80214
  -OEChem-10091916383D

 36 36  0     0  0  0  0  0  0999 V2000
   -4.5236    0.1571   -0.0620 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731   -0.0554    0.7764 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444   -1.0452    0.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969    1.1893   -0.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7597   -0.8423    0.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2445   -1.1075   -0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8416    1.1490    0.9561 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    0.3172    2.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156   -0.1990    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942   -0.7660    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305    0.7352    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364   -1.4174   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660    0.4510    0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721   -1.7018   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7446    0.9459   -1.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985    2.1792   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703   -1.2588   -0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233    3.2322   -1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4106   -1.9626   -0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818    1.6931    0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064   -2.1568   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834    1.2094    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6027   -2.6513   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4398    0.2547   -2.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8027    1.1927   -1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1447    1.8575   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016    2.6326    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884    1.7204   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939   -1.9417   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1080   -0.3912   -1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790    4.0168   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3025    2.7836   -2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    3.6880   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6801   -2.3015   -1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1947   -1.2934   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3880   -2.8277   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
80214

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.2
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.11
16 0.28
17 0.28
2 1.51
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.35
4 -0.55
5 -0.55
6 -0.65
7 -0.65
8 -0.7
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 6 acceptor
1 7 acceptor
1 8 acceptor
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001395600000001

> <PUBCHEM_MMFF94_ENERGY>
25.2667

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.315

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17168147814638432569
10763959 59 18261389984337520733
12616971 3 18059861658029237873
12617007 42 18410582756360847740
12670546 56 17095790084576396481
13583140 156 17458336408678800889
13760787 5 18272089409628810809
14115302 16 18060421317847975394
14252887 29 11530765847126959074
14863182 85 16343432717757531646
15239154 128 18187359952565496557
15342168 16 17605840445693580420
17834072 8 18340200804578753183
17844677 252 18334862718733608033
18186145 218 18114174254843469595
200 152 16415191256958631011
20369508 70 16917345948642387618
20612939 158 18410015446150821332
20645477 70 18413110571683632614
21267235 1 18343309158627010915
21503847 285 18186519908264519016
21709351 56 18410569553156762759
22224240 67 9222931644695577054
22485316 2 8862943879418008379
2255824 54 18334855039601498162
23402539 116 17131826522036192435
23559900 14 18343861121832400146
3004659 81 18272090483312774954
3286 77 17203322295538940192
474 4 17751078218125179548
4990 188 15626221329866100569
5104073 3 18410856598574252939
5281201 14 18408885139665522964
633830 44 18260822730789925499
7364860 26 18342740767208189672
90127 26 17894912936446911297
9971528 1 18272365352824742378
9981440 41 17762055850097532360
9999458 23 18260551117142600582

> <PUBCHEM_SHAPE_MULTIPOLES>
363.49
11.63
2.41
1.26
3.67
1.58
-0.18
-0.54
2.88
-3.43
1.01
-0.21
0.32
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
703.121

> <PUBCHEM_SHAPE_VOLUME>
220.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$