23354059
  -OEChem-05042417543D

 29 31  0     0  0  0  0  0  0999 V2000
    4.3691    1.3020    0.1024 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -1.3543    0.0161 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840   -2.7851   -0.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641    2.8576   -0.9937 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6232    2.7808    1.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785   -2.3917   -0.1184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291    0.3426   -0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614    2.2270    0.0846 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3180   -1.4605   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9993   -0.1034   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002   -0.5181   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387    0.8310    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -2.0132   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -1.8919   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933   -0.0181   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    0.4090    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728   -0.9513    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469   -0.4210    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518    0.8560   -0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591    0.0504    1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4640    1.3276   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3176    0.9248    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122   -3.3789   -0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898   -2.9501   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013   -1.0972    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978    1.1755   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5235   -0.2622    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213    2.0078   -1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3392    1.2920    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 20 22  2  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
23354059

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
10 0.18
11 0.36
12 0.13
13 0.63
14 -0.15
15 0.09
16 0.19
17 0.19
18 -0.15
19 -0.15
2 -0.19
20 -0.15
21 -0.15
22 -0.15
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
4 -0.52
5 -0.52
6 -0.55
7 -0.63
8 0.91
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
01645ACB00000001

> <PUBCHEM_MMFF94_ENERGY>
66.8219

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.785

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17530686502763738083
10411042 1 17618785752134246719
10967382 1 18411135792923425942
11471102 20 18412261714072775599
11578080 2 17129848672105688995
12236239 1 17489867103754977505
12403259 415 18260546693589912989
12507557 5 18410857638161897379
12788726 201 17846230920692205928
13134695 92 18131061619833595472
13140716 1 18339641264581367098
13402501 40 18188203187884873709
13583140 156 17023445526429971347
14178342 30 17905878537408655048
14341114 176 18334585628929290153
14790565 3 18339089185406995172
15081414 286 18341619209239301416
15099037 51 18411419479581492838
15196674 1 18411136960938356526
1601671 61 18410574011586081596
17349148 13 17704076179017441635
18186145 218 18272655644984332727
192875 21 17918276432986707905
21033648 29 18261659416442509549
21033650 10 15768679532074771017
21267235 1 18339651031738112870
21501502 16 18195809789128748734
21709351 56 18410568479647053855
22289505 5 18265889168606667861
23184049 59 18411139121285437175
23227448 37 18411698824702967223
23402539 116 18060130994922156319
23558518 356 17974280229482970378
23559900 14 18202562900174895730
335352 9 18411418384839644750
34934 24 18411130343010892938
350125 39 18267307714969202555
3524813 1 18187639155293465805
474 4 18271807887386536315
5104073 3 18410570734178168314
5895379 119 15195025828657155913
602551 16 16371020640876157267
7164475 11 17983564492841245999
7495541 125 17967823746801309723
7832392 63 18411976996717860654
9971528 1 17917429783447853054
9981440 41 17338409608308611832
9999458 23 18113903766372022743

> <PUBCHEM_SHAPE_MULTIPOLES>
405.65
9.7
2.74
0.88
4.77
0.4
-0.06
1.81
-0.62
-1.68
0.16
0.69
0.29
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
904.044

> <PUBCHEM_SHAPE_VOLUME>
215.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$