8866832
  -OEChem-05231312143D

 40 42  0     0  0  0  0  0  0999 V2000
   -2.2805   -0.9295   -1.4998 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    4.3319    0.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    3.5198   -1.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    0.0706    0.8761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479   -0.2051   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562    1.0329   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865   -0.2962   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822    2.1275    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180   -1.2395    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465   -1.2652    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7813   -0.7098   -0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5365   -0.1616    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507   -1.7146   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883   -0.8425    1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9614   -1.3175    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0817   -1.0016   -1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6336    0.1031    1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2452   -1.7407   -0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829   -0.8684    1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5297    3.3675   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1497   -0.7302   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9308   -0.1850    0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4524   -1.3460    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034    0.7913   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364    1.4443   -1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237    1.7566    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819    2.4221    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458   -2.1365    0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106   -2.0489   -1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -0.4906    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2601   -1.4273   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741    0.5288    2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625   -2.0911   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296   -0.5348    2.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1643   -0.9486   -0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7739    0.0194    1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8263   -2.1545   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -0.3947   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8538   -1.5187    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142    5.1559    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 20  1  0  0  0  0
  2 40  1  0  0  0  0
  3 20  2  0  0  0  0
  4  7  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  8 20  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 14 19  2  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 16 21  1  0  0  0  0
 16 31  1  0  0  0  0
 17 22  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8866832

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
10 0.03
11 0.04
12 0.23
13 -0.15
14 -0.15
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 0.66
21 -0.15
22 -0.15
23 0.14
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.57
40 0.5
5 -0.09
6 0.14
7 0.33
8 0.06
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00874C1000000001

> <PUBCHEM_MMFF94_ENERGY>
59.4654

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.652

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17676204654828761315
12166972 35 18202281416101816273
12236239 1 18060698399136627515
12516196 113 18409729539031683154
12553582 1 18336818710911814162
12616971 3 18272938254497067195
12788726 201 18115584821457378042
13140716 1 18262803003029874091
13590594 115 18409732824666230161
13899415 154 18336557070578905436
14170010 4 18409445929276793889
14341114 176 16558749005292173466
14739800 52 17273407498929774649
14849402 71 18337680835407642681
14950920 106 18117870822512386473
14955137 171 18412552002501998510
15849732 13 17988923349453520167
15927050 60 17835806670519471004
167882 2 18191589859633827036
17980427 23 17561357400710426541
1813 80 18412547574469565014
18222031 100 18411132515868705874
18785283 64 18115874177092642404
20612939 158 18337109059738916253
21033648 29 17559375990842163467
21041028 32 18410293579664477453
21304253 13 18343582915299538656
2132832 1 18272936016392475281
21641784 216 17896337826328405028
22849341 161 18342184357614390400
23559900 14 18339636841240007331
23569943 247 17982740670880671923
23622692 88 18059853961300313071
24771293 8 18200867470351108904
25147074 1 17987230217711309367
283562 15 18117559527287666290
314173 85 18340208492480567998
3411729 13 18189052178349494616
4073 2 11891634415659898138
474 4 18267017456684028041
5104073 3 18337965609847132555
621550 34 18059849507910129742
67856867 119 18201153377570395537
6823239 73 16298671684952551101
7495541 125 17458632232650857587
8863177 126 17750249161004842907
9841814 1 18187637020567969752
9971528 1 18272651238015636114
9981440 41 17477473674236584081

> <PUBCHEM_SHAPE_MULTIPOLES>
460.46
13.63
3.12
1.34
6.11
6.02
0
-8.31
-2.07
-4.09
0.67
0.4
-0.05
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
984.049

> <PUBCHEM_SHAPE_VOLUME>
256.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$