69873489
  -OEChem-05092403403D

 22 22  0     1  0  0  0  0  0999 V2000
   -2.7218   -1.1678    0.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057    1.1073    0.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906   -1.3029    0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    0.7719   -0.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    1.3472    0.4170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   -0.7598   -1.7674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606   -0.1477   -0.5394 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1052   -0.9935    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823    0.0257    0.7528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2636    1.1821   -0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726    0.0320    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451   -0.0943    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066   -1.6559   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3055   -1.6296    0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745   -0.0681    1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885    1.1344   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458    2.0276   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816    2.0413    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -0.1654   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938   -1.6522   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5118   -1.0723    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8840   -1.4020    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69873489

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.27
11 0.66
12 0.66
18 0.36
19 0.36
2 -0.57
20 0.36
21 0.5
22 0.5
3 -0.65
4 -0.57
5 -0.9
6 -0.99
7 0.33
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
042A2F5100000001

> <PUBCHEM_MMFF94_ENERGY>
19.6415

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.932

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18113893905137517793
12716758 59 14563353052656716853
12897270 3 13984379976402817890
12932764 1 17704068533991264714
13024252 1 16153708674363408425
14325111 11 18408045108555311544
14993402 34 18060134340933808141
15310529 11 18408323289450342140
16945 1 16702025257442466016
17844478 74 17385729079652961596
19422 9 18408892827741248722
20645464 45 15913035513402986890
20653085 51 10735887187438813731
23552423 10 18040995090547538882
29004967 10 17530685411388409368
3248919 1 18334846225837703906
369184 2 17822006488897778402
5084963 1 17749103452075268891
528886 8 18335136488190882224

> <PUBCHEM_SHAPE_MULTIPOLES>
213.52
4.2
1.31
1.06
1.34
0.06
-0.37
-0.59
0.56
0.02
0.05
-0.47
-0.04
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
440.892

> <PUBCHEM_SHAPE_VOLUME>
123.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$