119411
  -OEChem-04192404133D

 31 30  0     0  0  0  0  0  0999 V2000
   -0.0847   -0.0239    0.9974 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    4.7615    0.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534   -3.5517    0.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1085   -0.9137    0.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967    3.1201   -1.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931   -3.9930   -0.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530    0.6213   -1.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922    1.0970    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -1.6204    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162    0.3475    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334    2.5473    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479   -1.9634    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044   -0.4579    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782    3.4680   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404   -3.2678   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0619   -0.1708   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213    0.8027    0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639    1.0098   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -2.4149    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043   -1.5858   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700    0.1629   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499    1.4135    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410    2.6413    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847    2.9038    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -2.0531    1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184   -1.2085    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -0.2147    1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049   -1.5329    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    5.3649   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -4.3964   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9279   -0.7334   -0.2709 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
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119411

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.5
10 0.17
11 0.06
12 0.06
13 0.06
14 0.66
15 0.66
16 0.66
2 -0.65
29 0.5
3 -0.65
30 0.5
31 0.5
4 -0.65
5 -0.57
6 -0.57
7 -0.57
8 0.17
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 2 5 14 anion
3 3 6 15 anion
3 4 7 16 anion

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001D27300000001

> <PUBCHEM_MMFF94_ENERGY>
13.7457

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.85

> <PUBCHEM_SHAPE_FINGERPRINT>
11833330 49 17832139424919183362
12500047 106 17689161527389385788
12788726 201 17469602914886038443
13955234 65 18410016576339039891
14004458 79 17620487808880776230
14178000 22 17762047040307347888
14508225 48 17979064990559408374
15502722 9 18410011074280003507
15842332 3 17917439726761347891
17041 50 18118953712210459335
17539 30 17547281207890685558
1813 80 17986123902576092583
18785283 64 18335140950704172315
18915476 22 18264225762528155331
20645477 70 18336815460423300927
20671657 53 18268994181085681043
20711985 344 17471568833012720731
21304303 282 16975288218023618524
21426921 1 17546447778599622946
21524375 3 17900249012052079177
2255824 54 18341332274952702875
23526113 38 18114752546531011587
23557571 272 17832694682813472274
3057174 1 18194683906401444692
458136 41 18267030646776208737
532947 4 18340212981238142620
58779409 8 17689723381803802180
6025842 7 18339076103426806311
7364860 26 18410291432370070915
81228 2 17689715264172915472
9925002 15 17761797073643088060

> <PUBCHEM_SHAPE_MULTIPOLES>
297.91
6.81
6.23
0.89
11.05
2.42
0.02
-2.46
1.28
-10.54
1.04
0.11
0.08
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
551.049

> <PUBCHEM_SHAPE_VOLUME>
186.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$