22085362
  -OEChem-06042102493D

 75 78  0     1  0  0  0  0  0999 V2000
   -5.5767   -2.0290   -0.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7247    1.3860   -0.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -1.0466   -0.0033 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0625   -0.1758    1.0496 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5853   -0.3431    1.0419 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1396    0.0082   -0.3695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1193   -0.6800    0.3261 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1689   -0.5868   -1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074   -0.1866   -0.4404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7023   -0.4642    2.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604   -0.6971   -1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -0.6703    1.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365    0.5550    2.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2348    0.5577   -1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096    0.7308    1.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0847   -1.6847   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    0.5986    0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6084   -1.1084    0.1596 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7557    0.6920   -1.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3037    1.3583   -0.5089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0391   -1.5836   -1.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0187    0.3050   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7765    1.5510    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3891   -0.3746    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0397    1.2814   -2.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2248   -0.2890   -1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9513    2.3960   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467   -0.5875   -2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573   -1.9461   -2.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2615    0.2689   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4335   -1.8188    0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0594    1.8166    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0541    0.2459    0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9278    1.0136    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4792    2.6471    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 21  1  0  0  0  0
  1 65  1  0  0  0  0
  2 23  1  0  0  0  0
  2 66  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  4  5  1  0  0  0  0
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  7 14  1  0  0  0  0
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  8 11  1  0  0  0  0
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  8 35  1  0  0  0  0
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  9 19  1  0  0  0  0
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 20 55  1  0  0  0  0
 21 25  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22085362

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
13 0.14
16 -0.28
18 -0.29
2 -0.68
20 0.14
21 0.28
23 0.28
50 0.15
65 0.4
66 0.4
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 24 hydrophobe
3 27 28 29 hydrophobe
5 3 4 7 10 12 rings
6 3 4 5 6 8 11 rings
6 5 6 9 13 16 18 rings
6 9 16 17 20 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0150FEF200000002

> <PUBCHEM_MMFF94_ENERGY>
90.4623

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.841

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 13262681473654379702
10554248 39 18267570322212754287
10674148 151 17894639137209547318
10693767 8 15195011492425482948
10763959 59 18130787892988443088
10906281 52 17313398837218265526
11578080 2 18270123400912215855
11578821 258 17971479757269513548
11646440 116 15213018258783198284
12011746 2 17131841992798575514
12035758 1 13839986616296289561
12236239 1 17748821942939436082
12403259 415 17988640835026067555
12788726 201 17676757726173019524
12838862 33 16415190192798089888
13140716 1 14780410005607818350
13533116 47 18131356293682936094
13690498 29 17559666417016678367
13911987 19 16773799182345075183
13914758 101 18409733946058226626
14251764 30 9367344825485241565
14849402 71 16806461360158560189
14856354 85 18263931102424455451
14930077 153 18269560596714246060
14931854 50 17489320689473183814
15082195 135 18201446869855622552
15183329 4 17275386469814827649
15238133 3 18186798093317555584
15840311 113 17677331589959586477
16994733 274 18260828206657119273
17349148 13 13973696047886274674
17913733 40 15285357297738607105
17980427 23 17676492761097723439
18222031 100 15051734170780333538
19958102 18 17274549740986139605
200 152 14764358153443790595
20511986 3 18202839955092597814
21033648 29 18271795856692491200
21033650 10 18412546531177770835
21267235 1 16199603496935798618
21279426 13 17132113575859123883
21424621 283 18259705584099947673
21521239 73 15195278724984638541
21623969 137 13623530147202757129
21637258 2 10879990246632371393
21756936 100 17894352194465168675
21781055 127 17167871847012718404
21792961 116 17704078391089356831
21859007 373 17916851457411831776
22122407 14 17895491317764646733
2215653 11 16415481558087470490
22393880 68 17275096271374871807
23559900 14 16558750165307682018
23569914 152 16194542165592806597
23576562 1 17273966012102941757
2838139 119 18260553367520899389
3004659 81 17132116883395437674
3178227 256 14273460279881229956
335352 9 16271654484802185950
350125 39 16200166416771636858
3633792 109 18271532988179115150
3882209 13 16552294657346988358
392239 28 15285363937799886797
4093350 32 17967531256072489146
4098825 35 18409167675989681574
474113 269 17488465166601312838
5104073 3 15575000649411342768
5283173 99 18131631167088483241
5385378 56 16588020178303356514
54039377 194 12750944569381287349
59755656 215 17274826843786304544

> <PUBCHEM_SHAPE_MULTIPOLES>
585.07
18.49
2.35
1.94
5.31
0.74
-0.41
14.33
5.5
4.39
0.48
-1.1
0.05
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1213.509

> <PUBCHEM_SHAPE_VOLUME>
333.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
