169721
  -OEChem-10191918273D

 26 27  0     0  0  0  0  0  0999 V2000
   -4.2997   -0.1273    0.0165 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9625    1.2016    1.0994 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587    1.1963   -1.0808 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    2.9531   -0.0131 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914    3.4042   -1.0839 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    3.3671    1.0962 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -2.3337    1.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593   -2.4541   -1.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838    0.9906   -0.0047 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169   -1.3431   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410   -0.3077   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875   -0.6611   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724   -0.9878   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    1.2912   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915   -2.6877   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436    0.3490   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938   -1.9978   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450   -3.0127   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0478    0.3964    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866    2.7415   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451   -1.9780   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279   -3.5027   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909    0.6334   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4457   -2.2696   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -4.0527   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -2.9993    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 26  1  0  0  0  0
  8 21  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
169721

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.34
11 0.31
12 -0.14
13 0.09
14 0.17
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 1.16
2 -0.34
20 1.16
21 0.63
22 0.15
23 0.15
24 0.15
25 0.15
26 0.5
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.65
8 -0.57
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 7 8 21 anion
6 10 11 12 15 17 18 rings
6 9 10 11 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000296F900000001

> <PUBCHEM_MMFF94_ENERGY>
51.3727

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.535

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17762905359614496086
10967382 1 18410856576824946510
11578080 2 17241860199709965102
11680986 33 18338801216228346723
12173636 292 17474387358050909613
12403259 226 18334571309629638103
12507560 14 18339919303721533595
12553582 1 18194686968882379222
12788726 201 18047197341483313498
13140716 1 18338516335474621306
14022347 108 18193289489725029178
14178342 30 18194954373477383976
14223421 5 18191872442511548963
14614273 12 17903627833048779775
14648413 74 18337955704708509578
14790565 3 18051715247430520836
14955137 171 18051724090641316755
15042514 8 16752121541836161938
15442244 35 18412265017029363251
16752209 62 17759236298108562862
16945 1 18194683906391323127
193761 8 18266741474643571063
19591789 44 16251393388868491790
20028762 73 15605417839941741662
20510252 161 17909260287668503962
20511035 2 18130779113853594270
20600515 1 18129103333931954274
20671657 1 18410864294928806189
20739085 24 18050036331375782928
21501502 16 18268144438906947743
21524375 3 17692535928468677682
2334 1 18410572902978331366
23366157 5 18042118920343461158
23402539 116 18054777395523873798
23419403 2 14436347158883741842
23558518 356 18046062932676330819
23559900 14 18270391823198691251
238 59 17902472014521105805
2748010 2 18411133619527672806
283562 15 17907296546747440074
3071541 12 18339366365410465972
3091708 16 9503108127731906034
34934 24 18410007724369510558
350125 39 18121787393586719283
352729 6 17328022578074952714
43471831 8 17832417979408121698
589210 1 18267022945414933239
5939293 188 18339922623556985255
7364860 26 18341053037764567334
74978 22 18411422825519382247
81228 2 17980768129986888682
90316 7 18047454652593975122

> <PUBCHEM_SHAPE_MULTIPOLES>
371.81
5.17
4.31
0.84
2.57
1.13
-0.03
-0.05
-0.02
-3.05
0.02
-0.16
0.12
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
825.944

> <PUBCHEM_SHAPE_VOLUME>
200

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$