5273568
  -OEChem-04232406113D

 44 46  0     1  0  0  0  0  0999 V2000
    1.7176    0.6422   -0.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289   -0.7742   -1.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7241   -2.0795   -0.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1221    0.0825    1.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -2.9504   -0.7410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028    2.9292    1.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188    1.7523   -0.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573   -2.9588   -0.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312   -2.6007    1.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726    4.0092   -1.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668   -1.4652   -0.0138 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0347    0.0021    0.2069 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3584   -1.5965   -0.7933 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8426    0.7829    0.7652 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2660   -0.7067   -0.2001 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1487    2.2725    0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946   -0.6080   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527    0.6598   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900   -1.7080    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8963    0.8557    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388   -1.5303    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5925   -0.2516    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250    2.2062    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240    3.2356   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4049    3.0536   -0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6233   -3.2539    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6029   -2.0026    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724    0.4396   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206   -1.3569   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614    0.4147    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892   -1.0692    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9852    2.4616    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790    2.7132   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5418   -1.9673   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294   -0.2968    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535   -3.1808    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650    2.7485    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655   -0.1273    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3933    2.3629    0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1119    4.2464   -0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584   -3.5895    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0670   -4.1089    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0883   -3.6184   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4255   -2.5735   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 34  1  0  0  0  0
  4 12  1  0  0  0  0
  4 35  1  0  0  0  0
  5 13  1  0  0  0  0
  5 36  1  0  0  0  0
  6 16  1  0  0  0  0
  6 37  1  0  0  0  0
  7 18  1  0  0  0  0
  7 25  1  0  0  0  0
  8 19  1  0  0  0  0
  8 41  1  0  0  0  0
  9 21  1  0  0  0  0
  9 26  1  0  0  0  0
 10 25  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5273568

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
74
89
81
79
95
16
58
77
92
22
34
91
32
83
88
4
96
49
69
76
25
53
73
35
48
2
29
33
7
72
94
26
66
46
59
70
39
3
8
9
52
10
47
67
63
57
65
50
12
93
78
86
5
36
85
18
30
84
37
75
21
45
24
51
60
56
87
40
13
6
82
14
38
42
20
64
71
27
15
41
54
44
11
61
80
19
17
68
90
62
43
55
31
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.56
10 -0.57
11 0.28
12 0.28
13 0.28
14 0.28
15 0.56
16 0.28
17 0.08
18 0.08
19 0.08
2 -0.36
20 0.03
21 0.08
22 -0.15
23 -0.18
24 -0.14
25 0.71
26 0.28
3 -0.68
34 0.4
35 0.4
36 0.4
37 0.4
38 0.15
39 0.15
4 -0.68
40 0.15
41 0.45
5 -0.68
6 -0.68
7 -0.23
8 -0.53
9 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 8 donor
1 9 acceptor
6 1 11 12 13 14 15 rings
6 17 18 19 20 21 22 rings
6 7 18 20 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
005077E000000001

> <PUBCHEM_MMFF94_ENERGY>
97.563

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.292

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17686915920464770149
10319926 262 18265603300606699698
10366900 7 18409446960111032654
10411042 1 18336557126525055527
10608611 8 18341048523606142246
1100329 8 15386130454516828886
12403259 226 18412826884703877378
12553582 1 18119552056915942775
12623949 98 17844831345337542967
12633257 1 18271818869174788073
13004483 165 18267854146621146599
13140716 1 18411707569176870489
13402501 40 18268989778464790060
138480 1 15886303821857770805
14081887 123 18335701611418958139
14178342 30 18261107435719400622
14223421 5 18411981381567915224
15042514 8 18334868182195889115
1813 80 17458908253050510871
18393751 57 17550366871922021368
19049666 15 18195245507941018670
20681677 76 18413384341304319903
21033648 29 17974279924482802852
21065198 57 18339082584063061346
21065199 12 18413670223186677194
23559900 14 18411416202478955477
23845131 108 17688886237656075425
3187 122 18262505013571438353
350125 39 18341054128860346792
3524813 1 18122342380687221765
508706 21 18338507530828347172
5104073 3 18341891857984314650
6004065 56 17978503462842405999
6287921 2 18195530526450754408
7097593 13 17825651275755613690
7399639 24 18198612427520344272
81228 2 18187370934812391117
9709674 26 18341894030752339295

> <PUBCHEM_SHAPE_MULTIPOLES>
476.37
8.75
4.64
1.03
5.11
1.76
0.05
-3.86
2.27
-3.4
-0.53
0.29
0.31
1.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
1023.918

> <PUBCHEM_SHAPE_VOLUME>
259.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$