10226
  -OEChem-10091912093D

 27 28  0     0  0  0  0  0  0999 V2000
   -4.1518   -0.5129    0.0719 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963   -2.7317    0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750   -0.6550   -1.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1750   -1.8526    0.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9450    0.5560    0.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780    3.0355   -0.0342 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9522    3.5825   -0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240   -1.4375   -0.0286 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0917   -3.1010   -0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652    2.7263   -0.0155 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3492   -1.8743   -0.0119 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1137   -0.4666    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717    0.9195    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -0.8921    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938    0.0358    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    1.3451   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475   -1.3864    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895    1.8393    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712   -0.9459   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132    1.3989    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519    0.4172   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836   -1.9549    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    2.9145    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114    2.1365    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863    0.7523   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946   -3.1959    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0535   -1.3104   -2.0214 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 15  1  0  0  0  0
  2 17  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
M  CHG  4   6  -1   8  -1  10   1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
10226

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.49
10 0.91
11 0.91
14 -0.15
15 -0.01
16 0.13
17 0.08
18 -0.15
19 0.13
2 -0.53
20 -0.15
21 -0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.45
27 0.5
3 -0.68
4 -0.65
5 -0.65
6 -0.52
7 -0.52
8 -0.52
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
6

> <PUBCHEM_CONFORMER_ID>
000027F200000001

> <PUBCHEM_MMFF94_ENERGY>
80.0626

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.222

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18266460901842341506
10967382 1 18338518650583020408
10989021 7 18411418388617517057
1100329 8 18409728504039848282
11471102 20 18410007754180658405
11578080 2 17241307098068924868
11680986 33 18262807400711953050
11806522 49 18409449154876386910
12403259 226 18334289847152674965
12553582 1 18265329508746005091
13140716 1 18337394949509789467
138480 1 18410576167306470152
14787075 74 18187374194830030706
14790565 3 17976832204424537500
15042514 8 17689718558603001498
15196674 1 18410577322958290163
15442244 35 18340773641631441697
15536298 74 18342459269917917961
16945 1 18410294734994271024
18186145 218 17676483960899513899
19591789 44 17618228746161277114
200 152 18201710722665342079
20645477 70 18335410318590035991
21029758 11 18337952290135246856
21267235 1 18339371755373350563
221490 88 18335989739458259411
22182313 1 18263340560941495084
2255824 54 18412266163695811126
2334 1 17329712536110658040
23366157 5 18114184159243918884
23402539 116 18270110197940505255
23419403 2 18042664179252686092
23557571 272 17984708805425555318
23559900 14 18410006654336675913
25147074 1 18060423534604916569
2748010 2 18339347557975673004
3071541 37 18263369242732941812
3091708 16 9286654983027469640
335352 9 18338518522060997517
33824 294 18265614462482363857
3421961 26 18410857659288678088
350125 39 18410016528551443856
352729 6 17761497284582922736
5104073 3 18410017667313312083
54173680 148 17833832664515585370
6443956 14 18337112254640774452
7364860 26 18411419552954639344
84936 182 17986392402409233601
8809292 202 18187654591596071971
9709674 26 18262520415666903939
9981440 41 17762893664255415880

> <PUBCHEM_SHAPE_MULTIPOLES>
379.1
7.87
3.45
0.7
6.12
1.36
0.11
-3.24
0.14
-3.73
-0.06
0.58
-0.07
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
824.268

> <PUBCHEM_SHAPE_VOLUME>
208.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$