9568055
  -OEChem-10091911153D

 24 25  0     0  0  0  0  0  0999 V2000
    1.9469   -0.5376    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0792    1.7887   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943    0.0492   -0.0008 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2315   -1.8128    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -0.0492    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8153   -0.4394   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431    0.6125   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2769   -0.5470   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7027   -1.4828   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040   -1.7480    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532    0.5864    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664    0.3700    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078   -0.1624    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966    1.6416    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927    0.1925    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081    1.5382    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2459   -1.9089    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -1.9015   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5342   -2.2952   -0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5272   -2.2857    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8170   -0.2749   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183   -1.2650   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060    2.5463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    2.3486    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 16 24  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
9568055

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.28
10 0.3
11 0.69
12 0.05
13 0.47
14 -0.15
15 0.22
16 -0.15
2 -0.57
21 0.37
22 0.06
23 0.15
24 0.15
3 -0.52
4 -0.52
5 -0.3
6 -0.73
7 -0.51
8 0.96
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 6 donor
1 7 acceptor
5 1 12 14 15 16 rings
5 5 6 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0091FF3700000001

> <PUBCHEM_MMFF94_ENERGY>
37.7824

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.767

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17385441025313874285
11405975 8 18413673521689827769
12107183 9 17906453221012074529
124424 183 18060135440556244417
12916754 54 18338237184591779377
13167823 11 18409728482264019459
13675066 3 18060413629645369424
13690532 89 18411419509788506666
14251731 8 18410856538186123733
14252887 29 17775293746662313806
15196674 1 18410574010926562149
15442244 35 18410576184233144721
15477762 27 18409168822909265388
17834072 33 18337113457722260220
18186145 218 17749380499083174129
1986462 14 18335421279283226541
200 152 18202844366002431067
20279233 1 16056603170473767173
20281475 54 18334010575636481916
20645477 56 18335421219560262501
20645477 70 18411702093135993590
21065198 57 18411980295184029297
21267235 1 18409738382495835715
221490 88 18191311674190166818
22485316 2 18410009927455235066
2306618 200 18130515171708645097
23402539 116 18410288103549058844
23402655 69 18408323280749845652
23559900 14 18340198687038673817
26918003 58 18201718452925798049
3004659 81 18187367580860197046
42 15 18411702101282524063
4214541 1 18410856555735439749
4463277 17 18411982464780843220
5104073 3 18412263960435767265
559249 180 18337386041842510883
633830 44 17313104176354287417
77779 3 18409731789509935805
9709674 26 18263930002258381819

> <PUBCHEM_SHAPE_MULTIPOLES>
285.87
11.14
1.73
0.57
0.99
0.03
0
2.55
0
-0.39
0
-0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
609.491

> <PUBCHEM_SHAPE_VOLUME>
160.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$