71581558
  -OEChem-04242409533D

 27 27  0     0  0  0  0  0  0999 V2000
    4.1493   -0.0149    0.3501 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    2.3483   -0.0739 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174   -2.4010   -0.0138 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513    2.3281   -0.6736 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344   -2.4154   -0.6148 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -0.0525   -0.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573    1.2738    1.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394   -1.2032    1.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618    0.2442   -0.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765   -0.0097    1.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455   -0.0262   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -0.0440   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7609    1.1772   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7698   -1.2385   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006    1.1683   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093   -1.2475   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -0.0523   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -0.0418    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8916    0.0431    0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2822    0.0712    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4182    0.0926   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638   -0.9784   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0378    0.7966   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6904    0.9460    1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7537   -0.8071    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831    1.4264    1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4258    0.1115   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7 26  1  0  0  0  0
 10 18  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  3  0  0  0  0
 21 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71581558

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
20
12
7
32
22
25
16
10
14
24
23
30
26
5
13
15
29
28
9
21
18
2
3
4
17
19
11
8
27
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.49
10 -0.57
11 -0.01
12 0.08
13 0.19
14 0.19
15 0.19
16 0.19
17 0.06
18 0.66
19 0.2
2 -0.19
20 -0.2
21 -0.18
26 0.5
27 0.18
3 -0.19
4 -0.19
5 -0.19
6 -0.23
7 -0.68
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 acceptor
1 21 hydrophobe
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 7 8 9 anion
6 11 12 13 14 15 16 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>
1

> <PUBCHEM_CONFORMER_ID>
04443F7600000001

> <PUBCHEM_MMFF94_ENERGY>
31.3254

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18343303665062691271
10411042 1 18051133593042387598
10688039 33 17894911798170217845
11796584 16 15936417744843128753
12011746 2 18336557057293193958
12236239 1 17704070703361231943
12251169 10 18411983563548549087
13140716 1 18266170828730753978
13533116 47 18342740667617268819
13540713 4 18050274878786794598
13540713 5 18049993691578212998
14170010 4 18409450289227670981
14790565 3 18338247037115732356
15475509 35 16588567752585393608
15527383 91 18335139799864037373
16945 1 18410562999342481054
21267235 1 18336265631568562662
21637258 2 15430022271439569880
22224240 67 18341043094973416594
23184049 59 18410574002341954421
2334 1 17905318882164362390
23402539 116 15267337427525114021
23557571 272 17022899022080530381
23559900 14 16515696571112941007
26918003 58 18334018302789036835
2748010 2 18050838932562648326
335352 9 18412548725837357270
3545911 37 18343024389315061975
4072396 5 18334852809832736083
42630746 31 18343867705853637327
4340502 62 18272091617316224203
465052 167 18186242826838950778
5104073 3 18265325101982809921
59755656 215 18342465806963650943
9999458 23 18187368770048693092

> <PUBCHEM_SHAPE_MULTIPOLES>
377.58
13.06
1.81
0.98
21.46
0.09
0.18
-0.58
3.06
-1.92
-0.22
-0.29
-0.04
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
783.21

> <PUBCHEM_SHAPE_VOLUME>
216.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
