61119
  -OEChem-05072407443D

 45 46  0     1  0  0  0  0  0999 V2000
   -0.3550    0.9916    0.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429    2.1358   -0.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848   -0.5083   -0.9580 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2554   -0.1799   -0.1659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1800   -1.2653    0.4619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7997    0.2024   -1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612   -0.8271    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826    0.5838   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080   -1.5963    1.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005   -0.6455   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067   -0.1654   -0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478   -2.7380    2.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491   -1.2669   -1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -0.4446    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511    2.0845    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748   -1.6908   -1.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941   -0.8684    0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409    3.2225    1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8472   -1.4914   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125    4.4672    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   -2.1846   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664   -0.6641   -2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542    0.9872   -2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954   -1.6481    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323    0.0259    1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212    1.5132   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6092    0.7846   -2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171   -0.7228    2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339   -1.9216    1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348    0.0271   -2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7319    0.7200   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1129   -0.9998   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746   -2.4299    2.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   -3.5843    1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253   -3.0977    3.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169   -1.4775   -2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422    0.0307    1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269   -2.1822   -2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731   -0.7151    1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290    3.4532    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712    2.8960    2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789   -1.8230   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    4.8212   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418    5.2717    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882    4.2663    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  2  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61119

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
8
5
4
1
7
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.14
11 0.27
13 -0.15
14 -0.15
15 0.66
16 -0.15
17 -0.15
18 0.06
19 -0.15
2 -0.57
3 -0.81
36 0.15
37 0.15
38 0.15
39 0.15
4 0.42
42 0.15
7 0.27
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 12 hydrophobe
1 2 acceptor
1 20 hydrophobe
1 3 cation
6 10 13 14 16 17 19 rings
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000EEBF00000002

> <PUBCHEM_MMFF94_ENERGY>
52.9961

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18411990156481779456
11578080 2 17679892536924031589
12293681 160 18190170183520520984
12592029 89 17767674323701226504
12788726 201 18266463096744222544
13134695 92 18342163492705497085
13149001 5 18261107521497154419
13681431 1 18342741861755118988
14115302 16 17530687593379833142
14817 1 11037252088903772925
15375462 478 14189567516390130922
15906896 17 17691152356014375488
16945 1 17822016380271089487
17876694 64 17203616990535641099
1813 80 17775012266725874612
18785283 64 18121492716049910897
18915476 22 17981053221210017995
20511035 2 17758095369894724288
20600515 1 18187350013984715392
20602899 9 17532101483586486082
20691752 17 17168967032906820095
20711985 344 18124040022645681754
20832881 197 18335977572137565715
21041028 32 18343299241431616477
22182313 1 17607240154656836323
23175994 123 18412265017097824663
23402539 116 18267296530847879830
23419403 2 18118697748764500259
23526113 38 18336541711227443403
23557571 272 18338800010086049334
23558518 356 17760937242628302866
23559900 14 17967813843466983746
2748010 2 17680150969359085835
3250762 1 17973723868077803483
6442390 28 16977318535032784240
7364860 26 18127118886815528269
81228 2 18122637058693677840
9981440 41 17550928726564102817

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
5.33
3.71
1.91
0.71
5.74
-0.45
-3.46
2.06
-1.01
-2.3
0.66
-1.03
1.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
817.181

> <PUBCHEM_SHAPE_VOLUME>
224

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$