12523
  -OEChem-05102404303D

 62 61  0     1  0  0  0  0  0999 V2000
   -1.9064    1.7990   -0.7048 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3281   -1.1548   -1.1277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3685    1.7011   -0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155    0.2213   -0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830    0.2978   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175    0.8398    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672   -1.0679   -1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423    0.8080    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6028   -0.6705    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3145   -0.2817    0.9544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3287    3.2564   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930   -2.2359   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123   -0.5556   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9486   -0.1062    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8436   -0.5477   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5337    1.2716    1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4507   -0.1411    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4805   -1.9054   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9579   -1.4541   -2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0264    0.5339    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2195    0.2905    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218   -1.4090    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7071    0.6983    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673    3.9282   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895    3.4030   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494    3.5690    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4837   -1.5312   -0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2873    0.1455   -1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -3.1760   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -2.4426   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922   -1.9379    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623   -0.8242    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 16  1  0  0  0  0
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 13 47  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 20  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12523

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 13 hydrophobe
1 17 hydrophobe
1 20 hydrophobe
3 15 18 19 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
000030EB00000001

> <PUBCHEM_MMFF94_ENERGY>
19.9576

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18411134749879206936
106641 1 17275103946897849087
10669705 162 11530760367197472360
11211813 128 18341897381528541158
11724838 91 18413105078953009812
12596602 18 17274831211963554979
12670543 26 11458425734593490652
12730499 353 17989209197371836390
12838862 33 18335410262998333663
13177829 20 17418093234697558055
13914758 101 13984657036163671935
13964095 4 10231751193756770380
14251732 16 18131631179493193758
14251752 14 15068336817939959143
14251757 52 14692579809873915496
14461889 52 18409729526325889002
14647877 103 14261083047559715499
14849402 71 17203322377317808552
15183329 4 8646775486692216540
15188451 53 17312821563786165248
15475509 8 9655580733850509074
15690457 1 16515683347599642554
15728490 51 17988920110895458167
1768 4 17632005434602238640
17834072 8 8430311338371128020
190975 80 18272086119267137194
20621476 91 18040434365387339236
21307412 95 10881685651103989400
21585482 111 9942991948798523227
22079108 93 18343016680180997294
2215653 11 11314312746031630420
22224240 67 18272367581691697046
3014063 24 15502650474085536864
38570 142 9295293833244915325
5104073 3 18195529186478474048
54076057 127 16917354706518911926
5911458 16 14907903799281575722
59682541 35 18411135866391369136
59682541 52 11746928806898723432
5969126 39 18187641389014375469
9689198 14 14836408038320909490
9953998 17 17704357671780656971

> <PUBCHEM_SHAPE_MULTIPOLES>
411.59
24.6
2.31
1.44
12.09
1.23
0.4
-8.25
10.89
-2.14
-0.53
-0.53
-0.27
1.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
748.662

> <PUBCHEM_SHAPE_VOLUME>
265.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$