123207
  -OEChem-04262419033D

 23 23  0     0  0  0  0  0  0999 V2000
    2.5494    0.8631    0.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861   -3.0344   -0.2115 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0659   -1.5165   -0.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003    0.3469    0.0642 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1352   -1.7671   -0.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582   -1.8458   -0.0738 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8353   -0.5573   -0.0192 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2482    1.4938    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170    2.9315    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    0.5096    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996    1.1403    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690   -0.8281    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631   -0.1975    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788   -1.1818   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859    3.6432   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717    3.4439    0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5139    3.0536    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504    1.9242    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -2.2239   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836    3.1897   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397    4.6955   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372    3.6042   -1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698    1.7960    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  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 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
123207

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 0.08
11 -0.15
12 0.13
13 0.13
14 -0.15
18 0.15
19 0.15
2 -0.52
23 0.45
3 -0.52
4 -0.52
5 -0.52
6 0.91
7 0.91
8 -0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0001E14700000001

> <PUBCHEM_MMFF94_ENERGY>
48.1815

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.831

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18122905596954573437
10967382 1 18411699876505321491
13140716 1 17907014332724735233
13380535 76 17689428708207916073
13380536 305 18122352538368967484
14648413 74 18335421335065092897
14817 1 7834734953210978080
15490181 8 17906443681947913650
16945 1 18338519762852871657
17990270 104 18337668715188735891
193761 8 18051411760571838256
19591789 44 17617390918527849522
20645476 183 17251181004407427092
20645477 70 18119799455854229015
20871998 184 17698154058855414342
21524375 3 17539962201524902993
2334 1 18411699850772518937
23526114 1 18411135844225461894
23530152 11 17690843784073209143
23552423 10 18268431407288813021
241688 4 18266742372323105552
2748010 2 18339916009291590108
3071541 12 18339086015610094545
3071541 158 18335137596350830677
352729 6 17402327569247380040
458136 41 17832447640652546153
7364860 26 18340486789149766089
81228 2 17977955583137078441

> <PUBCHEM_SHAPE_MULTIPOLES>
269.38
4.06
3.71
0.67
3.89
0
0.04
0.1
0.12
-3.02
0.61
-0.15
0.28
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
568

> <PUBCHEM_SHAPE_VOLUME>
152.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$