17549
  -OEChem-10091912133D

 24 24  0     0  0  0  0  0  0999 V2000
   -1.7898    1.6312    0.9246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5559   -0.1760   -1.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5757   -0.2456   -0.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    0.7146   -0.7336 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6931   -1.3794   -0.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1651   -0.6258    0.5474 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1867   -0.2513   -0.3116 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0770    0.3099    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    1.3696   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615   -0.9356    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432    0.5023    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -0.0618   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    1.1837   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -1.1214    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972   -0.5918    0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3543   -0.3228   -0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171    2.3464   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999   -1.7782    1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909    2.0314   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464   -2.1034    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749   -1.5120    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8445    0.1899    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8957   -1.5713    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0718   -0.0024   -2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 16  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
17549

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 -0.15
11 0.54
12 0.13
13 -0.15
14 -0.15
15 0.36
16 0.66
17 0.15
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.37
24 0.5
3 -0.57
4 -0.52
5 -0.52
6 -0.73
7 0.91
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
3 2 3 16 anion
6 8 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000448D00000001

> <PUBCHEM_MMFF94_ENERGY>
40.972

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.813

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 17275383214145233955
11401426 45 18259984903045286552
114248 4 17603584140743732447
11471102 20 18261112984895722698
11806522 49 18412829096680366336
12236239 1 18131353007747201969
12251169 10 10375869684393380233
12500047 106 15719397269070663688
12670543 26 18186799136799189311
12916748 109 13767925685416763223
13288520 33 17131836464764124445
13581323 91 16702304538039112916
13690532 89 18411983550732225466
13760787 5 18115041731369371040
14252887 29 11095895877475008964
14576447 43 18341888610540528311
14911166 2 18333450958250732171
14943859 89 14995998844147119545
14993402 34 18410578396441683722
15048467 5 12540701435815818262
17834072 33 18060138756170802576
18186145 218 17967526904853678705
200 152 18343019991078614353
20645477 56 16081087082895950203
20645477 70 18260547788564233642
20671657 53 18411703187994087685
21029758 11 18412547630193824912
21119208 17 18408885152766559435
221357 26 18187354429464420573
221490 88 18046635769686561811
231179 274 16877941646377859194
23402539 116 18202566150716195369
23402655 69 18261669299145920269
23557571 272 16200164165728816713
23559900 14 18338801234099234616
2871803 45 18260830371605076570
29717793 49 18201723920524713036
4047638 21 12468637218500242344
4072396 5 17895177914649073074
42 15 12103850063846373883
449060 50 9439405722194680360
57096353 35 18410867555204616348
602551 16 15841545305819211606

> <PUBCHEM_SHAPE_MULTIPOLES>
289.96
10.14
1.3
0.96
3.05
0.16
0.14
-1.86
3.45
-0.78
-0.17
0.8
0.05
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
606.212

> <PUBCHEM_SHAPE_VOLUME>
163.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$