NMPC 1141-Ingol (42608245)
  -OEChem-12162301443D

 56 59  0     1  0  0  0  0  0999 V2000
   -2.0850    0.4332    1.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    3.1040   -0.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1524   -1.2219    0.6697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827   -1.8423   -1.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4377    2.3694   -1.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225   -4.0101   -0.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109    0.7187   -0.3228 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6510    0.2779   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214   -0.6058    0.2903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9125    1.0728    0.0692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9402   -0.4354    0.1969 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8386    1.8952    0.5432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2471   -0.9267   -0.3863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2149    1.5164   -0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916   -1.9460   -0.3238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7304    0.2516   -1.2663 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3681    1.8742    1.0182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6361    1.8152   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524   -0.2244   -1.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6326    1.0693    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099   -1.2001   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371   -2.7281    0.4934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1236   -2.1022    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2281    0.3009   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335    3.0972    1.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661   -2.5531    2.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674    0.7123   -1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740   -0.6713    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    1.9145    1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297   -1.8281   -0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835    2.3371   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9089    1.8523    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087   -2.5487   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063    0.1840   -2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513    0.9774    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9958    0.4873   -2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -0.3328   -2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711   -1.1768   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297    2.0884    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6256    0.6059    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813    1.1184    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268   -0.9482   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941   -2.9139    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7937    0.4261   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670   -0.6212   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4783    1.1396   -2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905    4.0238    1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201    3.1816    2.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847    3.0273    2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    3.1375   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992   -1.9897    1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838   -2.7408   -2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -3.6436    2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635   -2.1361    2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474   -2.2560    2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858   -4.4529   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 50  1  0  0  0  0
  3 13  1  0  0  0  0
  3 51  1  0  0  0  0
  4 15  1  0  0  0  0
  4 52  1  0  0  0  0
  5 18  2  0  0  0  0
  6 22  1  0  0  0  0
  6 56  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 22  1  0  0  0  0
 15 33  1  0  0  0  0
 16 24  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 17 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42608245

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
5
8
2
3
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.3
10 0.05
11 0.09
12 0.38
13 0.38
14 0.09
15 0.38
17 0.06
18 0.51
19 0.09
2 -0.68
20 0.09
21 -0.19
22 0.42
23 -0.28
26 0.14
27 0.1
28 0.1
3 -0.68
4 -0.68
42 0.15
5 -0.57
50 0.4
51 0.4
52 0.4
56 0.4
6 -0.68
7 -0.19
8 -0.19
9 -0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
3 8 19 20 hydrophobe
6 1 10 11 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
028A267500000001

> <PUBCHEM_MMFF94_ENERGY>
72.9401

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.914

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18261397736616157830
10759866 29 17749679584064017406
107951 10 17386561491554273186
10906281 52 18340499949209597216
11112241 14 16914235554469490000
11370993 70 18262791981827053988
11578080 2 17242994775656240255
12011746 2 18409729573565241916
12035758 1 18192999437402729930
12156800 1 14136884219287187002
12553582 1 18340217310122409800
12596599 1 17846510187891604518
12788726 201 17485927428564708921
13140716 1 18194127541054958952
13224815 77 18336268946607854627
13402501 40 18336546117826725179
13544592 271 18411703231128312298
13761468 95 15307350476579038854
14178342 30 18198055872990056816
14251745 187 18410285921753119264
14787075 74 18058724831752604608
14931854 50 18338797814640356428
16945 1 18412266112087709761
17492 54 18260553333403435868
18219364 16 18263093243654657651
19591789 44 18122343746908730611
20645477 70 18200865275274719589
20691752 17 18042977475272735961
20715895 44 17534885404399725541
20775438 99 17266912760779937942
20832881 197 18344143687773145145
20905425 154 18195800778281716838
21285901 2 17896307039860402317
22182313 1 18049171256638082248
2334 1 17906741649973463976
23558518 356 18055092985984868864
23559900 14 18411983581477595408
238 59 18338504326777359159
2748010 2 18049732011778721768
2871803 45 18413105035412740028
3323516 105 18410570725841122099
3524813 1 18334860566548934350
463206 1 18056186110953889631
484985 159 14182320485508061820
484989 97 18119811558618745823
5262128 65 17986403191266477374
57527585 103 17609532369553718882
59755656 215 18262510516210580047
70251023 43 17834113048782340155
7471813 234 17906148686388320663
9709674 26 18194120952237613724
9981440 41 18333729130746317650

> <PUBCHEM_SHAPE_MULTIPOLES>
499.85
7.52
3.74
1.51
2.58
0.99
0.15
-0.8
-3.51
-1.49
1.2
0.25
0.01
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1060.413

> <PUBCHEM_SHAPE_VOLUME>
282

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
