132317754
  -OEChem-06192423303D

 38 40  0     0  0  0  0  0  0999 V2000
    0.6641   -1.7741    0.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2431    0.0571   -1.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352   -0.4096   -0.0512 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013   -0.3889    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659   -0.3183   -1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963    0.2207    1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390    0.3508    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -0.9818   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836   -0.4313    1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.3560    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469   -2.4421   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481   -1.8413    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914    1.7399   -0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760    0.3274    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218    0.0510   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129    2.4106   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3048    1.7054   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236    0.5637    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4283    1.5169    0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3011   -0.8046   -2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048    0.7272   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357    1.2968    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819    0.1001    2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602   -0.8776   -2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426   -2.0561   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115   -1.4804    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732    0.0886    2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529   -2.3844   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974   -3.5002    0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901   -2.3187   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536   -2.0141    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782    2.3195   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2134   -0.2146    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315    3.4846   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553    2.2271   -0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4178    0.1435    1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0438    1.8884    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5808    1.9580   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317754

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
15
14
8
11
7
13
16
9
6
5
12
17
18
3
10
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 -0.14
11 0.28
12 0.14
13 -0.15
14 -0.15
15 0.62
16 -0.15
17 -0.15
18 -0.14
19 -0.3
2 -0.57
3 -0.66
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 0.42
7 -0.14
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
6 1 4 7 10 11 12 rings
6 3 4 5 6 8 9 rings
6 7 10 13 14 16 17 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>
3

> <PUBCHEM_CONFORMER_ID>
07E3023A00000002

> <PUBCHEM_MMFF94_ENERGY>
54.6912

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.471

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17761213211431209554
11089746 13 17846773031680266120
11132069 177 16950278537881099607
11471102 20 18408600366580995286
11796584 16 15195296304517864476
12107183 9 17764874593972668923
12119455 92 18114454660647441706
12236239 1 17989484121884850294
12633257 1 17458895037573421248
12644460 14 18261107448514300874
12788726 201 17202775795621889273
13538477 17 17704064131560472830
13581323 91 14056712457095899370
13583140 156 18338529633114927859
13675066 3 17530687593664176037
13760787 19 18202844366203151095
14251764 30 10954274326343238944
14790565 3 18118412967080762212
15219456 202 18040154036834398858
15342168 16 18115877458648103916
16752209 62 16630533886370991627
16945 1 18335985350481711234
1813 80 17769668503262018902
18186145 218 18409728478010990542
19784866 34 18342172327516476416
19784866 9 18412826884592874064
19862831 5 17489593380471712153
200 152 18202845461071431000
20157964 124 18410856513244585805
20233049 118 17275383196627878465
20645476 183 17988358273454513583
20645477 56 17821447971756827431
20645477 70 18410858733073076650
20715895 44 17769096740294168913
20832881 197 17680426650050368210
21033648 29 17385714782319101189
21041028 32 18192421975224189564
21503847 285 18337957783562046233
22956985 138 13696689383657979681
23402539 116 16487253266038225460
23402655 69 18343021137956331692
23557571 272 17095533923704509507
23559900 14 18411138000653031266
25 1 18408884074729670776
296302 2 18410014334086419059
3060560 45 18341897381517959286
335352 9 18409731760094044038
34934 24 17988639726987905912
4340502 62 18261120685946586987
4409770 3 15534214918008079743
474 4 18336828683788627496
5104073 3 18261108607860033187
543358 83 18341335500435985160
602551 16 15792026613661154969
633830 44 18341333387475573780
77492 1 17917993879962538978
8272917 22 18340493274471333270
84936 182 18057598965841523440
9981440 41 16836544166478659616

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
9.55
2.14
1.09
8.68
0.01
-0.09
-4.79
0.27
-2.26
-0.03
0.88
0.1
-0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
798.88

> <PUBCHEM_SHAPE_VOLUME>
204.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
