71818
  -OEChem-06191305443D

 33 34  0     0  0  0  0  0  0999 V2000
    4.1153   -1.0869    0.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322   -0.5285   -2.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8190    0.6087    0.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4773   -0.6374    1.8630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8562    0.4819   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146   -0.6750   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205    0.3585   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -0.6280   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3767   -0.7038    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029   -0.9182    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095   -1.9355   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738    1.7586   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512   -2.0569   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621    1.5154    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6420    0.0701   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256    2.8972   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672    2.7759    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6621   -0.0331    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068   -1.2629    1.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069   -1.7646    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536   -0.3178    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365   -2.8319   -0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701    1.8984   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   -3.0428   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140    1.4601    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032    1.1272   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0860   -0.3315   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634    3.8791   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521    3.6629    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4931   -1.3062    1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791   -2.2033    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246   -0.4269    2.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4780    0.5308    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  2  0  0  0  0
  3 18  1  0  0  0  0
  3 33  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71818

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.06
16 -0.15
17 -0.15
18 0.66
19 0.28
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
28 0.15
29 0.15
3 -0.65
33 0.5
4 -0.57
6 0.09
8 0.42
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 18 anion
6 5 6 7 10 11 13 rings
6 5 7 12 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001188A00000001

> <PUBCHEM_MMFF94_ENERGY>
65.1263

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.606

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18264763436599311896
10465860 228 18270685379965865365
10498660 4 14476417963274635299
10688039 33 18040997293670985957
11086676 242 18342171142384908472
11640471 11 17632023060467207425
11796584 16 16588574293345915682
12236239 1 17632570548596606551
12403259 118 18130788958656692923
12553582 1 18339349782932470774
12633257 1 18335138700352669651
12644460 14 18335420218410662096
12824470 246 16879898648500764186
13140716 1 18267009721727671618
14022347 108 18338245860415700614
14178342 30 17692234658046008104
14790565 3 17904207271261526476
14955137 171 18342746195682919950
15042514 8 17906166253494845714
15238133 3 18336558105159777693
15475509 35 17240475901332070723
15475509 8 17844835658201658420
15527383 91 18335421261602262229
1601671 61 18272378559553863150
16945 1 18340470211077274198
17980427 23 17273956090997064776
18785283 64 18189058749242983340
20157964 124 18413952781206971605
20715895 44 17770234752288342065
20739085 24 18409452496593259700
21041028 32 18410570643915340948
21503847 285 18201167601948029511
21637258 2 15864058859050177474
21665062 11 18339647848735018305
22182313 1 17912635818462098750
23184049 59 18413669118973594791
2334 1 17977927310111420662
235170 7 11743563129287347577
23558518 356 17616813675155317550
25147074 1 18128241488245243902
2748010 2 17839164231085769502
2838139 119 14188991428685646706
3286 77 18113622296048864955
33382 64 16226605170283374178
3472631 163 15123785168017273851
474 4 18270116945608043885
5104073 3 18337678615547276739
602551 16 16298390205596198083
7615 1 17773297136029239597
960060 61 7853298545700558651

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
8.87
2.57
1.3
11.5
1.69
-0.1
-1.21
-5.14
-2.88
0.05
0.61
-0.47
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
788.41

> <PUBCHEM_SHAPE_VOLUME>
203.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$