139428
  -OEChem-06192423153D

 23 23  0     0  0  0  0  0  0999 V2000
   -2.1245    0.9290    0.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643   -1.0844    0.1647 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845   -0.4704    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236   -1.1398    1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9673   -1.2155   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982    0.8824    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865   -0.5953   -0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    1.5025    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114    0.7636   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733   -0.0406    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2548   -0.2215   -0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247    0.6899   -0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841   -2.1965    1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -0.6760    2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001   -2.2739   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119    1.4679    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -1.8414   -0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824   -1.1703   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932    2.5605    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    1.2464   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483   -1.1010   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0103    0.5511   -1.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2678    1.5827   -0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
139428

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
10
1
6
8
7
9
12
3
4
13
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 0.62
11 -0.14
12 -0.3
15 0.15
16 0.15
17 0.37
18 0.15
19 0.15
2 -0.73
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.14
4 0.44
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
1 2 donor
6 3 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000220A400000002

> <PUBCHEM_MMFF94_ENERGY>
22.4428

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17749660806129851173
10618630 7 12031793573525318223
12251169 10 11386368144776605291
12382932 28 11674883290282139241
124424 183 18259706696818399474
12897270 3 18130226059451698691
13764800 53 16805332080449681577
14250199 8 18271810158981390545
14252887 29 11024106576905771127
14350558 41 15554734356266065860
15775835 57 17821723944553390831
18186145 218 18335993003353796987
20201158 50 18341618113774240454
20281407 28 11815907768225565939
20361792 2 14117798029000680803
20645477 70 18201723929030719455
20767249 442 17240196634184684207
20871999 31 18058436768491059431
21119208 17 17918272043593148821
22485316 2 13110960929294739997
230 275 18335697269354624296
231179 274 17821723940411514932
23402539 116 18261382386724678268
23402655 69 18272089383410913117
25 1 18334865991192940498
2748010 2 17980770646790283888
276578 36 16153421736177735194
3082319 5 17775288257161203389
549884 4 18413105060966200808
8030462 33 17989490718611660859
93112 12 18273215313319106447

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
6.76
1.39
1.06
4.74
0.05
0
1.85
2.8
-0.61
-0.13
0.15
0
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
481.841

> <PUBCHEM_SHAPE_VOLUME>
136.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
