23674
  -OEChem-04242419183D

 28 29  0     0  0  0  0  0  0999 V2000
    2.9724   -0.7429   -0.2061 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782   -0.6578    0.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985   -0.1426    1.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283   -2.1499   -0.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088    0.1611   -1.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662    1.7431    0.2123 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    0.5757    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318   -0.6436    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666    0.5928    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223   -0.6255    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505   -1.8472    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282   -1.8379    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940    1.8019   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757    2.9888   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6329   -1.3721   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906    2.9051    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081   -0.7492   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548   -2.8083    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3518   -2.7809    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    1.9035   -0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9708    3.9469   -0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1426   -1.3397   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7245   -2.4172   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038    3.8000    0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6202   -1.2819   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5201   -0.7675    0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9317    0.3013   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676   -0.6391    1.9967 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  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 28  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23674

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
8
5
2
7
6
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.49
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.28
16 0.16
18 0.15
19 0.15
2 -0.36
20 0.15
21 0.15
24 0.15
28 0.5
3 -0.68
4 -0.65
5 -0.65
6 -0.62
8 -0.01
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
4 1 3 4 5 anion
6 6 7 9 13 14 16 rings
6 7 8 9 10 11 12 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>
00005C7A00000001

> <PUBCHEM_MMFF94_ENERGY>
49.1159

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.691

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18264500635887034312
10967382 1 18266463281195610112
10989021 7 18411983593571180577
11132069 177 18339361842583199608
11206711 2 18335708212862748645
11471102 20 18337387253360554199
11578080 2 17560216095220344761
11680986 33 18122349248302361841
116883 192 18412544288862008925
12553582 1 18338251430286397082
13140716 1 18121784086514922154
13583140 156 14404623130313038195
14911166 2 18336551611248490327
15848700 24 18341889718594332135
16752209 62 18334577893344984754
16945 1 18337963379862345410
17357779 13 18339063935388655781
193761 8 17761213211187836843
20510252 161 18341331085515579784
20645477 70 18265889349591399519
20671657 53 18412827997326994127
21029758 11 18411699910912636521
21296965 67 18412259532377056269
21501502 16 18193565467222299898
21524375 3 17253158527482612312
221357 26 18336812144935025765
221490 88 18048319135396224155
22802520 49 17913493441626283774
2334 1 18337678490333912858
23402539 116 18341605988744324182
23419403 2 17827319398151309604
23557571 272 18200877279850515326
23559900 14 18338519750495380028
25 1 18048029968005888269
2748010 2 18195253212990995758
3071541 12 18122629615594585529
3071541 158 18189053247553193213
34934 24 18266737077008107390
537710 114 18333736844222126950
7364860 26 18125160690950249881
81228 2 18337681806043306448

> <PUBCHEM_SHAPE_MULTIPOLES>
325.24
6.28
2.99
0.81
4.17
2.26
0.04
-3.75
1.14
-0.39
0.01
-0.3
-0.07
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
688.933

> <PUBCHEM_SHAPE_VOLUME>
183.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$