129326
  -OEChem-10012102063D

 24 24  0     0  0  0  0  0  0999 V2000
   -0.2821    2.5845    0.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825   -1.5007   -0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274    0.2219    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4089   -0.5698   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -0.8311   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863    1.5362    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678    0.7445    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565    1.7974    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596   -1.6671   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742   -0.0668    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8489   -0.5907   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -0.3088    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7448    0.2259   -0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3275   -1.5754    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -1.8570   -0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9306    0.9717    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287    2.8162    0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -2.6843   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232    3.4138    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7930   -0.0828   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6892    1.2849   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4434    0.1238   -1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3856   -1.8166    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792   -2.1666    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  3  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129326

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 -0.07
11 -0.07
12 -0.06
13 0.14
14 -0.3
15 0.15
16 0.15
17 0.15
18 0.06
19 0.45
2 -0.57
23 0.15
24 0.15
3 0.07
4 0.09
5 -0.15
6 0.08
7 -0.15
8 -0.15
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 acceptor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0001F92E00000001

> <PUBCHEM_MMFF94_ENERGY>
24.2359

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18273496792690920095
11471102 20 18410851083561846517
11543360 7 16153721945606988630
116883 192 18269558234603058973
11806522 49 18408888417300387522
12032990 46 18409451383864050315
124424 183 18409164399008613055
12616999 72 18115034133398190236
13134695 92 18202273741011647133
13296908 3 18335420201257055995
14252887 29 18411699924013667280
15242439 84 18186515493423254295
15442244 35 18341618087994212137
15477762 27 18338799038858976763
15848700 24 18412536596385463308
18186145 218 17749382676884703303
200 152 18060412513433861991
20281475 54 18337117847136391669
20339313 130 18342742931069697715
20374829 77 18187361004341905987
20645477 70 18412821400146821647
20671657 53 18411707586198568553
20871998 22 18130234731391810566
21296965 67 18341048523833028000
21501925 9 18342171155269713058
221490 88 18191312773876303115
22943178 12 18188204429203774659
23402539 116 18272363131688749759
23402655 69 18412542141499615317
23559900 14 18334852831370752624
2748010 2 18268977714450145468
3071541 37 18263932205940523660
4463277 69 17560242401530892766
5104073 3 18411983585371403163
54173680 148 17979638935850789744
8809292 202 18260270750341207963
9709674 26 18117280470219671051

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
8.74
2.04
0.71
6.28
0.75
0.02
-4.57
0.65
-1.35
-0.19
0.46
-0.04
0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
576.189

> <PUBCHEM_SHAPE_VOLUME>
156.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$