5463814
  -OEChem-10101916013D

 26 26  0     0  0  0  0  0  0999 V2000
   -0.4492    2.5031   -0.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100    0.7031    0.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453    1.7931    0.1030 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8887    3.2295   -0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276   -3.6815    0.0178 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6886   -2.9325    0.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685    0.3833   -0.1915 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208    2.0534    0.0338 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4514   -2.7356    0.0498 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8774    0.1534   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194    1.2212   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280   -0.6753   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -1.1576   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907    0.9780   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684   -1.4009    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -0.3330    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6300   -0.1019   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998    1.3377   -0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1688   -1.2658    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530   -1.3338   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929   -1.9956   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -0.5260    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3698   -0.9072   -0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7448    0.5131   -1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415    2.5193   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241    1.4774    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 25  1  0  0  0  0
  2 17  1  0  0  0  0
  2 26  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
M  CHG  4   3  -1   5  -1   8   1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
5463814

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
3
6
4
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.53
10 0.1
11 0.08
12 0.37
13 -0.15
14 0.13
15 0.13
16 -0.15
17 0.28
18 0.4
2 -0.68
21 0.15
22 0.15
25 0.45
26 0.4
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 -0.87
8 0.91
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 cation
1 7 donor
6 10 11 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00535F0600000001

> <PUBCHEM_MMFF94_ENERGY>
62.0331

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.067

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18050567335383879975
10465860 228 18412832382546839969
10693767 8 18130785655220876774
10967382 1 18410571794939812734
10980938 120 18410007758575943381
11471102 20 18410288125377349205
12346645 6 18410290328510819165
12553582 1 18123184606905451487
12644460 14 18407763620635722491
13140716 1 18265888228203794514
13380535 76 18262795310431846651
14790565 3 18265342878795191860
15442244 35 18196937661032202753
15906896 17 17623006115662848366
16945 1 18410567353806374758
193761 8 18194397788755360652
19591789 44 18193840581104557862
201361 129 18342463659838789673
20645476 183 17609225893783004132
20645477 70 18262504936810419487
20871998 22 17982734069399023111
21524375 3 18044647839641211201
221490 88 18263646160902098205
2255824 54 18412829062289369223
2334 1 18050002491597099414
23419403 2 17752178648854709198
23530152 11 18266458900234263126
23598291 2 18059562599493659639
25 1 18337106881800223885
257057 1 17904756678965908354
2748010 2 18192443084798642766
3060560 45 18337952393415091364
3071541 12 18411421713080394743
3071541 250 18267590104478424942
3071541 37 18335144206347287980
3091708 16 9257429950828361795
33824 294 18409165541253843707
458136 41 18335995262691347437
58807428 26 18267003120299205920
633830 44 18200600331527047421
7364860 26 18411135809860572086
81228 2 17186698542830647088
81539 233 18261669367559305543
8272917 22 18412267225053847679
84936 182 18130505335716819449

> <PUBCHEM_SHAPE_MULTIPOLES>
299.69
6.26
3.7
0.61
9.06
1.7
0.01
-1.57
0.49
-4.15
0.08
0.24
-0.02
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.669

> <PUBCHEM_SHAPE_VOLUME>
169.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$