
3411729 13 18333733498811751593
376196 1 18261673769826937736
4394409 98 18339375123671936974
44802255 64 17827665822045132460
46194498 28 18264763269300900239
5081480 168 18046344128880983853
5219985 13 18190743226705552005
5252454 2 18340763840700636481
5265222 85 18044678609604845036
6823239 73 17460314352824850733

> <PUBCHEM_SHAPE_MULTIPOLES>
614.56
9.83
6.2
2.24
13.03
4.37
-0.06
-11.73
-2.72
-9.57
-1.71
-0.69
0.27
1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1370.679

> <PUBCHEM_SHAPE_VOLUME>
324

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
