nmpc 713-cajanin (5281706)
  -OEChem-12012308483D

 34 36  0     0  0  0  0  0  0999 V2000
   -0.9764    2.0475    0.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    0.7495    0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135   -2.6324   -0.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615   -1.8345   -0.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908    0.3778   -2.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4246   -0.3759    0.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318   -0.3123    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636    0.4632    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965    1.0321    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008   -0.6683    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189    0.2451    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5135   -1.3052   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534    1.7026    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2446    1.3915    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2263    0.4020    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613   -0.9433   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770    0.2106   -1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494    0.0698    1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4549    0.0024   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273   -0.1385    1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800   -0.1723    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4944   -0.3115    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314    2.4389    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9576    2.5992    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5810   -1.7544   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    0.0922    2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0424   -0.0241   -1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023   -0.2734    2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538   -2.7669   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    0.4846   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4275   -0.9616    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4166   -0.8713   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4891    0.1458    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6869   -0.4768    1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 10  2  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6 21  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281706

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
2
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.16
10 0.47
11 0.03
12 0.08
13 -0.07
14 -0.15
15 0.08
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.53
30 0.45
34 0.45
4 -0.57
5 -0.53
6 -0.53
7 0.09
8 -0.01
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
45

> <PUBCHEM_CONFORMER_ID>
005097AA00000001

> <PUBCHEM_MMFF94_ENERGY>
78.3263

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.7

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17631718453651118650
10062212 137 18187927321686882843
11370993 70 15913328004775653190
11646440 116 18059866082030169761
11963148 33 18335696178814005915
12011746 2 18412822478505041245
12107183 9 16738870811228592032
12236239 1 17822010908888669888
12403814 3 17530963566803780429
13140716 1 18267864067963380497
13533116 47 17676760981879166290
13862211 1 18411415138070974995
14115302 16 18186806906521576268
14386348 63 17847065480097548724
15042514 8 18338516473599461163
15099037 51 18411983576818384477
15196674 1 18339359789921128321
15375358 24 17846781810186860486
15788980 27 18040155119313740032
17804303 29 18341330080350989401
1813 80 17095805391892937886
19141452 34 17561079245970133231
200 152 16732979812984795932
20279233 1 17703796924496495174
20645477 70 16128383627647087132
21033648 29 16773502292150646705
21267235 1 18410015451004710995
21279426 13 18055638317385953357
21781051 124 18115891705455993035
22224240 67 16415469463976581758
23175994 123 17203610402029688609
23402539 116 18272644666705091527
23536379 177 16298100969703435665
23557571 272 18131356267569883448
23559900 14 18272096011167800292
23569943 247 17486510212840893599
26918003 58 16630526249840128138
3004659 81 18259707804766948604
335352 9 18411417332788707581
34797466 226 18130516305738565436
3545911 37 18412825767854111882
4340502 62 15051732005810705797
465052 167 17967540085939446643
5104073 3 18268153231021183337
5385378 56 18269283365971929867
542803 24 17748827418927578276
59755656 215 18340209596546061366
67856867 119 18189057671818485828
7495541 125 17749398117376820953
77492 1 17821449058578764632

> <PUBCHEM_SHAPE_MULTIPOLES>
417.53
12.75
1.61
1.08
1.18
0.31
-0.25
0.97
0.78
1.49
0.02
-1.56
-0.07
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
930.127

> <PUBCHEM_SHAPE_VOLUME>
221.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
