NMPC 1429-Procyanidin B2 (122738)
  -OEChem-12162310443D

 68 73  0     1  0  0  0  0  0999 V2000
   -3.3226   -0.4447   -1.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156   -0.1091    0.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564    1.1853   -1.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888   -1.4153    1.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9995   -2.4987    1.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766   -2.4811    4.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806   -3.4562   -1.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7106   -4.7334   -3.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134    4.1346    2.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2801    5.3570    0.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391    0.6436   -3.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1759    3.0853   -2.9713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776   -0.8751   -0.4282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1781    0.4972   -0.3563 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0351   -1.2973    0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839    0.3382   -0.0985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3618   -1.9047   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951   -0.8849    1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748   -1.2922    2.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855   -0.3276    1.9779 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1242    0.5911    1.1014 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1375   -0.8782    3.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046   -1.6337   -1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653   -2.0935    1.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787    1.6828    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254   -3.1480   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -2.0838    3.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066   -2.4831    3.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405    1.2563    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872   -2.5801   -2.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -4.0968   -2.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808    2.3020    1.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433   -3.8119   -2.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9134    2.2941   -1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0694    0.6413   -1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5607    2.4811    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196    3.5370    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5521    3.5289   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6552    4.1505    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    1.2525   -2.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114    3.0923   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4412    2.4782   -1.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854   -0.7693   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225    1.1280    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -0.1822    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.2031    2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6943    1.3920    1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057   -0.1038    3.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489   -1.7370    3.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332   -3.1004    3.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917    0.6804   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5247   -2.3577   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883   -5.0564   -2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0603    1.8238    2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378    1.8334   -2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1898   -1.0679    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958   -0.3176   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4688    2.9681    1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4059   -3.0415    2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -3.0188    5.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683   -4.3521   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9654    4.0027   -1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7902    4.0467   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741   -5.5262   -3.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878    3.5665    3.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2590    5.6386    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4435   -0.1932   -3.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5291    3.9229   -2.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 51  1  0  0  0  0
  4 20  1  0  0  0  0
  4 56  1  0  0  0  0
  5 24  1  0  0  0  0
  5 59  1  0  0  0  0
  6 27  1  0  0  0  0
  6 60  1  0  0  0  0
  7 26  1  0  0  0  0
  7 61  1  0  0  0  0
  8 33  1  0  0  0  0
  8 64  1  0  0  0  0
  9 37  1  0  0  0  0
  9 65  1  0  0  0  0
 10 39  1  0  0  0  0
 10 66  1  0  0  0  0
 11 40  1  0  0  0  0
 11 67  1  0  0  0  0
 12 42  1  0  0  0  0
 12 68  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  2  0  0  0  0
 16 25  1  0  0  0  0
 16 45  1  0  0  0  0
 17 23  1  0  0  0  0
 17 26  2  0  0  0  0
 18 19  2  0  0  0  0
 19 22  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 21 29  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 30  2  0  0  0  0
 24 28  1  0  0  0  0
 25 32  2  0  0  0  0
 25 34  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  2  0  0  0  0
 28 50  1  0  0  0  0
 29 35  2  0  0  0  0
 29 36  1  0  0  0  0
 30 33  1  0  0  0  0
 30 52  1  0  0  0  0
 31 33  2  0  0  0  0
 31 53  1  0  0  0  0
 32 37  1  0  0  0  0
 32 54  1  0  0  0  0
 34 38  2  0  0  0  0
 34 55  1  0  0  0  0
 35 40  1  0  0  0  0
 35 57  1  0  0  0  0
 36 41  2  0  0  0  0
 36 58  1  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 38 62  1  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
 41 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122738

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
41
20
17
47
4
11
52
15
9
28
6
25
10
12
51
36
2
40
44
23
35
27
43
49
26
16
31
32
42
18
3
29
24
22
13
48
37
8
1
39
14
34
46
50
45
5
38
30
21
33
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
61
1 -0.36
10 -0.53
11 -0.53
12 -0.53
13 0.29
14 0.28
15 -0.14
16 0.42
17 -0.14
18 0.08
19 -0.14
2 -0.36
20 0.28
21 0.42
22 0.14
23 0.08
24 0.08
25 -0.14
26 0.08
27 0.08
28 -0.15
29 -0.14
3 -0.68
30 -0.15
31 -0.15
32 -0.15
33 0.08
34 -0.15
35 -0.15
36 -0.15
37 0.08
38 -0.15
39 0.08
4 -0.68
40 0.08
41 -0.15
42 0.08
5 -0.53
50 0.15
51 0.4
52 0.15
53 0.15
54 0.15
55 0.15
56 0.4
57 0.15
58 0.15
59 0.45
6 -0.53
60 0.45
61 0.45
62 0.15
63 0.15
64 0.45
65 0.45
66 0.45
67 0.45
68 0.45
7 -0.53
8 -0.53
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
986

> <PUBCHEM_CONFORMER_ID>
0001DF7200000007

> <PUBCHEM_MMFF94_ENERGY>
134.7637

> <PUBCHEM_FEATURE_SELFOVERLAP>
101.584

> <PUBCHEM_SHAPE_FINGERPRINT>
10794284 68 18193575569607787883
10842051 180 17749961093426841033
11049842 53 17985532377994384182
11093857 51 17698718108584291901
11115154 58 17836071644332655455
11505856 67 18336830883292132493
11763715 3 17763703918858510619
12788726 201 18195507389567373959
13617811 41 18200293542434886167
13782708 43 16342855615396603911
14395042 70 17266977267584586665
15198563 99 18056476386492514301
15297060 5 17630594635980878145
15448158 71 18041832901339545548
15968369 153 17833573548939002080
16991981 162 18272097135816755177
19309040 13 18116455737872262548
19311894 1 18271812345157141796
19319366 153 17968095279240590456
21033650 10 18339083817098347136
21458453 9 14779563282595622825
21756936 100 18114194068028856920
21772528 278 17605865644514924556
22122407 14 17169814588551808101
23559900 14 17266366987354617949
24180151 214 17606385799356283715
27425 322 18115035103770804775
3178227 256 17242462607971078920
50150288 127 18335702788683317147
5223283 242 13901617469181887129
550186 7 18192739875813510323
57527295 17 18337960086619240652
57527306 92 18049747375394315643
57527585 21 18117281565283252982
6058803 2 18190717830632405194
6523845 18 17774732965535437001
6608658 132 18265608956513833757
6700243 42 17629761429352257926

> <PUBCHEM_SHAPE_MULTIPOLES>
793.91
11.83
6.61
4.08
9.68
2.62
1.92
15.82
-6.47
-10.47
-1.75
2.99
-3.3
-7.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
1788.776

> <PUBCHEM_SHAPE_VOLUME>
411.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
