573683
  -OEChem-08092309373D

 28 28  0     0  0  0  0  0  0999 V2000
   -2.8240    2.3070    0.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270   -2.2966    0.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394    0.0172    0.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098    0.0355   -1.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274    0.0041    0.3467 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088   -0.0405    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -0.0293    0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784   -0.0007    1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543   -0.0383   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796   -0.0127    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107    1.1350   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1103   -1.1211   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3226    0.6789   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3224   -0.6546   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674    0.0162   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590   -0.9362   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455    0.8182   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.9008    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227    0.8603    1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244    0.8999    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534   -0.8777    1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092   -0.9302   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    0.8299   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    0.8790    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622   -0.9051    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0669    1.3331   -1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666   -1.3032   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0152    0.0354   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
573683

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
2
8
38
27
23
34
31
36
24
16
18
22
6
19
11
4
9
17
35
25
33
37
30
3
5
20
14
32
15
7
21
26
10
12
28
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.06
11 0.62
12 0.62
13 -0.14
14 -0.14
15 0.66
2 -0.57
26 0.15
27 0.15
28 0.5
3 -0.65
4 -0.57
5 -0.42
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 15 anion
4 6 7 9 10 hydrophobe
5 5 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0008C0F300000001

> <PUBCHEM_MMFF94_ENERGY>
7.8278

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 15647057092001980330
10680689 15 18410299120171665914
14123238 8 13686297985278536442
14251718 22 18131348631349646072
14573314 32 18343586209665600574
15242439 84 18202842158304851504
17834072 33 18114464547825681076
17834076 25 17022901250772813482
17870717 6 18201165398714384815
1813 80 14404914630001861800
19489759 90 18410853252894844904
200 152 15985385581538674923
20300324 65 18408040714941132017
20325693 3 18411700985129155707
20432913 95 15410901760159247126
20645477 56 18411137992252721193
20645477 70 16630533895557064374
20871999 31 18271237245136300817
2297311 6 18342462560295194917
23402539 116 18113332020842335950
23402655 69 17967527948161440228
23466295 7 16627969992996503559
23557571 272 18131356280059185480
23559900 14 18271513299273499097
23596394 208 17988650636442370934
300161 21 17894622661076670218
351380 3 13398630546142811148
4214541 1 18410854352232509728
542803 24 17385724694823551318

> <PUBCHEM_SHAPE_MULTIPOLES>
280.23
12.98
1.39
0.97
17.61
0.01
-0.12
0.15
-3.24
-2.4
0.03
0.49
0.01
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
565.434

> <PUBCHEM_SHAPE_VOLUME>
164.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
