71373791
  -OEChem-04202401453D

 30 32  0     0  0  0  0  0  0999 V2000
   -2.4652    2.2924   -0.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6564    1.7248    0.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819   -0.2497    1.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6676   -0.3039   -1.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400   -0.4211   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984    0.6170   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604    0.4073   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907   -0.0488    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180   -1.7871   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274    1.8864   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468    0.2926   -1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    0.3242    1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0981   -1.0232    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4812    1.3812    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227   -2.7569   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218    0.0113   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    0.0947   -1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    0.1261    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7607   -2.3752    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620   -0.1920   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3836   -2.1218   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918    2.7630   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195    0.3547   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338    0.4109    2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1494   -0.7484    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587   -3.8105   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    0.0081   -2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369    0.0674    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5413   -3.1302    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4532   -0.3869    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 20  1  0  0  0  0
  3 30  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 12 18  2  0  0  0  0
 12 24  1  0  0  0  0
 13 19  1  0  0  0  0
 13 25  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71373791

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.23
10 -0.07
11 -0.15
12 -0.15
13 -0.15
14 0.63
15 -0.15
16 0.09
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.63
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.5
4 -0.57
5 0.03
6 -0.06
7 0.03
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 20 anion
6 1 5 6 8 10 14 rings
6 5 8 9 13 15 19 rings
6 7 11 12 16 17 18 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>
1

> <PUBCHEM_CONFORMER_ID>
044113DF00000001

> <PUBCHEM_MMFF94_ENERGY>
71.1135

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.606

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18270099268123976226
10366900 7 17774996852030421289
10369192 42 17554591165832632112
10411042 1 18122344846868932995
10616163 171 18409731772203972770
11045977 3 18131064948591226304
11046707 91 18335136531108997427
11315181 36 18187363259732271948
11796584 16 18342179917378166926
12107183 9 17829883231818158826
12236239 1 17676207961357408500
12500047 106 18412822460781820623
12507560 40 18130780226566479416
12553582 1 18263356057357513971
12616971 3 17095239207807634282
13140716 1 18339930436872883633
13167823 11 18259984873218126146
13288520 33 18411421730191724678
13583140 156 17917416628205748546
13675066 3 17846214479957556374
13760787 19 18333732390668121034
13760787 5 16226047786902674450
13862211 1 18338799048235576967
14386348 63 17775853414775339734
15042514 8 18336553793719435707
15099037 37 18343302595304604991
15375358 24 17775003475159843268
16752209 62 18335690676991515107
16945 1 18410576236510925255
17349148 13 16732693957368199632
17804303 29 18341612654818079313
1813 80 16805889481511331982
200 152 16732699458677928100
20279233 1 17847065475586336140
20600515 1 18343030960151619853
20681677 155 18334296448348558529
21033648 29 17274810351328127378
21065201 7 18412540994827671866
21267235 1 18335429014514435051
21728266 224 18336254708801999898
2297311 6 18342186582686738758
23175994 123 17132117948167512744
23366157 5 17898854822607809508
23402539 116 18410569582825959773
23557571 272 18272377481100340204
23559900 14 18272095942353319678
2838139 119 14835853816305498227
312423 11 17969797447445772749
335352 9 18410292549905677879
34797466 226 18058465342971809116
4214541 1 18410856564182832628
474 4 17024602315889943708
5104073 3 18340487862955076328
559249 180 18261106344481073026
573450 72 18333445448108345802
59755656 215 18411416203096829383
602551 16 18412261761744911234
67856867 119 18116436028268049052
77492 1 17676205783951323301
7970288 3 18121500425611867427
9709674 26 18272095967601234838

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
10.54
2.17
1.01
10.38
0.47
-0.01
1.6
-0.15
-3.95
0
1.21
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
865.84

> <PUBCHEM_SHAPE_VOLUME>
205.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$