625380
  -OEChem-03262311513D

 47 50  0     1  0  0  0  0  0999 V2000
    3.6141   -1.3145   -1.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8491    0.4299   -1.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789    0.8177    0.2580 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0001   -0.4579    0.9037 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1087    0.9992    0.4971 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9624   -0.2880    0.3825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5535   -0.6269    0.6414 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8263   -1.6770    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758   -1.5488    0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181    1.9232   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    2.0516    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912    0.7167    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -0.3244   -1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0036    1.0152   -1.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8542   -1.2597   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3245   -0.1360    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582    1.8973    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -1.5425    1.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824    0.6793    0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441   -1.3402   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369   -0.0142   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954    0.7535   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -0.3475    1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    1.4437    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964   -1.7920   -0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182   -2.5976    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026   -1.5529    2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222   -2.4432    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    2.3591   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0729    2.7598   -0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    2.9292    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204    2.2717    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892    1.3412   -2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    0.9431   -2.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471   -2.2759   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545   -0.6743   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232   -1.0481    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227    0.6818    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    0.0530    2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340    2.8195    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134   -2.5209    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433   -1.0915    2.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770   -1.7362    1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2965    0.1433    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122    1.6862    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8518   -2.0995   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592   -1.6235   -2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 17  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 17  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  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 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
625380

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
32
12
29
36
10
18
23
14
19
40
16
41
5
35
2
25
20
43
26
9
8
28
39
13
15
31
24
38
17
45
27
3
21
37
7
22
6
30
34
42
11
4
44

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
11 0.14
12 -0.28
13 0.45
14 0.06
17 -0.29
19 0.2
2 -0.57
20 0.06
21 0.45
40 0.15
6 0.06
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
5 5 6 10 13 14 rings
6 3 4 5 6 8 9 rings
6 3 4 7 11 12 17 rings
6 7 12 15 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
10

> <PUBCHEM_CONFORMER_ID>
00098AE400000001

> <PUBCHEM_MMFF94_ENERGY>
55.3869

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.678

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411409605852469675
10366900 7 13254509911494581478
10498660 4 17749965460696723052
10863032 1 17023187179366989515
11578080 2 18120060988818282088
11796584 16 15482666901632268013
12173636 292 17240479234791193687
12202030 40 16271934774541892356
12553582 1 18201452414093470577
12596599 1 17632025254894971223
12670545 2 18340476811982844879
13134695 92 16805590461735336324
13140716 1 18336553810245327184
13221675 6 18411709759261980139
13224815 77 18337115651980848738
13544653 18 15697995284364053503
13583140 156 16153716422426726649
13693222 15 11527956655189821787
14115302 16 18186237338023512882
14289901 80 14405187295773482667
15295992 7 13840269177973774060
15420108 30 16322012825997901800
16752209 62 18271528585294064337
16945 1 18261121733475203128
17349148 13 18188479203662368818
17980427 23 18339071688237686920
18186145 218 17968387822099407456
192875 21 18259979353947825976
19862831 5 18409171016925468719
200 152 18341321258261128099
20645477 70 18343305906782366886
20775530 9 16197373519529296302
21503847 285 13767925702496594350
231179 274 16877950446918810124
23402539 116 18272639143419340128
23419403 2 17325706706023555408
23557571 272 17703783696086907592
23559900 14 17418093179100366712
25 1 18113892741644550707
2748010 2 18048883184364979257
2838139 119 15215305329322279062
474 4 17967810535497867939
5161694 15 18334576853957501207
5262128 65 18058192616373897324
633830 44 18337406975460201569
74978 22 18041003980992464256
81228 2 18342185418598251352
9709674 26 18272655644799644978
9981440 41 17686052104369148824

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
8.01
1.99
1.59
1.87
0.27
0.45
-0.07
2.94
-0.21
-0.29
-0.05
-0.2
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
907.731

> <PUBCHEM_SHAPE_VOLUME>
229.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$