162368
  -OEChem-10101915123D

 45 44  0     0  0  0  0  0  0999 V2000
    0.5739    1.4118    1.2741 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    1.9236   -0.3869 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -0.9897    1.5555 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    0.6577    1.6504 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497    1.2977   -1.1826 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613   -0.1334   -1.8757 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903   -1.5298   -1.0340 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467   -1.6611    0.4759 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952   -1.8424    0.0869 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5796   -1.2740   -1.2936 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132    0.8725   -1.8370 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260   -0.6877   -1.9034 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838   -1.6362    1.2975 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9673   -0.1377    1.9838 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464    1.7527   -1.3729 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427    1.9877    0.3472 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4088    0.7719    1.9088 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577    1.7800    0.5336 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861   -0.2448    1.5185 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7626    1.3803    1.0536 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    1.6566   -0.3303 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886    0.5247   -1.5916 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594   -0.6309    0.8377 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5990   -0.6324   -1.3387 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0794   -1.8345   -0.3506 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7255   -2.1091   -0.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    0.8870    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274   -0.0720    0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170    0.3014   -0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537   -0.7831   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239   -0.8169   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303    0.1161   -1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349   -0.5060    0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188    1.0597   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7461    0.6178    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868    0.4183    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    0.5178   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8755   -0.5553   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336   -0.6567   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9483   -1.2014    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616   -0.0458   -1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2877   -1.3770   -0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4911   -1.7537    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6167   -0.4397    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3905   -2.4914    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 37  1  0  0  0  0
 23 39  1  0  0  0  0
 24 39  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 38 42  1  0  0  0  0
 40 43  1  0  0  0  0
 40 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
162368

> <PUBCHEM_CONFORMER_RMSD>
2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.34
10 -0.34
11 -0.34
12 -0.34
13 -0.34
14 -0.34
15 -0.34
16 -0.34
17 -0.34
18 -0.34
19 -0.34
2 -0.34
20 -0.34
21 -0.34
22 -0.34
23 -0.34
24 -0.34
25 -0.34
26 -0.68
27 0.68
28 0.68
29 0.68
3 -0.34
30 0.68
31 0.68
32 0.68
33 0.68
34 0.68
35 0.68
36 0.68
37 0.68
39 1.02
4 -0.34
40 0.28
45 0.4
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 26 acceptor
1 26 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
00027A4000000001

> <PUBCHEM_MMFF94_ENERGY>
39.7508

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11456790 92 13470416547581593526
11578080 2 16485265465633321978
12166972 35 18341335564808370745
12236239 1 18413111653820179857
12516196 113 18341895194651442665
12596602 18 18187365424185039617
12616971 3 16988835086162355548
12788726 201 18129377094715281400
13224815 77 18334011675121859296
13533116 47 17749388114524687058
13782708 43 18334295370723633075
14856354 85 18261681445276841591
14955137 171 18410017671070675961
15183329 4 15339120130401937345
15788980 27 18272366468893948540
17349148 13 18201720647675477472
18608769 82 18130506435587292391
21033648 29 18337377279951186088
21267235 1 18273501173383430143
23522609 53 18193586460944075029
23559900 14 17131822188477488170
23569943 247 17899693466775881282
296302 2 18272642454844387009
34797466 226 18340773731941715068
3633792 109 16153417364755849407
4325135 7 17894631461454246391
4340502 62 14836411332291904436
542803 24 18187085040050647244
59755656 215 16443062807265080507
9996256 80 18410011044199797927

> <PUBCHEM_SHAPE_MULTIPOLES>
635.47
15.89
1.74
1.57
5.01
0.03
0.01
-3.68
0.01
0.7
0.03
-0.27
0.08
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1396.11

> <PUBCHEM_SHAPE_VOLUME>
333.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$