74879
  -OEChem-10091914073D

 35 35  0     0  0  0  0  0  0999 V2000
    3.5096   -0.0026    1.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625   -0.0027   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249   -0.0028   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656    0.7243   -1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982    0.7267    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876   -1.4161   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737    1.2052    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738   -1.2108    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    1.2050    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210   -1.2109    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184   -0.0030    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404    2.5148    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4401   -2.5207    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775   -0.0032    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -0.0034   -1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601    0.6994   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708    1.7791   -1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719    0.2530   -2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043    1.7816    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4939    0.7016    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0279    0.2573    2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833   -1.3557   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1966   -1.9903   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189   -1.9888    0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111    2.1478    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805   -2.1674    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    2.5942    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463    2.6257   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460    3.3615    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880   -2.5986    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474   -3.3687    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -2.6324   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795    0.8945   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752   -0.0039   -2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -0.9008   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74879

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 -0.14
11 0.09
12 0.14
13 0.14
14 0.42
15 0.06
2 0.14
25 0.15
26 0.15
3 -0.14
7 -0.15
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
4 2 4 5 6 hydrophobe
6 3 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001247F00000001

> <PUBCHEM_MMFF94_ENERGY>
55.8109

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409726253349734944
10967382 1 18338516343890072923
10980938 120 18410010996585905450
11132069 177 18409441479790700658
11471102 20 18410289190428836389
12032990 46 18413113857228112486
12251169 10 18341342128103279521
124424 183 17676474026191817321
12654215 9 18262509295621826836
12932764 1 18040713692827387961
13140716 1 18266740357967574017
13221675 6 18411982455299293687
13380536 305 18338242677564950004
13581323 91 15213030366063812427
14144814 61 18413106139177000531
14178342 30 18342452625883196811
14289901 80 16009038322909664768
14911166 2 18410858767437667868
14993402 34 18410296930033750348
15042514 8 16031272239283686147
15309172 13 18410858754605695187
15536298 74 18200878503599884992
16945 1 18410855447285568361
17844478 74 17894641335631539149
18186145 218 18412829113649498660
19026448 4 16272210781930218106
19026448 5 16225763017016128286
193761 8 17690279309590884048
200 152 18130495436312716695
20201158 50 18335697226436651411
20233049 118 18187362130087548476
20281475 54 18409170986839650435
20511035 2 17972605651919940870
20645476 183 17677062359776796830
20645477 70 18270395113771329391
21501502 16 18122905605512625574
2334 1 17978227484621097448
23402539 116 18272371941246545958
23402655 69 18267002983277367197
23419403 2 15450494984786175616
23463225 33 18334571305150028434
23493267 7 17458629973360682728
23559900 14 18263640663571189342
25 1 18334581226112817583
2748010 2 18121500416772778604
528886 8 18411696590823789090
53812653 166 18342171167933049480
63268167 104 18410291363793038483
633830 44 18202571682681623492
7364860 26 18057045933094188696
7832392 63 18129389202554902161
81228 2 17039501393624075651
8809292 202 18115029739715627587

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
6.29
2.08
0.99
1.13
0.15
-0.08
0.05
-0.38
-0.61
0.07
0.13
-0.16
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.691

> <PUBCHEM_SHAPE_VOLUME>
177.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$