126821616
  -OEChem-06192423273D

 35 35  0     0  0  0  0  0  0999 V2000
   -2.6608    0.1815   -0.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561    1.3638   -0.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4993   -0.6329   -0.8874 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593   -0.8555   -0.2718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185    1.4077    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703    2.1149   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0279    1.0894    1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316    2.2555   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123   -0.7209   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289   -1.5315   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394   -1.6602    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690   -1.4407   -1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2023   -2.5085    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581   -2.5675    1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9680    0.5131   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472    0.8579    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    2.1336    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    3.1337    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    2.1807   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710    1.6076    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433    2.0113    2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926    0.6116    2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045    0.4386    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6364    2.4455   -1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9368    3.2183   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923    1.7302   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310   -1.7174    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035   -0.8443   -2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222   -2.4374   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740   -3.2129    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768   -3.3227    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085   -1.4852    0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5556    0.0626    1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1755    2.3772    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    2.9577    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126821616

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 0.17
11 -0.15
12 0.44
13 -0.15
14 -0.15
15 0.62
16 -0.14
17 -0.3
2 -0.57
27 0.15
3 -0.62
30 0.15
31 0.15
32 0.37
33 0.15
34 0.15
35 0.15
4 -0.73
5 0.28
9 0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
4 5 6 7 8 hydrophobe
6 3 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
16

> <PUBCHEM_CONFORMER_ID>
078F24F000000001

> <PUBCHEM_MMFF94_ENERGY>
49.9594

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.568

> <PUBCHEM_SHAPE_FINGERPRINT>
11221954 11 18343306963587057620
11370993 70 18410284783682166404
122479 349 18412541029039574084
12403259 327 15141546661340734061
13583140 156 16153713171173380485
13764800 53 18337120045790570618
13965767 371 17823406098644328812
14123250 116 17774732952223572761
14250199 8 17913773821201600813
14787075 74 18342455959257645121
15295992 7 18267885894591812738
16945 1 17978800012826751911
18186145 218 18269569238272192063
18219364 16 18263657177313870953
20510252 161 18338520862259335915
20671657 1 18122906430157402559
21041028 32 16105038496029239347
21401589 2 18343299305359923064
21524375 3 18340205189466198575
21650355 55 17685776122270630354
21731228 192 18407762525413871426
22182937 141 18342747346217093521
22749437 52 18412261748659809008
23402539 116 18196362843720490151
23557571 272 18124053448397509854
27216 239 18198057178290238698
2748010 2 18338818752558795431
43658 37 18265608784952485853
474 4 18341327778005750033
526903 126 18341610404281758817
57003041 12 18411429388445558795
5939293 188 17259900719836007245
6049 1 18126034678430645190
6333272 397 18334862662888451189
7097593 13 17895461605850130722
7364860 26 17832988243754502407
8050 44 18341615888632982485
81228 2 17970369189456361243
9981440 41 18270385200828801602

> <PUBCHEM_SHAPE_MULTIPOLES>
328.15
7.12
3.17
1.16
5.02
0.44
-0.18
-6.44
-1.3
-0.74
-0.54
-0.08
0.03
1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
667.465

> <PUBCHEM_SHAPE_VOLUME>
190.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
