39184
  -OEChem-10091909173D

 30 33  0     0  0  0  0  0  0999 V2000
    5.3559    0.3240   -0.0009 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.3559   -0.3240   -0.0002 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3211   -1.6121    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3214    1.6121    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3077   -0.3603   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.3078    0.3604   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6193    0.3440    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194   -0.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320   -0.3837    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322    0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425    1.7583    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -1.7583   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897   -1.7844    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897    1.7844    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    0.3120    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500   -0.3117   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691    2.4623    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692   -2.4625    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768    2.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -2.4246    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710    1.7056    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706   -1.7054   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940   -2.4981    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941    2.4981   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711    3.5510    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712   -3.5512    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185    3.5117   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183   -3.5117    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956    2.2774   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953   -2.2772   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 13 18  2  0  0  0  0
 13 23  1  0  0  0  0
 14 17  2  0  0  0  0
 14 24  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 22  2  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
M  CHG  4   1  -1   2  -1   5   1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
39184

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.52
13 -0.15
14 -0.15
15 0.13
16 0.13
17 -0.15
18 -0.15
19 -0.15
2 -0.52
20 -0.15
21 -0.15
22 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.15
4 -0.52
5 0.91
6 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 anion
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
6 7 8 10 11 14 17 rings
6 7 8 9 12 13 18 rings
6 7 9 11 15 19 21 rings
6 8 10 12 16 20 22 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>
1

> <PUBCHEM_CONFORMER_ID>
0000991000000001

> <PUBCHEM_MMFF94_ENERGY>
110.9788

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.041

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18339635741332785791
10411042 1 17185877187014750991
10616163 171 18411420647791550207
10863032 1 18267867365970625829
10906281 52 18339663173167209236
10967382 1 18410575063209341447
1100329 8 18410574032396091617
11132069 177 18411695517203206472
11578080 2 16986579021393249115
12011746 2 18410575058893275452
12403814 3 17603864494644250005
12553582 1 18337659858670583833
12838862 33 18338496591420264389
13140716 1 18338517567934562648
13583140 156 14405187274383341078
138480 1 17689997838983695271
13862211 1 18410851053687271695
14115302 16 18114472231279489830
14178342 30 17620177072576876936
14790565 3 18410301293515509148
15099037 51 18410573989567809327
15196674 1 18338799042911272960
15442244 35 18339079401317890400
15536298 74 18342738571831061424
1601671 61 18410856529670048544
16945 1 18410575058893275142
17804303 29 18412266172475760100
1813 80 17313100865272255740
19591789 44 18410292549130282427
200 152 18131910455721065873
20028762 73 18129942416134669975
20510252 161 18272088232549673008
20905425 154 18124878958570796806
21029758 11 18342736303866932520
21267235 1 18410582803073017043
21279426 13 18266741272779686405
21421861 104 17825103705726424210
221490 88 18191874628454347122
2334 1 18122627424733626374
23402539 116 18343013411083371486
23463225 33 18337109063780584804
23558518 356 17828482805764831362
23559900 14 18270116941746139080
23566358 2 18195807366745737943
238 59 17757505800197947789
2748010 2 18194402418513412166
3004659 81 18260834766153458870
335352 9 18410575071778177470
34934 24 18410288086548634995
350125 39 18409732833229680461
3680242 22 18263362503918477938
5104073 3 18338797934809711553
59755656 215 18339929212712453742
6138700 20 18337956675919841982
7832392 63 18340200920384685742
8809292 202 18334015029195957538
9709674 26 18413113865612682711
9981440 41 17327175958327622352

> <PUBCHEM_SHAPE_MULTIPOLES>
419.31
8.24
2.89
0.59
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
975.588

> <PUBCHEM_SHAPE_VOLUME>
214.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$