140079421
  -OEChem-12272223473D

 32 32  0     1  0  0  0  0  0999 V2000
    2.5566    2.9475   -0.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   -1.6458   -1.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -2.5274    0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980   -0.9577    0.9061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568   -1.2898    1.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    0.1318   -0.4030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166   -0.0578   -1.6350 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -0.5263   -0.6029 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7144    0.6067   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810    1.6559    0.3120 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5901    1.5149    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905   -0.4738   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123    0.4001   -0.5911 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9003   -1.4602    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850    0.2801    0.8244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5586    1.4020    1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809   -1.0910   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078    0.3077   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339    1.0137   -1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988    1.4425    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150    1.7224    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717    2.1860   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654    1.4425   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    0.2462    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    2.9429    0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137    0.1335   -2.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7874    0.4697   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4264    1.3988    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466    1.2688    2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0710    2.3797    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929   -3.1507    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323   -1.0438    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
140079421

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
13
59
26
50
47
27
15
55
33
20
41
35
6
52
57
4
45
36
17
53
51
32
49
56
54
29
24
37
16
7
9
25
39
21
5
30
3
46
12
58
22
14
23
31
19
42
38
11
34
43
48
28
44
18
8
10
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.28
11 0.3
12 0.57
13 0.33
14 0.66
15 0.28
2 -0.57
25 0.4
26 0.36
27 0.36
3 -0.65
31 0.5
32 0.4
4 -0.68
5 -0.57
6 -0.66
7 -0.99
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 7 cation
1 7 donor
3 3 5 14 anion
5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0859713D00000001

> <PUBCHEM_MMFF94_ENERGY>
34.6123

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.884

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 16954264173063678401
107287 299 17967820474120613132
10980938 120 18410577296692757048
11086676 242 18196095447603890520
12202030 40 16660637423659705467
12251169 10 18339369561055993011
12491281 212 17986119719209205372
12932764 1 18113622261652170983
13172582 1 18200871760363852967
15775835 57 18130517413117324025
16945 1 18410851075351798116
17357990 137 17988369173759393187
17841504 4 18335143038031858843
18186145 218 18267025144955303244
19049666 15 17604979330662837205
201361 129 18339652221201350432
20279233 1 17313097553794122967
20339313 130 18199478657925903054
20539784 86 18260838089450395392
20645477 70 18334842906012919111
20715346 28 17748821912885006727
21041028 32 18120943802212805512
21524375 3 18053376892951899932
21730867 7 18041000652208173834
23236772 104 17983575492257128741
23419403 2 14210324032822858866
23557571 272 13901608784604396365
25 1 18336557122113543740
2748010 2 17676198053078873031
31174 14 18333741212557366169
4175511 71 18197220248046376636
6049 1 17603587378980340381
7364860 26 18411971469226553270
74978 22 18341326730197325295
7615 1 17988911272021327357
81228 2 17183038273428483416
88987 49 16343693340182670717

> <PUBCHEM_SHAPE_MULTIPOLES>
289.96
5.45
2.33
1.26
3.4
0.55
-0.04
0.74
-0.95
-2.18
-0.34
0.68
-0.3
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
587.765

> <PUBCHEM_SHAPE_VOLUME>
169.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$