NMPC 007_ +-catechin PubChem CID 9064
  -OEChem-10062318453D

 35 37  0     1  0  0  0  0  0999 V2000
    0.4056    0.6852   -0.3567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774   -2.8272    0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3934   -1.9411    0.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486    2.7719   -0.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1299    0.9790    2.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8277    0.7778   -0.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772   -1.6546    0.3517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3381   -0.5205   -0.5960 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5584   -1.9631    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -0.7033    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    0.5287   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080   -0.1719   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578   -0.7555    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213    1.6960   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033    0.2482    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566   -0.2741   -1.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224    0.4089    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038    1.6348   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6545    0.5681    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0077    0.0457   -1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067    0.4668   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919   -1.3767    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546   -0.8269   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034   -2.5410   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997   -2.5978    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345    2.6508   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415    0.3400    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -3.5253    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827   -0.6009   -2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6018    0.3689    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6605   -0.0374   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492   -1.7810    0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0583    3.5263   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995    0.9880    2.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2610    0.6492   -0.9297 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>
9064

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
7
11
10
12
5
9
4
8
6
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>
0000236800000001

> <PUBCHEM_MMFF94_ENERGY>
60.472

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.782

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17760925148175146330
11045977 3 17894639140497199451
11089746 13 17846497084711639328
11471102 20 18408036299936141998
12107183 9 17623295966083963299
12236239 1 18060133220242528463
12390115 104 17975988875491294188
12403259 415 17822284656876369781
12616971 3 18271517628895653087
12633257 1 18335126614694116842
12644460 14 18187359922669283906
12916748 109 16702583826951283939
13140716 1 18334010631766930354
13583140 156 15864890149653696452
13675066 3 17530684320514000500
14386348 63 17240486871142656811
14739800 52 17345454038233215472
14848178 96 18197773521724232752
15196674 1 18336825380948376758
15342168 16 18335424611819405693
15475509 35 16153975851889955040
15475509 8 17842301198063280502
16988056 13 14604802159119131113
1813 80 17697325018815323630
18186145 218 18410856560019688958
200 152 18342167861325183167
204376 136 18335702771070774943
20612939 158 18411417302391581564
20645477 70 18261947471150524398
20739085 24 18189350004034553708
21033648 144 18337942498037262388
21033648 29 17604134978494052485
21033650 10 16558211353043739736
21065201 7 15574711348555429243
22854114 59 18259704497409937461
23184049 59 18333452036450930396
23366157 5 17272027367366476415
23402539 116 16845278433140367605
23559900 14 18341889715228071818
25147074 1 18266442373833286166
335352 9 18409165524691029942
34797466 226 14979671147571512329
4340502 62 18335432249120531955
474 4 18413671309475597867
5104073 3 18189325939711992312
5283173 99 11959467651638292403
602551 16 15575007190213582808
6034566 193 17608946613640460156
633830 44 18272942595696290423
77492 1 17988917839105392167
8272917 22 18340768143693436406
90127 26 17895189974300457725
9971528 1 18130784513371075934
9981440 41 17123640911054376280
9999458 23 18040997319841508190

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
10.9
2.14
1.12
3.44
0.43
0.14
-4.68
0.8
-2.76
0.16
1.66
-0.16
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
876.144

> <PUBCHEM_SHAPE_VOLUME>
212.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
