119199
  -OEChem-04262403373D

 31 33  0     1  0  0  0  0  0999 V2000
   -0.0692   -1.2375   -0.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2482   -1.6007   -0.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768   -2.5943    0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    0.0775    0.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4382    0.0846   -0.4239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2350    1.1181    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162    0.9959    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396    0.0831   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733   -0.2631    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076   -1.4648   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540    2.1110    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559   -0.4019   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422    0.8725   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229   -0.7087    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321    1.9722    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4814    0.7187   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272    0.8702   -0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079   -0.7110    0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101    0.0784    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105    0.2691   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121    0.9350    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122    2.1268    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390    3.0926    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997    1.4950   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186   -1.3228    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5782    2.8416    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5565    0.6219   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7410    1.4902   -1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3561   -1.3277    1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769   -2.2780   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574    0.6795   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 30  1  0  0  0  0
  3 10  2  0  0  0  0
  4 19  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119199

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.43
10 0.63
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.53
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.45
31 0.45
4 -0.53
5 0.42
6 0.14
7 -0.14
8 -0.14
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
26

> <PUBCHEM_CONFORMER_ID>
0001D19F00000001

> <PUBCHEM_MMFF94_ENERGY>
58.3909

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.473

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18409444787189890027
10411042 1 18051973920774153151
10616163 171 18410577313867838686
11132069 177 18342741775997970541
11315181 36 18260829323902146560
11578080 2 11526813038369746002
12107183 9 17686332071537401768
12236239 1 18187364333574231768
12251169 10 18333732407842689444
12390115 104 17916038858537574497
12403814 3 17894348856901306133
12670546 56 18333725836495370708
13140716 1 18125728026624306931
13167823 11 18261110768523909938
13862211 1 18341049744126525279
14386348 63 17132119052343093116
14739800 52 18269264833320286904
15042514 8 18339366395908526695
15196674 1 18339360768867911530
15375358 24 17918276441613299076
15536298 74 18198908011111557886
16752209 62 18341043090478196819
17804303 29 18272087236085429761
1813 80 16878231844902991270
18681886 176 18412824716499559032
19489759 90 18272650138609529296
200 152 18186236242638079640
20279233 1 17132120143280604238
20510252 161 18202005387038278121
20645477 56 18413110541302389345
20645477 70 15358243919438457658
20715895 44 17901097526145037589
21033648 29 16773502309646851538
21065198 48 18333728005643622954
21267235 1 18336273417537083858
23175994 123 16702303464086409937
23366157 5 17973169430544418947
23402539 116 18342451547793469461
23557571 272 18131635595057151720
23559900 14 18130232541127197326
26918003 58 16443351961738560496
2838139 119 16951391149671131181
300161 21 18333444327143136320
3268164 11 18059848468005571061
34797466 226 17702678782023769516
3545911 37 18412266108320107108
4214541 1 18410292506122632676
474 4 17314519325677610972
5104073 3 18335420171107928776
542803 24 17894916230702495700
559249 180 18335979779635029594
573450 72 18408598150013899800
6034566 193 15724209990923100956
67856867 119 18262518234019125092
9709674 26 18341902882812032534

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
10.66
1.92
0.84
7.82
0.39
0.03
-1.42
-0.15
-2.3
-0.04
0.55
-0.08
-0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
814.534

> <PUBCHEM_SHAPE_VOLUME>
195.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$