1712058
  -OEChem-10241505023D

 33 33  0     0  0  0  0  0  0999 V2000
   -0.4869   -2.3431   -1.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852    0.1450   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568    0.0834    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272   -0.7117    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672    0.9543   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781   -0.5913    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5172    0.8602   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6384    0.2732    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    0.3752    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170   -1.5007   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147   -0.3655    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457    1.2115   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3382   -0.2682    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691    1.3088   -1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653    0.5689   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -0.1637   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536    1.1909    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4974   -0.9584    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407    0.3992    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233   -0.4092    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415   -1.7620    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7397    1.9991   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9923    0.6409   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6297    1.1962    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1510    1.4897   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8834   -0.1691   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    0.9809    1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658   -1.4148   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736   -1.0214    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792    1.7940   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1140   -0.8443    1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9239    1.9606   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6957    0.6446   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1712058

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
14
12
26
7
6
31
8
21
28
19
15
30
24
11
5
10
32
29
13
25
4
20
16
27
9
18
17
22
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.5
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
27 0.15
28 0.06
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
4 0.14
6 -0.12
8 -0.18
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
5 2 3 4 5 6 hydrophobe
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
001A1FBA00000001

> <PUBCHEM_MMFF94_ENERGY>
28.3416

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18334298656531584001
10354089 29 17385444323358380937
10447042 23 11527947824769229553
12119455 92 18410008832175342719
13167372 99 18042120973512350181
14252887 29 12901542408192129545
14341114 176 17095245795960711005
14911166 2 17704074014163858096
15048467 5 16660369194694386564
15342168 16 16226905508872272460
17834072 8 18410863144426080326
18186145 218 17346881182291809035
187816 3 17203611492814017003
20279233 1 16343713170516077086
212847 35 18333448746332350112
22218785 32 17775007894491494847
23402539 116 17989479736528101357
23402655 69 18041281062486740652
23622692 88 13551478068699188563
2871803 45 14261357942034786693
3060560 45 17632571643649444197
3071541 37 18201159854075421623
33382 64 12463573989119315173
34934 24 18335982090554333600
4072396 5 18342448201871677034
4325135 7 18334857243352088263
449060 50 16153706531090377355
4990 188 16200149898242747013
5104073 3 17168424981858372064
522135 26 17821727226298743376
59682541 35 9439105534704916030
69090 78 15051733096769250404
76465 3 14476417971674541964
81539 233 18410573946797991015
8272917 22 18041277669104264498
8863177 126 9942648931018670077
9999458 23 17458063742205494482

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
12.1
1.48
1.07
15.43
0.32
-0.12
-5.7
-0.08
-0.19
-0.62
-0.45
0.28
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
606.061

> <PUBCHEM_SHAPE_VOLUME>
178.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
