71477770
  -OEChem-05062404063D

 30 31  0     0  0  0  0  0  0999 V2000
    2.2949    0.5537   -0.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681   -1.3233   -0.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1637   -2.2050    0.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3600   -0.4884   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834   -0.6925   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265    0.4862    1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0197   -1.8263    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720    0.7191   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485    1.0747    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -0.1891   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196   -0.3828   -0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704    1.9945   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870    2.1739    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668    1.2041    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532    0.1250    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4286   -1.2236    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8663   -0.0485   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927   -1.3849   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872   -1.1316    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134    0.1224    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1210    1.4729    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5855    0.6177    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5542   -2.2979    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848   -1.6920    0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9358   -2.5180   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618   -1.3865   -0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340    2.8552   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571    3.1747    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737    2.1866    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0129    0.2136    0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71477770

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.18
15 -0.14
16 0.71
2 -0.23
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
5 0.28
8 0.08
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
3 4 6 7 hydrophobe
6 2 9 10 14 15 16 rings
6 8 9 10 11 12 13 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>
0442AA0A00000002

> <PUBCHEM_MMFF94_ENERGY>
51.1443

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.399

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18408044013586713643
10465860 250 18202281381531217352
11046707 91 18408323276264759860
11132069 177 18340774758106433341
11769659 78 18336269036902381765
12032990 46 18410296925401198820
13140716 1 18342182189062328257
13214271 11 18201998807164159341
13288520 33 18410014304084977598
13675066 3 18201436965391265572
14178342 30 18129681702796693729
1420 369 18334576841373630370
14420673 8 17908989799435109206
15196674 1 18410576188759830846
15375462 189 18113620066617888834
16945 1 18270419204190339669
17804303 29 18343024388914245716
17834072 33 18187654600591740252
1813 80 17603305951438154676
18186145 218 12685097007260779181
193927 3 18040726891030046674
200 152 17603305942499956130
20281475 54 18407763638111068508
20645477 70 13695868074594741992
21065199 12 18273208678164177432
21267235 1 18337121111116689107
21339142 126 18115027398821223165
21501925 9 18411980307979234460
21637258 2 16443357519858459929
22079108 93 14117793652344824695
22485316 2 18335138674519172200
22646028 28 18187367606202336634
2297311 6 18201169763086764972
23366157 5 17970914594273251772
23402539 116 18272081661455328013
23463225 33 18410300223973122549
23559900 14 18269837528316268132
24859131 72 18342739576800654854
2748010 2 17689738363008595773
3009799 131 18339623621509700181
335352 9 18410014308759922197
42 15 18411138005079308290
4990 188 11674873390567183968
5104073 3 18342462555546677760
559249 180 18042118752433463923
573450 72 18334573508214881352
76465 3 18340767164989583879
90316 7 18335707078865444276

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
9.59
2.09
0.78
7.61
0.02
-0.07
5.07
-2.27
-1.07
-0.06
0.44
-0.08
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.975

> <PUBCHEM_SHAPE_VOLUME>
175.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$