16775827
  -OEChem-04262409543D

 45 46  0     0  0  0  0  0  0999 V2000
   -4.8724    1.3314   -0.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3371   -1.3374   -0.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113    1.9835    0.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286   -2.9962   -1.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926   -2.8058   -0.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8136    2.0180    0.4695 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2232   -0.0970    0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891   -0.1424   -0.0243 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4210    0.8505    0.2300 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5016    0.2301    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8485    0.5240   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851    0.0898    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819   -0.8153   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584    1.0466   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566    0.7750    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7349   -1.1092    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950   -0.9483   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252   -1.6318    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457    1.3797    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656   -0.6965   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262    0.5934    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162    1.6314    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651    2.7171   -0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8985   -1.8742    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462   -2.3073   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1547    3.2921   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4018   -1.7011    0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470    2.0765   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535   -1.7739    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -1.0955   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923   -2.6767    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118    2.2380    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720   -1.5112   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    2.6482    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    2.8793    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504    3.2371   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6474   -2.9385    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5007   -1.3636    1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1107    4.3587   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6891    2.7726    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7444    3.1579   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8672   -2.1135    1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8247   -2.2011    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6651   -0.6411    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194   -3.9093   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  2  0  0  0  0
  4 25  1  0  0  0  0
  4 45  1  0  0  0  0
  5 25  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 17  2  0  0  0  0
 12 19  1  0  0  0  0
 13 18  1  0  0  0  0
 14 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 25  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
 23 26  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 27  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
16775827

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
9
7
3
6
8
5
10
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 0.09
11 0.08
12 0.12
13 0.08
14 -0.15
15 0.54
16 -0.15
17 0.09
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.13
22 -0.15
23 0.28
24 0.28
25 0.63
28 0.15
29 0.15
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.65
45 0.5
5 -0.57
6 -0.52
7 -0.52
8 -0.55
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
1 8 donor
3 4 5 25 anion
6 10 11 13 14 16 18 rings
6 12 17 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00FFFA9300000002

> <PUBCHEM_MMFF94_ENERGY>
100.6975

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.044

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18264481957886686656
10050765 1 18336826373587040611
10835480 77 18411694357451779924
10906281 52 17968110715616614188
11315181 36 17749388200265653461
11719270 70 18271517629581883662
12730499 353 18343303687017751106
12788726 201 17131269039275855497
13073987 5 18259982656788271715
13402501 40 18409167753077702722
13583140 156 18131061658662205717
14617045 38 18341900730933144703
15196674 1 18410573946618461095
15537594 2 17775565359713852007
17844677 252 18336271223146613565
18608769 82 18337674238875842523
18681886 176 18339074995546965584
21033648 144 18263073324187364677
21033648 29 18201704180818545817
21130935 74 18261386733427092418
21236236 1 18409166606991237073
21267235 1 18336833077481941170
21279426 13 18339644413251246503
21315763 129 18335137626373423076
21521721 280 17916586587274065704
21623969 137 18411987991602153418
22224240 67 18200591527160361058
23559900 14 18341323435989440984
23569914 152 16551163234302158828
3004659 81 18263081024910627942
3178227 256 18201440337325806120
34797466 226 18058742419696234756
34934 24 18411693258150654942
3545911 37 18412826914736824562
4073 2 18333453127367498347
4098825 35 18410857642383122209
4214541 1 18409164407361534485
5104073 3 18335419020030351955
5283173 99 18336541625518339041
59755656 215 18412545388916819382
9709674 26 18409452479091643531
9995097 60 18412545384326381161

> <PUBCHEM_SHAPE_MULTIPOLES>
504.6
18.8
3.18
0.79
1
0.33
-0.01
2.7
2.02
-2.98
-0.35
-0.36
-0.17
2.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1073.699

> <PUBCHEM_SHAPE_VOLUME>
280.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$