NMPC 731-(-)-Catechin (73160)
  -OEChem-12012309053D

 35 37  0     1  0  0  0  0  0999 V2000
    0.4059   -0.6834   -0.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775    2.8276    0.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926    1.9396    0.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474   -2.7724   -0.1482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1246   -0.9872    2.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8272   -0.7778   -0.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    1.6542    0.3518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3387    0.5230   -0.5990 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5584    1.9631    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    0.7034    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550   -0.5276   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084    0.1744   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    0.7548    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208   -1.6950   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009   -0.2515    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595    0.2806   -1.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215   -0.4100    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029   -1.6350   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516   -0.5727    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0101   -0.0407   -1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062   -0.4674   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    1.3796    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569    0.8304   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981    2.5980    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077    2.5409   -0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407   -2.6524   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373   -0.3462    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    3.0537   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879    0.6118   -2.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002   -0.3635    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6707    0.0436   -2.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3482    1.7792    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828   -2.5465   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928   -0.9984    2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9954   -1.0530    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  1  0  0  0  0
  4 33  1  0  0  0  0
  5 19  1  0  0  0  0
  5 34  1  0  0  0  0
  6 21  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73160

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
11
9
3
12
10
5
8
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.14
11 0.08
12 -0.14
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.68
20 -0.15
21 0.08
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.45
33 0.45
34 0.45
35 0.45
4 -0.53
5 -0.53
6 -0.53
7 0.28
8 0.42
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
6 1 7 8 9 10 11 rings
6 10 11 13 14 17 18 rings
6 12 15 16 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
90

> <PUBCHEM_CONFORMER_ID>
00011DC800000001

> <PUBCHEM_MMFF94_ENERGY>
60.3957

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.782

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17489869362253894323
11471102 20 18412258467462706204
11552529 35 17843405330559655351
11595378 159 16702027460845091931
11796584 16 17458060469329580515
12107183 9 17698457524333576387
12236239 1 17489871570309968869
12553582 1 18272368668228284718
12596602 18 17131548457110755075
12633257 1 16128656344863740675
13134695 92 18342735251853425373
13140716 1 17982443008540474624
13533116 47 18201998845840067819
13544653 18 18408606945969823876
13760787 5 18201995538493496108
14252887 29 18408886256631254992
14386348 63 18113899381537324603
14739800 52 15553582150148993514
14790565 3 17761498388843672692
15196674 1 18340765957607881908
15375462 189 17917709119357011032
15961568 22 16298672801807709548
17844677 252 18411703166461125229
17870717 6 17168148906029987535
1813 80 18129957705732212884
18186145 218 17676767582758602724
18785283 64 17899138496565525676
193927 3 18337962169103788414
200 152 18272364265897355607
20645477 70 18410285904789664382
21033650 10 15647896981879314372
21065198 48 17988931063109165257
21065201 7 17023178301690668034
21267235 1 18342460314264942558
221490 88 18338516327438139052
23175994 123 18333452045405167197
23557571 272 17458616813533759765
23559900 14 17748824081938709326
239999 70 17967813868972601946
26918003 58 18187362125359713498
2871803 45 18260828159733926850
312423 11 18269847436679355820
33824 294 18410288129946532066
345986 75 17846213298604336274
34797466 226 17023192642528499727
465052 167 18272374178239296190
474 4 17414699162615011320
5104073 3 18198897016617311784
5283173 99 18115577137576795381
573450 72 16558749022872455831
602551 16 16660926689564523674
77492 1 17346319344972371845
9709674 26 18334292058865601556

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
10.9
2.14
1.12
3.44
0.43
-0.14
-4.68
-0.81
-2.75
-0.16
1.65
-0.16
0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
876.101

> <PUBCHEM_SHAPE_VOLUME>
212.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
