60289933
  -OEChem-05052418403D

 41 42  0     1  0  0  0  0  0999 V2000
   -3.1648    1.4945    0.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174    1.8898   -1.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149   -1.3568    0.7573 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.2786    0.1594   -0.1542 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772   -0.0333    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840    0.7092   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033   -2.4731   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537    0.5290    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511   -1.6095    2.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671    2.0141   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396   -2.9482   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369    1.8339   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437    2.5765   -0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154    0.7485   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -0.0820   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922    0.3173    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -1.2916   -1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3240   -0.4932    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857   -2.1024   -1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3708   -1.7032   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3188    1.8209    1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -3.2998    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296   -2.1940   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -0.0348    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493   -2.6810    2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -1.2055    2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179   -1.1432    2.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201   -0.7908    0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9776    2.6592   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959   -3.8355   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4476   -3.2105    0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854   -2.1819   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305    2.2725   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877    3.5932   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -1.6155   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2040   -0.2502    0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225   -3.0439   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2516   -2.3352   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1243    2.7877    2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4836    1.0984    2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039    1.9518    1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  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 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60289933

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 -0.15
12 -0.15
13 -0.15
14 0.54
15 0.09
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.28
24 0.15
28 0.37
29 0.15
3 -0.84
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.55
5 0.1
6 0.12
7 0.37
8 -0.15
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 donor
6 15 16 17 18 19 20 rings
6 5 6 8 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0397F38D00000003

> <PUBCHEM_MMFF94_ENERGY>
94.22

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18268992170788084487
11552529 35 18059851805268811431
11578080 2 18124282100173164617
12107183 9 18054236418875801065
12236239 1 18339643451331513813
12553582 1 18335410296698396860
12596599 1 18336540521796081995
12633257 1 18198626531976822087
12788726 201 18130508651906227731
13009979 54 17916311550195076618
13167823 11 18342460373814053967
13533116 47 18342735239421937715
13583140 156 18187376454130794657
13631057 29 17981605176068494391
14289901 80 18343303699332707177
14386348 63 16443061725102016305
14420673 8 17912375225047474367
14844126 61 16672716431101963906
15238133 3 16987723385364269786
15375358 24 16733534031069101493
15375462 189 18339074994665756977
17492 89 18411700997851306855
17818456 19 17986681367766502473
1813 80 17603595114179517517
19422 9 18413389838946815811
20281475 54 18341608222169152271
20645477 70 18261095396598782447
21065198 48 18343024397799384601
21421861 104 18262520291028482456
2255824 54 18190179186152100108
23503953 91 18341888533278317305
23557571 272 14779809555999471743
23559900 14 17488763171878114221
23566358 27 18336557061756830102
23598291 2 18411699863704848175
312423 11 18410296912685244951
3633792 109 18337377276494397999
474 4 18043250347704694676
5104073 3 18413389821555983331
7097593 13 18341050726871727981
7364860 26 18410009940635445302
9709674 26 18260830414254413506
9849439 229 16984372023075129673

> <PUBCHEM_SHAPE_MULTIPOLES>
410.47
9.78
3.15
1.31
3.76
0.82
0.61
0.98
1.36
-2.39
-0.25
0.51
0.09
-2.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
865.463

> <PUBCHEM_SHAPE_VOLUME>
230.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$