197655
  -OEChem-05102419323D

 44 45  0     0  0  0  0  0  0999 V2000
    0.7687   -1.7820   -1.3539 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285   -2.8351    0.4501 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6482   -1.7768    1.4300 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7024   -2.0903   -0.7212 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    2.8816    0.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8700   -0.5124    0.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    0.1055   -0.4186 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594    0.7093   -0.2007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4458    0.7774   -0.0073 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921    1.4762    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7506   -0.6238   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    1.8064    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967   -0.3300   -0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    1.5724    1.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331    2.4316   -0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208   -1.5224    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683    0.7132   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5120   -2.2687    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633   -0.4783    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667    1.9090   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6628   -1.3067   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -0.4740    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609    1.9134   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565    0.7219   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8696   -1.7701    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871    0.7526   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5146    0.1060   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752   -1.2321   -1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187    1.3484    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444    2.5804    1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890    0.8760    2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984    3.4752   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3092    2.2607   -1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815    2.3245   -1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424   -2.2621    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537   -0.9492    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3601   -2.9092   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623   -2.9206    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -1.4007    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760    2.8515   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4927   -0.6522   -1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5830   -1.8665   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914    2.8521   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0733   -1.1135    1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  2  0  0  0  0
  6 21  1  0  0  0  0
  6 44  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 26  3  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
197655

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
13
9
12
6
28
21
25
17
7
30
10
5
24
18
22
4
8
26
15
27
2
20
29
3
23
11
19
14
16
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.38
10 0.36
11 0.3
12 0.57
13 0.5
17 0.12
19 -0.15
2 -0.34
20 -0.15
21 0.28
22 -0.14
23 -0.15
24 0.07
25 1.16
26 0.48
3 -0.34
39 0.15
4 -0.34
40 0.15
43 0.15
44 0.4
5 -0.57
6 -0.68
7 -0.66
8 -0.24
9 -0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 9 acceptor
3 10 14 15 hydrophobe
5 7 8 10 12 13 rings
6 17 19 20 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
000304170000000D

> <PUBCHEM_MMFF94_ENERGY>
73.8645

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18200861934565428506
10319926 262 18410285917463271202
10670039 82 10159699114452063482
11135609 12 18408322198660855792
11405975 8 18412268332902377977
11796584 16 18040998410520556370
11963148 33 17904479954503388050
12107183 9 18268721528156530145
12403259 226 18339920514992150813
12516196 113 18271803485066027000
12633257 1 18341340998268424137
13140716 1 18343585109953973744
13402501 40 18412827949750395262
14251751 18 18335141981828729902
14341114 176 18409732850319508624
14790565 3 17545886387556033708
14955137 171 18131352978099207918
15196674 1 18411139177489309741
15927050 60 17910953871041423644
17492 89 18190746534109756299
17857418 61 18408321068899814318
1813 80 17822283575362548164
20028762 73 17846213405641805334
20567600 70 18408603673985628626
21033650 10 16153975877617534333
21267235 1 18410580543624729357
221490 88 18336834172914983308
23559900 14 18409162225180408112
23569914 152 13049823620441532018
23622692 118 18200581609922794751
3004659 81 18187086135720878078
335352 9 18410293584554952869
350125 39 18411702093135863732
4073 2 18186806923870185840
465052 167 18412268307391108518
5104073 3 18343308093189882897
559249 180 18408321069321859479
59755656 215 18337670793678737071
67856867 119 18335985358871543300
9709674 26 18264490753330491603

> <PUBCHEM_SHAPE_MULTIPOLES>
490.41
14.33
2.96
0.99
4.95
0.01
0.06
-6.51
2.13
0.11
0.11
0.43
-0.07
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1024.8

> <PUBCHEM_SHAPE_VOLUME>
283.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$