160562
  -OEChem-09232116213D

 23 23  0     0  0  0  0  0  0999 V2000
   -3.2768   -0.4208   -0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739    2.0848    0.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297    0.0558    0.1838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6244   -0.1190    1.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145   -0.0594   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846    0.0655   -0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435    1.0808   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107   -1.3166   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351   -0.2934   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313    0.9638   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641   -1.4337   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -0.0111    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7199   -0.5968    1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    1.0207   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289   -0.7313   -1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    2.0635   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -2.2129   -0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -2.4162   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080    1.8259    0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072    0.2449    1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3307   -1.5341    1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8123   -0.6433    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9530    0.0067    1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 18  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
160562

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.08
11 -0.15
12 0.66
13 0.28
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.53
23 0.5
3 -0.65
4 -0.57
5 -0.14
6 0.2
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 12 anion
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
12

> <PUBCHEM_CONFORMER_ID>
0002733200000001

> <PUBCHEM_MMFF94_ENERGY>
37.1895

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411704287711008637
11127187 94 8430306970062496401
11132069 177 18202571687245434183
11769659 78 16443063949800305595
12119455 92 16773795878966617734
12251169 10 18411134766515692140
124424 183 17894908555769985119
12932764 1 17703782605212745462
13581323 91 18409727370130954598
13764800 53 18129103325178814321
14350558 41 16081098107597159259
15219456 202 17988366949272425790
16945 1 18412830204755620135
18186145 218 16773800272908078374
19422 9 17894912885001956978
200 152 15430033270940459210
20510252 161 18272373040146666136
20645464 45 17632578253424790838
20653085 51 14333119819116091802
20871998 184 18411699863694292421
22445834 79 17967803925843873314
23402539 116 18342728637835391903
2748010 2 18124325908590709663
369184 2 17489297590432223126
53812653 166 18130788897788906177
81228 2 17484495069756012046

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
6.15
1.39
1.06
2.39
0.35
0.34
-0.35
2.42
-0.92
-0.2
0.13
-0.14
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
506.014

> <PUBCHEM_SHAPE_VOLUME>
140.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$