70699533
  -OEChem-04192404183D

 27 28  0     1  0  0  0  0  0999 V2000
    2.3759   -0.2248   -2.4230 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593    2.1774   -0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641    0.6684    0.9476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045    0.5625    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024   -0.0140   -0.2984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3617   -0.4953    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3691   -1.3570    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -0.1014    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -1.7466    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -2.1348    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552    0.9478    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994   -0.7548   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054    0.9227    0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375   -0.3839   -0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6434    1.2935    0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594    0.6402   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740    1.2501   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597    1.1660    0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887   -1.7249    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550   -2.5137    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782   -3.1041    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -1.5517   -1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862    1.4403    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5727   -0.8917   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0503    2.0902    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5012    0.9291   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.8205   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70699533

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.19
10 -0.15
11 0.66
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.5
3 -0.57
4 0.14
5 0.39
6 -0.17
7 -0.29
8 0.03
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0436CA0D00000001

> <PUBCHEM_MMFF94_ENERGY>
45.1268

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18334577893355404419
11543360 7 17060618923300558349
11715629 250 18340768148278462813
124424 183 14923934657123395639
12633257 1 14996282488061501797
12707595 3 12535627150291934031
13134695 92 18042117653349318318
13296908 3 13254792409042643715
13581323 91 13262395553381275251
13583140 156 14273736312860030687
13705890 14 16486979470599969478
14144814 61 18340486673502010883
14897335 6 18408881849736469811
15342168 16 18041007279675385189
15536298 74 18343300327762481962
15669948 3 17775271777814943519
15775835 57 18411699876700480765
16945 1 18040722450133861678
1813 80 17834959668098161166
18186145 218 18340495486416167197
19422 9 18201153265785318087
19786989 88 16878242916711306695
20231682 184 18201719591530013988
20279233 1 16588023485739442667
20281475 54 15267345111210888319
204376 136 18114744940222674274
20645477 70 18340200787494082839
21524375 3 18337104661402371674
21639500 275 18261383455913065509
22169311 14 13767924628554095661
2255824 54 18335983052068098762
22854114 111 18335423426423963633
23402539 116 18201991162211971548
23419403 2 14591170005872350702
23557571 272 18128825333241258559
23559900 14 16701464450814869188
3082319 5 17489594445692082461
42 15 12396297049889709785
474 4 18335138725805812648
4990 188 18060148612983428326
5262128 65 17559698211894393036
57096353 35 18272078431618536583
58051976 378 17489583493446298135
6333272 397 18335422429833425401
633830 44 18340219530572853669
7364860 26 18269836424183093018
77492 1 18272082752355798475
94968 8 11815897868500080540
9709674 26 17703795842212443671

> <PUBCHEM_SHAPE_MULTIPOLES>
329.47
7.73
1.76
1.5
4.89
0.12
-1.08
-2.75
-0.73
-0.99
0.47
-1.09
0.22
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
684.581

> <PUBCHEM_SHAPE_VOLUME>
191.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$