70582403
  -OEChem-04272400503D

 26 26  0     0  0  0  0  0  0999 V2000
    1.9563    0.1125    0.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202    1.3756   -1.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7452    0.1639   -0.9796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225    1.7404    0.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    0.4075    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297   -0.4130    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404   -0.1495   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065   -1.7903    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521    1.8836    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636   -1.5269   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888   -0.5723    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -2.3471   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    0.4337   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315    0.6818   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -2.4708    0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926    2.1875    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7943    2.2060    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    2.4379   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382   -1.3138    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8468   -1.0636   -0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228   -1.9936   -0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382   -3.4207   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0787   -0.0628   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4495    0.9839    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441    2.0055   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5437    0.7296   -1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70582403

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
2
21
22
16
18
17
23
9
11
19
15
12
8
10
6
14
1
3
7
13
5
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 0.28
12 -0.15
13 0.28
14 0.63
15 0.15
2 -0.68
21 0.15
22 0.15
25 0.4
26 0.5
3 -0.65
4 -0.57
5 -0.14
6 0.08
7 0.09
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 14 anion
6 5 6 7 8 10 12 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>
1

> <PUBCHEM_CONFORMER_ID>
0435008300000004

> <PUBCHEM_MMFF94_ENERGY>
47.4284

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.583

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18268135634181747743
11769659 78 10663818559661433834
12138202 97 18272654575379636606
12173636 292 18411133662487635764
13380535 76 18340200808631419378
14325111 11 18411135810039855290
14897335 6 18409443679035749114
14911166 2 18342167886625559933
14993402 34 18409724067069086429
15669948 3 18340199795382932986
15775835 57 18113621196626869108
16945 1 18271796956394159251
18186145 218 18336549313620010278
193761 8 17907570685861584153
20279233 1 17418093243762363254
20645476 183 18186800309504979266
20871999 31 18268428108363936158
21501502 16 18054221025649734291
21524375 3 18409159983202308794
23402539 116 18272362036941386276
23402655 69 18198325283672339933
23463225 33 18264200318936268946
23552423 10 17907574736179553835
23557571 272 18128825325331311972
23559900 14 18273214214867606280
2748010 2 17908688867801970587
528886 8 18340477898483054587
537710 114 18410855460128447665
53812653 8 18339923705899326017
57096353 35 18200579337847704061

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
6.16
2.1
0.79
3.95
0.48
0.09
-2.51
1.59
-0.66
-0.08
0.1
-0.14
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
549.035

> <PUBCHEM_SHAPE_VOLUME>
151.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$