5395891
  -OEChem-05102413473D

 24 25  0     0  0  0  0  0  0999 V2000
   -0.4239   -1.8856    0.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056   -0.3875    0.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896   -2.6194    0.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135    0.7381   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    0.4989   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287    2.1335   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819   -0.8093    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517   -0.3045   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966    1.5131   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377   -1.1236    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925    2.8258    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    1.2135   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -0.1028    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7929   -1.6903    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8773    2.0926   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722    2.7364   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260   -0.1626   -0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253    2.5562   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542   -2.1530    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992    3.8275    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746    2.9359    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184    2.2723    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840    2.0217   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6123    0.4393    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5395891

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 -0.15
12 -0.15
13 0.08
14 0.71
17 0.15
18 0.15
19 0.15
2 -0.53
23 0.15
24 0.45
3 -0.57
4 -0.17
5 0.03
6 0.14
7 0.08
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CONFORMER_ID>
005255B300000002

> <PUBCHEM_MMFF94_ENERGY>
39.9186

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18049721819594572356
12491281 212 18336552603486026072
13140716 1 18265900331368926091
13380535 21 18266468602792004206
13380535 76 18268706113149184541
14817 1 14392429512301646333
15309172 13 18048602521126771465
15906896 17 18201152157725746285
16945 1 18410576184190570014
193761 8 18265895761413206359
19973954 147 18410011074100791852
20510252 161 18341330101678087464
20871998 184 18272370909826998263
21501502 16 18335707182276488108
21524375 3 17984697810309550133
2334 1 17977385258925289135
23402539 116 18342444933854992109
23419403 2 16534754556396830309
23552423 10 18042402602706378854
23559900 14 18198626524373662678
2748010 2 18122337149558862943
305870 269 17834679288284928329
528886 8 18193831553151860496
54173680 148 18409448085413614978
6992083 37 18187369779150229892
81228 2 18335988644267810273
8809292 202 18260548978011555842

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
4.69
2.82
0.69
3.39
0.14
-0.03
-0.37
-0.32
-2.77
-0.33
-0.17
-0.21
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
583.398

> <PUBCHEM_SHAPE_VOLUME>
149.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$