68131707
  -OEChem-05062403073D

 31 32  0     0  0  0  0  0  0999 V2000
   -1.7121    2.2705    0.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684   -2.3576    0.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6368    0.7102   -1.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7727    0.9821   -0.0515 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0895    2.3890   -0.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031    1.4848   -0.1755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1278   -0.8173   -0.3266 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417    1.2188   -0.1076 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2294   -0.0603    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7299   -0.3420    1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1176   -0.4450   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659   -0.7029   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877    1.3320    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9538   -1.1898    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    0.3677   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454   -2.0127   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5705    0.4759   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    0.1289   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2183   -2.2515   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1118   -1.1808   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255   -0.0517    2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   -1.2767    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244    0.4443    1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894    0.4738   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819   -1.2457   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9581    2.4312   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6963   -1.5692   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    1.3799   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591   -2.8550   -0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912   -3.2714   -0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743   -1.4049   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3 17  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 26  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 27  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
68131707

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
27
21
44
54
40
48
12
43
50
53
51
11
24
6
46
55
20
49
29
4
5
23
25
10
32
3
22
45
35
39
28
17
37
30
18
41
31
52
26
19
14
38
33
36
8
9
34
16
42
7
13
2
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
11 0.14
12 -0.14
13 0.57
14 0.57
15 -0.15
16 -0.15
17 0.69
18 0.13
19 -0.15
2 -0.57
20 -0.15
26 0.37
27 0.37
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.52
5 -0.52
6 -0.49
7 -0.49
8 0.91
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
1 7 donor
1 9 anion
6 12 15 16 18 19 20 rings
6 6 7 9 13 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
10

> <PUBCHEM_CONFORMER_ID>
040F9B7B00000001

> <PUBCHEM_MMFF94_ENERGY>
52.4435

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.945

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18186521007939475751
10366900 7 17918272056161585219
10498660 4 18411706516815067288
11128504 68 15410895197544236032
11370993 70 18409448072392011275
12107183 9 17619069434791745490
12403260 363 18197492926729832426
12596602 18 14346086342710771932
12788726 201 16987731099589958825
128620 24 16200428039908111070
13533116 47 18341890736618086911
14528608 73 18413389851995176876
15196674 1 18411421687220803251
15375358 24 18187086165253178554
17492 89 18410299094434523842
17834072 33 18413387626959693206
17959699 21 18333729087754069205
18222031 100 14979950376501593699
18335252 98 18335425699253493243
200 152 17988639675479803859
20157964 124 18409163281958420095
20300324 65 18201998803291113441
20645477 56 18187085053172854527
20645477 70 18270683069563935486
20871999 31 18340196488717135607
212916 134 16081085965903851081
21709351 56 18410294752801829686
23402539 116 18261387888150698238
23402655 69 18342458131878198086
23559900 14 18412544288946417978
29717793 49 17774725255736954606
300161 21 18334852822796830542
351380 180 18408603665026448192
3545911 37 18408327691538593446
4028521 119 18187081711693573069
4214541 1 18410295770186955874
474 4 17967821573896062972
5104073 3 18334863787779805379
5283173 99 18261948549308927445
58051976 378 18343587339147170542
59755656 215 18410578362609537902
67856867 119 18411129221903012298
9709674 26 18198913517349581519
9971528 1 17749394732931925646

> <PUBCHEM_SHAPE_MULTIPOLES>
367.3
11.59
2.3
0.84
0.83
0.03
0.06
3.45
-2.51
1.2
0.09
-0.67
0.02
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
783.096

> <PUBCHEM_SHAPE_VOLUME>
200.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$