54742998
  -OEChem-05032422503D

 70 72  0     1  0  0  0  0  0999 V2000
    0.1400   -2.0683    2.6252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    1.8719   -0.7929 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450   -3.7645    0.6987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766   -1.8859   -2.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527   -1.3226    1.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782    1.9996    2.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562   -2.1162   -1.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374    2.7857   -2.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    0.0926    0.8005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6648   -0.7076    0.7728 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1037   -1.8560   -0.8000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6399   -0.4934   -0.2769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3600   -2.1527    1.2935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1999   -0.7162   -0.6836 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4907    1.6016    0.6185 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7584   -2.7215    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210   -1.5290   -1.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720   -2.5607   -1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248   -0.6051    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525   -3.1053    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6281   -1.1475   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8253    2.0771    1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639    2.3857    1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009    0.2150   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852    2.5714    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    2.4408   -1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235   -0.3250   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1917    0.6777    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465    3.1482    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8821   -0.2128   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362    1.4889   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8845    0.5740    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5402    1.1771   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1471    0.6937   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5806    1.9865   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1908    1.5030    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090   -0.0429    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739   -0.2887    1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    0.1491   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016    0.2451   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029   -2.8468   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268   -1.9220   -2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302   -3.4815   -2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   -3.4680    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -3.9953    1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284   -2.6355    1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769    2.2457    0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592    2.1249    2.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639    3.4641    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413   -2.9679    2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5277   -0.4147   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    1.0846   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3058    0.2071    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6439   -0.1908    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7498    1.2898    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335    1.6017    2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052    4.2251   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295    2.9950    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783    2.6930   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1911   -0.7300   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8962    2.3856   -0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5816    1.0866    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8853    0.2863    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4601    0.1854   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1577    2.8637   -1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3303    2.3316   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0835    1.3738   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0301    0.8616    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5661    2.2830   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8069    1.9856    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 50  1  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5 19  2  0  0  0  0
  6 22  1  0  0  0  0
  6 56  1  0  0  0  0
  7 21  2  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 37  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 14 40  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 24  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 27  1  0  0  0  0
 22 25  2  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 28  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 53  1  0  0  0  0
 28 31  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 32  1  0  0  0  0
 30 60  1  0  0  0  0
 31 33  2  0  0  0  0
 31 61  1  0  0  0  0
 32 34  2  0  0  0  0
 32 62  1  0  0  0  0
 33 35  1  0  0  0  0
 33 63  1  0  0  0  0
 34 36  1  0  0  0  0
 34 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 36 68  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54742998

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.68
11 0.12
12 0.06
13 0.34
14 0.12
15 0.42
16 0.45
17 0.45
19 0.45
2 -0.43
21 0.49
22 -0.06
24 0.06
25 -0.12
26 0.71
27 -0.14
28 0.14
29 0.14
3 -0.57
30 -0.15
31 -0.29
32 -0.15
33 -0.29
34 -0.29
35 0.14
36 0.14
4 -0.57
5 -0.57
50 0.4
53 0.15
56 0.45
6 -0.53
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
7 -0.57
8 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 14 anion
1 3 acceptor
1 35 hydrophobe
1 36 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
5 2 15 22 25 26 rings
8 9 10 11 12 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
99

> <PUBCHEM_CONFORMER_ID>
03434FD600000001

> <PUBCHEM_MMFF94_ENERGY>
94.7468

> <PUBCHEM_FEATURE_SELFOVERLAP>
65.981

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18270390590537731035
10165383 225 18040430019117650175
10906281 52 18410586101259474418
11578080 2 17461140085846217037
12293681 4 18409451427299442459
12788726 201 18341609313481411456
13140716 1 18268134534638302451
13726171 33 18128262186310490977
13811026 1 18410579487057714186
14790565 3 18410856589710491553
15219462 58 16227742000718630136
1601671 61 18202558475957771111
16945 1 18270665515852962519
19319366 153 18261948558004590731
20642791 35 18130496544071680304
20691752 17 18043786849423041195
21304303 64 18040432226293042693
335352 9 18201434809550194509
34934 24 18343014489399951895
350125 39 18411978078933970944
4340502 62 17894632522337912755
469060 322 18041003920652354373
5265222 85 18268430307967946796
57527452 28 17130436885078247022
57527573 199 18187370930227747767
58260988 393 17095798820176464965

> <PUBCHEM_SHAPE_MULTIPOLES>
693.91
14.4
3.99
1.76
6.82
0.78
0.05
-11.91
1.85
-0.16
-0.21
-0.11
0.59
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1478.833

> <PUBCHEM_SHAPE_VOLUME>
380.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$