106349
  -OEChem-04262414463D

 35 37  0     0  0  0  0  0  0999 V2000
    3.6485   -1.7215   -0.0575 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    2.9918    0.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533   -1.2754    1.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368   -3.1560    0.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073   -1.1226   -1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157    0.5936    0.4555 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026    0.9895    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025    0.4431   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835    0.1312    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778   -0.9453    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908   -1.2457    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873   -1.7829    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273    2.3779   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886    1.3013   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    3.2156   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960    2.6783   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570    0.0068    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895    0.3437    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1687   -0.9187   -0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4224   -0.2399    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4017   -1.5021   -1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5285   -1.1627   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085   -1.9276    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928   -2.8583    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180    0.9705   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879    1.5058    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    4.2912   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    3.3330   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1207    1.0610    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156   -1.1836   -1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847    3.9520   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2998    0.0244    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859   -2.2161   -1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477   -1.5649    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4888   -1.6159   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 31  1  0  0  0  0
  3 34  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
106349

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
6
5
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.49
10 -0.01
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 0.1
18 -0.15
19 -0.15
2 -0.53
20 -0.15
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 -0.68
30 0.15
31 0.45
32 0.15
33 0.15
34 0.5
35 0.15
4 -0.65
5 -0.65
6 -0.6
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
4 1 3 4 5 anion
6 17 18 19 20 21 22 rings
6 7 8 13 14 15 16 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
12

> <PUBCHEM_CONFORMER_ID>
00019F6D00000002

> <PUBCHEM_MMFF94_ENERGY>
80.838

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.836

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18265335010788930786
10622 236 17844224406977981319
10693767 8 18201446899935913422
10906281 52 18263372541726683096
10967382 1 18337396049269239336
1100329 8 18335698386009880106
11265709 11 18337670819933642402
12107183 9 18126295147260134681
12166972 35 17676491593257320534
12236239 1 18060144271420162953
12553582 1 18338797814635522646
12616971 3 18271812341563034347
12730499 353 18118693355350475465
13009979 54 17988937634430214395
13140716 1 18335982086032513450
13167823 11 18272373105098546727
13533116 47 18269835475538451079
138480 1 18410013238717193448
13862211 1 18336262358249744826
13944108 23 15951856761199990885
14576447 43 18200027498937747615
14767858 380 18261976089124084942
15042514 8 17761493591169361658
15196674 1 18410857664042775969
15250474 111 18058438976025544103
15442244 35 18412831257117786825
15848700 24 18410855434843791134
17492 89 18340769368376839647
17818456 19 17773610325424700969
1813 80 18270408195608742695
18186145 218 17676203598192803923
18222031 100 18341333301629325634
20028762 73 18272647961120022935
20612939 158 18409167748930116669
20645477 70 18262233425772570635
21033648 29 17168132469353267359
21267235 1 18340779177960330611
21478907 32 18121497947330536010
21641784 216 17823719489792009892
221357 26 18334287661583988317
221490 88 18263650722157652555
22182313 1 18262498334939731596
2255824 54 18410856602700466231
23402539 116 18339919303563420978
23559900 14 18337952406146966834
23598291 2 18272933838853858253
25147074 1 18339098003075054752
2748010 2 17760100900990152272
29717793 49 18131067139377741463
3004659 81 18273218603512000975
312423 11 18342751736269684217
3886686 26 10940886586727300180
46194498 28 17677326251230978557
474 4 18120091938541949485
5104073 3 18341618148545403891
5281201 14 18113893884127074213
633830 44 18113333137670924547
67856867 119 18271518818459357633
7364860 26 18339363067018202336
7471813 234 18411974745838265588
7495541 125 17967821569306060603
7970288 3 18338232652779920147
8863177 126 17896618343591095283
9709674 26 18263083382958579859
9971528 1 18342453742484782282
9981440 41 17476065208684662209

> <PUBCHEM_SHAPE_MULTIPOLES>
428.14
10.2
3.26
0.92
11.11
1.52
0.05
-5.19
0.56
-4.07
0.25
0.24
-0.23
-0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
935.076

> <PUBCHEM_SHAPE_VOLUME>
231.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$