87630
  -OEChem-10271501583D

 31 30  0     0  0  0  0  0  0999 V2000
    5.3171   -1.4776   -0.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -0.2552    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861    0.6277   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075    0.1926   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    0.1629    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8224   -0.7281    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    1.0471   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1777   -0.3078   -0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    0.6353    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043    0.2521   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321   -0.1489    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602   -0.2567    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   -1.2895   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619    1.6596    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756    0.6407   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059    1.2219    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6925    0.1941   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -0.8718    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    0.1541    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8546   -0.7145    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6177   -1.7607   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473    2.0853    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512    1.0380   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4277    0.7109    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9597   -0.9785    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1885   -0.3437   -1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    0.6663    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969    0.2291   -1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8115    0.5137   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0525   -0.1133    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1932   -1.7057    0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87630

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
79
25
52
14
81
46
64
80
30
20
11
10
77
62
85
3
75
39
12
43
24
45
21
28
36
32
73
61
51
9
27
53
74
48
31
76
42
6
41
8
5
57
63
47
35
16
37
19
70
22
82
56
44
40
38
58
78
68
71
54
26
55
59
84
13
83
4
67
50
49
66
65
17
2
33
34
7
60
72
69
23
29
15
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
10 -0.29
11 0.42
27 0.15
28 0.15
31 0.4
7 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0001564E00000001

> <PUBCHEM_MMFF94_ENERGY>
-2.1819

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 12175621785135412634
117890 112 10375877376569232307
11858739 19 18413388713533580630
12714333 28 12901547953253163388
13690532 89 18411420613605612264
14123238 8 10519989262004946761
1420 363 17748831825875247667
14251718 22 10881404240393031969
14455015 7 18335426776567208291
15048467 5 8070029965040407799
15242439 84 17603584153681433905
15501527 24 13262398877606808511
17834072 33 18334860562269908364
17834072 8 17676488349707380315
17834076 25 11674875597842750801
18342897 14 10447929468495435299
187816 3 16008748013586198273
20605781 2 9007055764426526326
20621476 8 18114741539299828325
20645477 70 18409168797108066478
20719005 15 18408885148387176641
20767249 13 17775004600594261989
20767249 213 9079115557788357659
21130983 4 8070029986837043255
23218964 4 18409446982034144933
23402539 116 17632573851748249277
23402655 69 12757143589145036417
23590187 198 18272932739231700991
42 15 17917996083064412505
42788 4 18334294284170396157
57483677 66 18412823603354202927
59345606 91 9583520914887321607
7062679 117 11314319369108812081

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
14.61
1
0.68
4.36
0.14
0.01
5.05
-1.04
-0.82
-0.05
0.01
-0.01
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
392.453

> <PUBCHEM_SHAPE_VOLUME>
143.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
