70140
  -OEChem-10201916073D

 20 20  0     0  0  0  0  0  0999 V2000
    2.6133   -0.5679    0.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757   -1.8684    0.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    0.3651    0.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261   -1.6027   -0.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315    0.2142   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341   -0.5170    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.1335    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644    1.5961   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341    1.5154    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684    2.2466   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2294   -0.4443   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989   -1.0705   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528    2.1919   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    2.0290    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214    3.3222   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207   -0.2474   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.7603   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842   -1.6136   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438   -2.1778    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1101   -0.0861    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70140

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.63
12 0.28
13 0.15
14 0.15
15 0.15
19 0.45
2 -0.53
20 0.5
3 -0.65
4 -0.57
5 0.09
6 0.08
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 11 anion
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
4

> <PUBCHEM_CONFORMER_ID>
000111FC00000001

> <PUBCHEM_MMFF94_ENERGY>
45.3941

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18334298630281518036
11206711 2 18261387789382216612
12032990 46 18409737252613559739
12524768 44 18264765648121918624
13380535 76 17832134292660286696
14128692 85 18411703205236961628
161256 15 18410006658948569828
16945 1 18338224951860334017
17990270 104 18265893746888473498
193761 8 17760369185742144546
20645477 70 18122050164667327543
20871998 22 18413108355475090118
21040471 1 17904199574463035409
2334 1 18265330801393582241
23552423 10 18262234533536496805
23559900 14 17982445998396998550
241688 4 18409727344118772344
2748010 2 18336537317549791381
5084963 1 18272649060451276008
528886 8 18410287004158575035
63268167 104 18339080509583223649
7364860 26 18127692849328834048

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
4.15
2.07
0.69
0.13
0.57
-0.03
-1.71
-0.36
0.12
-0.14
0.14
-0.05
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
470.641

> <PUBCHEM_SHAPE_VOLUME>
126

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$