69343953
  -OEChem-04192423363D

 32 32  0     0  0  0  0  0  0999 V2000
    0.2525    0.1947   -1.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0367    0.7144    1.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016   -1.2294    1.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079    0.2072    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0574   -0.1440   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5727    0.0640   -0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1848   -0.0398    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    0.3713   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399    0.4538   -0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246   -0.5542    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5420    1.7510   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114   -0.2651    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287    2.0401   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134    1.0320    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -1.9113    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8760   -2.6846   -0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    1.2341    0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186   -0.4471    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2645    0.5284   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290   -1.1644   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328    0.7531   -1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453   -0.9629   -1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0240   -0.7262    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1409   -0.2936    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610    0.9770    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365    2.5410   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    3.0501   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6139    1.2726    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870   -2.3287    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546   -0.8367    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -3.6899   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855   -2.3346   -1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69343953

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
36
51
67
40
48
77
89
65
70
45
26
54
31
49
81
24
64
68
52
9
79
28
50
14
82
72
29
41
46
15
1
86
20
74
37
27
7
71
58
33
73
69
53
32
11
13
78
18
76
39
34
10
38
75
42
60
3
6
56
84
8
55
57
4
44
43
85
22
47
30
21
12
80
16
83
59
25
17
23
19
5
87
88
63
66
62
35
61

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.23
10 0.03
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 -0.18
16 -0.3
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
31 0.15
32 0.15
6 0.06
8 0.66
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 16 hydrophobe
1 2 acceptor
1 3 donor
1 7 hydrophobe
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
3

> <PUBCHEM_CONFORMER_ID>
04221AD100000002

> <PUBCHEM_MMFF94_ENERGY>
37.4914

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18040152925097310556
12236239 1 17312827077859619708
12251169 10 18410294739542426620
124424 183 17704068499784708440
12500047 106 18342449331875142014
13004483 165 17340669087513746862
13167823 11 18113613466097258082
13551218 46 18261952947387223522
13675066 3 18273495672194968748
13862211 1 18265057006525869755
14420673 8 17973443209699403786
15042514 8 18265621055616456883
15375358 24 17847062169094520990
16945 1 18339368564797699047
17804303 29 18410860987840917964
1813 80 16588312640355263686
19422 9 17676498266823731692
200 152 14634867556849478140
20645477 56 18413668007131141444
20645477 70 16558756659893904204
20871998 184 18410018753829299911
2297311 6 18339093626719222948
23175994 123 17489593350618269200
23402539 116 18342168977663414909
2748010 2 17756163189500958757
4214541 1 18408603652341973764
43471831 8 18260552178084152667
465052 167 17825409615695695971
5364581 5 17982433091872562440
5706482 22 18411419492919932359
5924683 9 18059000817581711358
81228 2 17910655889899148427

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
9.67
2.01
0.96
17.25
0.96
-0.02
-1
-2.7
-2.37
0.41
0
0.07
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
635.085

> <PUBCHEM_SHAPE_VOLUME>
180.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$