21496850
  -OEChem-05102414153D

 29 30  0     0  0  0  0  0  0999 V2000
    1.1657   -2.3639    0.0211 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -2.4599   -1.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381   -2.2658    0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537   -3.3993    0.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    0.4106    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104   -0.8283    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088    1.6025    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334    0.2807   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832   -0.8914    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932    1.5203    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736    0.4926    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    2.8414    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864    0.2132   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141    1.7320    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    2.9040    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9773   -0.9631    0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0538    1.1743   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910   -1.8498   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636    2.4472    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -0.3655    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    3.7708    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991    1.7829    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    3.8686    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605   -1.1439    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8703   -1.8708    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504   -0.7831    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1372    1.0994   -0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6388    2.0346   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531   -1.7905   -1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  2 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21496850

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.49
10 -0.15
11 -0.15
12 -0.15
13 -0.17
14 -0.15
15 -0.15
16 0.14
17 -0.3
18 0.15
19 0.15
2 -0.68
20 0.15
21 0.15
22 0.15
23 0.15
27 0.15
28 0.15
29 0.5
3 -0.65
4 -0.65
6 -0.01
8 0.03
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
4 1 2 3 4 anion
6 5 6 7 8 9 10 rings
6 5 7 11 12 14 15 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>
1

> <PUBCHEM_CONFORMER_ID>
0148041200000002

> <PUBCHEM_MMFF94_ENERGY>
50.0237

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.529

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337951293687256901
10411042 1 17906451030906495571
10608611 8 18334290964271712565
10693767 8 18131064896666777030
10967382 1 18338234980561529913
10980938 120 18411981381800127673
11471102 20 18410568492257973581
11578080 2 16951672589491199750
116883 192 17908698428267679501
12553582 1 17834685898376526035
12592029 89 18336266859174504609
12730499 353 18335982052131424813
13140716 1 18123187067588941761
13380535 76 18267303325116603845
14790565 3 16684587815408682704
15309172 13 18266182923053165689
15442244 35 18124314896474462545
15475509 8 16980424698794751797
15490181 7 18193277631045485650
15502708 68 18339077197957716465
16945 1 18411418423082893337
18186145 218 18199760300216622345
193761 8 18050567339762970472
19591789 44 18193561292155288187
20510252 161 17766003083386451993
20645476 183 17753623639156903108
20645477 70 18412820270960390735
21197605 99 17689451794523172875
21524375 3 18124878120835714069
21650355 55 17325188646773250506
23184049 29 17833548990304642054
2334 1 17834957846825617225
23419403 2 17534875543159978150
23557571 272 17407111068042166382
23558518 356 17686334683051525442
23559900 14 18337380535920972449
238 59 17903031734495726581
25 1 18409728499523100973
257057 1 17760921849048392850
2748010 2 18123179109014483492
3060560 45 18411133679636064356
3071541 12 18339646646391900333
3071541 250 18196662795387343678
3071541 37 18334859424135301357
3091708 16 9330894928286861225
33824 294 18337392759540438643
352729 6 17978232986701108929
58051976 378 18339637970842682303
5902787 121 18117271467688442483
6138700 20 18411424978073055126
633830 44 18130238158760284733
7364860 26 18412262805026175741
81228 2 17404862549240032417
81539 233 18335419105628958613
8272917 22 18413110550583245101
9709674 26 18408041810674744179

> <PUBCHEM_SHAPE_MULTIPOLES>
336.09
5.41
3.74
0.79
5.2
1.96
-0.09
-2.15
0.16
-2.67
-0.14
-0.05
0.32
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
717.095

> <PUBCHEM_SHAPE_VOLUME>
188.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$