60194076
  -OEChem-04262419463D

 45 46  0     0  0  0  0  0  0999 V2000
   -2.7349    1.0370    1.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840   -2.6227    0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601    2.5509   -0.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -1.8374    0.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0851    0.9023   -0.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6210   -0.5908    0.3740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3591   -0.6259   -1.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9138   -1.1575   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1588    0.8799   -1.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4492    1.6717   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6038    0.6643    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7759    1.5682    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849   -1.3932    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -0.7251    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014   -0.6856   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -1.3026    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962   -1.5587    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    0.6551    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    1.2016   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749   -1.0124    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    0.3679   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    3.0873   -1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2104   -2.3349   -1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412    1.2608    1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4161   -0.8808   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045   -1.1419   -2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8546   -2.2505   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6641   -0.9226    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7990    1.2330   -2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295    1.0854   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2600    2.3934   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0252    2.2251    1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374    0.3065   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056   -2.3041    0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825   -2.6365    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929    1.3373    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942    4.1706   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.8806   -1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927    2.6721   -2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0837   -2.9689   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5032   -1.5105   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304   -2.9373   -1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7236    1.6706    0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8811    0.3815    1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    2.0251    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  2  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  5 21  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60194076

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
41
45
34
8
47
21
54
19
44
13
14
38
5
46
37
26
53
24
22
9
10
50
43
49
20
32
33
15
36
16
29
30
25
17
23
51
7
28
27
39
3
42
52
40
48
12
4
6
18
35
2
31
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.29
11 0.62
12 -0.14
13 0.62
14 0.03
15 -0.14
16 -0.18
17 -0.15
18 -0.15
19 0.08
2 -0.57
20 0.08
21 0.08
22 0.28
23 0.28
24 0.28
3 -0.36
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.36
5 -0.36
6 -0.42
8 0.3
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 14 17 18 19 20 21 rings
7 6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03967D1C00000001

> <PUBCHEM_MMFF94_ENERGY>
105.2847

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.533

> <PUBCHEM_SHAPE_FINGERPRINT>
10763959 59 18113617854715344173
10906281 52 18041572463729283168
11089746 13 18334007268227080707
12107183 9 18124036723789266490
12166972 35 18343301457344253249
12236239 1 18131630071676552423
12616971 3 18272662229438281633
14790565 3 17903085765649293340
15183329 4 18411136887913337126
15196674 1 18413110549960740003
17349148 13 17703797998117090715
17844677 252 18335710472184786339
20511986 3 18270946999261079579
21033648 144 18410005555062503149
21033648 29 17458621177821594117
21033650 10 16414383115743190352
21503847 285 18113622287321864744
21709351 56 18410854330979382015
22289505 5 18410012144069797260
23402539 116 17846213315979338059
23559900 14 18342454833311828882
29717793 49 17846779559808925574
3545911 37 18340206387788343971
4214541 1 18411139138840132131
474 4 18188209913449730946
5104073 3 18409451383837937355
543358 83 18407761430629837970
57724786 102 17968393298389192229
6328613 192 18334868220855863396
633830 44 17967530220188947770
90127 26 17821733848974770345
9971528 1 18411140221466984384
9981440 41 17546442744855611904

> <PUBCHEM_SHAPE_MULTIPOLES>
459.58
15.2
2.76
1.2
3.01
0.65
0.14
1.96
1.96
-2.19
0.68
0.75
0.44
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
959.57

> <PUBCHEM_SHAPE_VOLUME>
260.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$