3092
  -OEChem-05142406533D

 23 23  0     0  0  0  0  0  0999 V2000
   -2.2843   -2.5117   -1.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345    3.5409    0.0194 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7031    3.0412    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650   -2.0235   -0.0047 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7624    0.0889    0.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    2.7015    0.0068 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.8019    0.0027 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3112   -2.5171    1.1865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722    0.3434   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297   -1.0087   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725    1.3163   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125   -1.3880   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123   -0.4154   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698    0.9368    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    0.7450   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508   -2.0477   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7554   -2.4485   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523    1.6921    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896    1.2799    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748    1.3021   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941   -0.1135   -0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632   -2.1537    2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173   -3.2439    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
3092

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 0.09
11 0.13
12 -0.15
13 0.13
14 -0.15
15 0.14
16 0.54
17 0.15
18 0.15
2 -0.52
22 0.37
23 0.37
3 -0.52
4 -0.52
5 -0.52
6 0.91
7 0.91
8 -0.8
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
00000C1400000002

> <PUBCHEM_MMFF94_ENERGY>
66.6203

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.836

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17257371838912920412
10967382 1 18410855421515810068
11680986 33 18267859674074881305
12138202 78 17905879632714895303
12553582 1 18267027347951934798
12759256 9 17907295812081282930
13140716 1 18410575123391683520
13380535 76 17472137280550576281
14790565 3 17254858875577658029
14817 1 15839341858773783659
15042514 8 18265336114173571843
16945 1 18338797797560732654
193761 8 18266740379717054421
19868273 325 18410009970125495646
20510252 161 18126843785812845784
20645476 183 17612059004530117190
20645477 70 17472119048757945927
20871998 184 18343308037086470535
21041028 32 18193009316207162403
21524375 3 17762896563341891944
2334 1 18266460004008884716
23388829 49 17839452628916478758
23402539 116 18198890432031519973
23419403 2 17179344283515490116
23557571 272 18343030986516619782
23559900 14 17840021846372780734
23598291 2 17482846949202426351
241688 4 18411133679567141739
257057 1 18340193206533731982
2748010 2 18268704077176424028
3071541 236 18117825625643030314
3071541 250 18121796185627386982
352729 6 17978511936025890548
43471831 8 17615126581662377459
54173680 148 18409451353736203146
7364860 26 17834957851078074692
81228 2 18410003308588820360

> <PUBCHEM_SHAPE_MULTIPOLES>
284.98
4.18
3.77
0.71
2.5
2.79
0.02
-2.88
0.04
-1.09
0.04
-0.37
-0.32
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
608.423

> <PUBCHEM_SHAPE_VOLUME>
159.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$