786894
  -OEChem-05251316333D

 33 35  0     0  0  0  0  0  0999 V2000
   -1.0099    3.1919    0.1633 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839   -1.6758    0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    0.6468   -0.0228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679    1.3040   -0.0801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316   -1.0778   -0.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540    0.5081    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328    1.2635    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245    1.0754   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698   -0.7932    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364    1.5663    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2264   -0.9598    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126    2.6374    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2108    0.3416   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560   -1.5271    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549    0.0625   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9382    0.1058   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6258   -1.1028   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9178   -2.2989   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5343   -2.2328   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5435   -1.0348   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474    2.0795   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -1.2556    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267    3.3405    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822    0.8412   -0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624   -2.5400    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936    2.1060   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4869    1.0415   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7112   -1.1128   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4327   -3.2528   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357   -3.1371   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222   -0.1555    0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4238   -0.7999   -1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3710   -1.7477   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  2  0  0  0  0
  9 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
786894

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 0.46
11 0.08
12 -0.11
13 -0.15
14 -0.15
15 0.41
16 -0.15
17 -0.15
18 -0.15
19 0.16
2 -0.36
20 0.28
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.58
5 -0.62
6 0.05
7 0.17
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 4 donor
1 5 acceptor
3 3 4 10 cation
5 1 3 7 10 12 rings
6 5 15 16 17 18 19 rings
6 6 8 9 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
000C01CE00000001

> <PUBCHEM_MMFF94_ENERGY>
63.9283

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18339923701615096414
11045515 52 18113336388350238725
11046707 91 18412826858728338817
11056379 131 18196097642506492372
11089746 13 7925621177638049442
11265709 11 18410576184454613001
11806522 49 18334576807345999816
12553582 1 18338502106358518211
12555020 224 18338786906362758863
12592606 108 18340486764435419359
12760667 363 18343017783665728511
12788726 201 18262796251003174921
13103583 49 18060151942057823537
13288520 33 18411983542179227149
13533116 47 18053098712795145979
13583140 156 14979676524949317881
13631057 29 18411135801813735722
13740256 8 18411982463947289424
13955234 65 17838338841335116697
14576447 43 18260266322509351106
14767858 380 18187940516554157212
14790565 3 17329710336740132808
14866123 147 18341053991885922705
14931854 50 18040711446433573667
15042514 8 18341052895957319665
15188451 53 15984526923941506055
15196674 1 18410292544851054923
15352361 1 18411136952585538923
15927050 60 17622444265701206436
16087824 20 18265333899068322909
17492 89 18194680372197987754
19427546 20 18262803943374751292
200 152 18261393317258392200
20028762 73 18411980248409562990
20261772 1 17917706937271077326
20281475 54 18410295830501536577
20291156 8 18410852192085479873
20374829 77 18410008836528241195
20403669 9 18342181076633896839
20621476 21 17774453676818776470
21054139 6 18186803544216675018
21250096 35 18411980291004911641
21267235 1 18410018731827098443
21403212 168 18200041638877590593
221357 26 18334288812471881247
221490 88 18118970428038487841
2215653 11 18337942477068762927
22950370 63 18411141359195604413
2297311 6 18271531905530377716
23379529 103 18343029873909730238
23402539 116 18336544924179400772
23522609 53 18122097322728086533
23557571 272 18130227034821030244
23559900 14 18267857453930386089
2838139 119 8286193929591750586
2871803 45 18187078468497437947
3004659 81 18186516613771239478
314173 41 18338520841074337765
314194 84 18339927142279435435
329604 57 18408045121767261070
335352 9 18410853244980293205
3421961 26 18269552904601509081
351380 3 18411417319318522319
4214541 1 18409729534916005445
4325135 7 18335704962274099628
46194498 28 17169263948232892717
463206 1 18336266859317565651
465052 167 18271249425484133039
5104073 3 18202566185044532865
5486654 36 18337121137445402881
559249 180 18411981339425292263
6327066 14 9439405713926830579
7495541 125 17989484130838814600
77188 2 18340768234162848433
7970288 3 18412541046072692311
9709674 26 18047187742283790683
999808 66 17895490206254029339

> <PUBCHEM_SHAPE_MULTIPOLES>
394.63
13.48
2.98
0.68
3.41
1.41
0.01
-11.06
-1.43
-1.46
0.16
0.21
-0.02
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
848.386

> <PUBCHEM_SHAPE_VOLUME>
220.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$