10659
  -OEChem-10241503403D

 30 31  0     0  0  0  0  0  0999 V2000
   -0.9655   -2.3923   -0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487   -0.8639    0.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061   -1.5274   -0.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835    1.9997    0.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438    0.7279   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579   -1.0941   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   -0.2213    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154   -0.6501   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772    1.1435    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965    1.6195   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    1.2771   -0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545   -2.2390    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678    1.4090    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433   -2.4985    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770    2.4891   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610    0.8207    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913    2.6910   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912    0.6678   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981    2.2712   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392   -2.7847    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9711   -2.6777   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042    2.0404    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884   -2.7846    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239   -3.3915    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392   -2.0952    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9379    3.1593   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766    1.6614   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    3.0505   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9414    0.9650    1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760    0.1879   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10659

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
15
7
11
12
13
2
5
8
10
9
14
16
4
6
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.15
11 0.28
12 0.56
13 -0.29
14 0.28
15 0.28
16 -0.3
17 0.15
2 -0.36
22 0.15
29 0.15
3 -0.36
30 0.15
4 -0.36
5 -0.14
6 0.08
7 0.08
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 1 2 6 7 12 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
000029A300000003

> <PUBCHEM_MMFF94_ENERGY>
57.0804

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.681

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18122347869712805156
11132069 177 18128544957817977226
11680986 33 18338802191391469214
12382932 28 18411981338882220400
12730499 353 17683523936622253005
13140716 1 18194692466561376569
13380535 21 18339656550501907044
13380535 76 18340762659036016924
14178342 30 18407757041046635000
14614273 12 18410293648626183581
14897335 6 18339637850103705917
15042514 8 17979356692238872606
15219456 202 18342178834565801588
16945 1 18265906923985274813
17804303 29 18269842076655187264
193761 8 18410579452750560935
20510252 161 18127698334102324104
20511035 2 18340492153416102670
20525323 117 18340763831567084108
21339142 126 18269833292993438471
21501502 16 18411416176798952406
22182313 1 18338812125729803487
22344851 341 18337112272089701650
2334 1 18410865334484854693
23388829 49 18265326399178814910
23402539 116 18199179784179062247
23419403 2 16759958310794376144
23463225 33 18263361572126650524
23558518 356 18261115153670013283
23559900 14 18126570008024567782
2748010 2 18266194858708869229
43471831 8 18336260245484433850
589210 1 18410578357512762422
7364860 26 18199472073867547814
81228 2 18265632037783977241
84936 182 17840015243963646129

> <PUBCHEM_SHAPE_MULTIPOLES>
305.8
5.46
3.08
0.78
3.28
0.84
0.02
-2.26
-0.99
-1.46
0.04
0.19
-0.1
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.495

> <PUBCHEM_SHAPE_VOLUME>
172.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
