NMPC 010-(-)-Epicatechin-3-Gallate (107905)
  -OEChem-10062318463D

 50 53  0     1  0  0  0  0  0999 V2000
   -1.4133   -1.6739   -0.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736    0.5108    0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462   -3.3954    2.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821   -4.8636   -2.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7707    2.3588   -2.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055    1.2511    2.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0581    2.5757   -0.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323    0.7680   -2.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    4.3210    0.6897 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837    3.0156   -1.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784   -0.5444    1.5737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0171   -1.1537    0.6228 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0153   -1.6236    1.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152   -2.4823    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134   -2.4661   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974   -0.1546    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -3.3313    0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -3.2558   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408    0.6547   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -0.0468    1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148   -4.1297   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -4.0886   -1.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948    1.1186    1.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334    1.5737   -1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369    0.8721    0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0814    1.6824   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766    1.6220    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837    2.7431    1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424    0.9513   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601    1.4226   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5011    3.2145    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    2.5542   -0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776   -0.1274    2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -2.0023    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723   -2.2800    2.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090   -1.2118    2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766   -3.2222   -2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    0.5842   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3754   -0.6708    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779   -4.7856   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1260    0.9468    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725   -4.0326    1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746   -4.7094   -3.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    3.2581    2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904    0.0637   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192    2.1458   -2.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7750    2.5106   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301    0.0091   -2.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679    4.6427    1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    3.8041   -1.2701 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>
107905

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <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>
0001A58100000001

> <PUBCHEM_MMFF94_ENERGY>
96.2552

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.019

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18268729353671085905
10190108 129 17982745370444851195
10369192 42 18188786062080869749
10675989 125 18271817799849984736
10721379 63 18266468598386143737
107951 10 18043264637224412450
11477941 20 17190973470464308134
11488393 25 18263654973969040811
11578080 2 17535793704236295651
11720765 8 17983008956054072956
11763715 3 16628836167630556915
12160290 23 17690819573654013043
12422481 6 17756103914150593562
12741549 16 17692228761029296937
12788726 201 17546144755212533450
133893 2 18193293904797747305
13681431 1 18053659175113229091
140371 6 18126007061732968323
151778 21 18409725153933383881
15210252 30 17543630825244547117
15463212 79 17902778992734233056
15664445 248 17905891379266522259
16988056 13 17761192342216442373
17357779 13 17337005124344216747
17899979 19 18115877300641817810
1813 80 17767962031129502235
18785283 64 18337945684987391675
20600515 1 17762046649760690987
21033648 29 18268153243442744288
21304303 282 17767089345050525990
21641784 216 17551809018676615102
21857420 4 17400343560623833349
23419403 2 17542281934968301995
23559900 14 18119518844302542931
24893989 43 15380973917114582396
25019877 29 17910410694627212727
26353 1 17693089665411521527
3298306 158 18409174320008715154
3411729 13 18261393313200697945
376196 1 18261110802635715897
4015057 19 16915397717112493976
4394409 98 18339378409258666942
44802255 64 17900005981923383492
46194498 28 18192988232645177637
5081480 168 17974286517726548725
5252454 2 18341047501894874113
5265222 85 18044680795690405756

> <PUBCHEM_SHAPE_MULTIPOLES>
599.85
9.1
6.32
2.24
10.12
5.19
-0.02
-12.66
-3.22
-7.71
-1.95
-0.86
0.39
0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
1336.642

> <PUBCHEM_SHAPE_VOLUME>
316.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
