105095
  -OEChem-03252302123D

 39 43  0     1  0  0  0  0  0999 V2000
    4.6541   -0.4018    0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038    1.2861   -0.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -1.6451   -0.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380   -0.7497    2.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7754    3.1576    0.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7385   -0.1136    0.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8289   -3.1497   -0.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309   -2.2722    0.5730 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731   -1.0403   -0.8966 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9659   -0.0843   -0.7663 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0516   -2.0987    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615   -0.0943   -0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -1.3698    1.1844 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1507    1.1973   -0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038   -0.3213   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803    0.7372   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    2.2809   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    0.4267   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452    2.0428   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943    1.5545    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278   -0.8541   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720   -1.9761   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3481    1.1063   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8601   -1.1480    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    3.5294    1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726   -1.4471   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795   -0.2142   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533   -2.5587    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636   -2.8837   -0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -2.0540    1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293    3.2867   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0652    1.8492    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515    2.4211   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700   -0.5943    2.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1072    1.8612   -0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3543    0.9498   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564    4.0572    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018    2.6595    2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052    4.2073    1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4 13  1  0  0  0  0
  4 34  1  0  0  0  0
  5 19  1  0  0  0  0
  5 25  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 22  2  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 23  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
105095

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
5
4
1
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.56
10 0.56
12 -0.14
13 0.56
14 0.08
15 0.08
16 0.03
17 -0.15
18 -0.17
19 0.08
2 -0.36
20 0.14
21 0.03
22 0.71
23 0.28
24 0.71
25 0.28
3 -0.23
31 0.15
34 0.4
4 -0.68
5 -0.36
6 -0.43
7 -0.57
8 -0.57
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 7 acceptor
1 8 acceptor
5 1 9 10 11 13 rings
5 2 9 10 12 14 rings
6 12 14 15 16 17 19 rings
6 3 15 16 18 21 22 rings
6 6 18 20 21 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00019A8700000003

> <PUBCHEM_MMFF94_ENERGY>
94.2915

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.699

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18409727370278758191
10366900 7 17703782583869699616
10616163 171 18265623249885614646
10759866 29 18114194059248895332
10967382 1 18411706520877744429
11578080 2 16914812811080169811
11646440 116 18130511843167207785
12236239 1 17967535662534763750
12293681 160 17763496158479633460
12403259 226 18266739267868813317
12422481 6 17980504277530246745
12553582 1 18341048613790205118
12633257 1 18341063977520926579
12788726 201 18271253724504095344
13140716 1 18411980282008769226
13583140 156 14333140624095864399
138480 1 15455937352601063813
14022347 108 18267327407061711942
14081887 123 18271229552717621912
14178342 30 17836927798264233256
14790565 3 18196385723333360385
14866123 147 17187290062944204502
15196674 1 18409453608625318477
15375462 189 18186800305220275714
16752209 62 18267023856000656740
16945 1 18340776940155574228
17349148 13 18343577430562510949
17492 89 18335706009503081082
1813 80 17168143425556376678
19591789 44 18410015455215574543
20028762 73 18130787923554822791
20510252 161 18200594666264528672
20715895 44 17973155137441696253
20775438 99 17049879053357517743
21033648 29 17346306068806571186
21197605 99 13579632631656065514
21267235 1 18337122223597680022
21421861 104 18118120500833237241
23184049 29 18410293580048962780
2334 1 18268152126650085253
23366157 5 17900257808092496693
23402539 116 18272363153437587783
23558518 356 17696199105980984485
23559900 14 18270123383922530014
3004659 81 18187367614496762022
3084891 72 18341047402936208727
3178227 256 18338249206769685265
335352 9 18410015416724029341
339767 52 18262225651839612490
34934 24 18339643463963331748
350125 39 18410019866632082717
352729 6 18339931394207212597
3680242 22 18264214604197578897
394222 165 17605840450637575476
5104073 3 18410299150742904513
58807428 26 17619352009106146704
81228 2 18126581028124295081
8509985 295 18409164420341024655
9709674 26 18338808891335307655

> <PUBCHEM_SHAPE_MULTIPOLES>
467.53
8.32
3.33
1.06
0.58
1.21
-0.45
-3.09
-0.91
1.67
-0.66
-0.87
0.12
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1061.563

> <PUBCHEM_SHAPE_VOLUME>
241.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$