64802
  -OEChem-05102418513D

 30 31  0     0  0  0  0  0  0999 V2000
   -1.2420    2.2297   -0.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    1.1873   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257    0.2453    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326    0.4273   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266    0.9819   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671    0.2226    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315    0.1144    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118    0.0526   -1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327   -1.1717    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6920    0.8898   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4359   -0.5890    1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -0.6509   -1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284   -0.9717    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231   -1.8988    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8823    0.1627   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480   -1.2316    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845    1.8295   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986    1.8741    0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703   -0.3648    0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653   -0.4152   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771    0.4063    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421    0.2960   -2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -1.7335    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460    1.9752   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9123   -0.8393    2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774   -0.9493   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661   -1.5197    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969   -2.9846    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8362    0.6820   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7749   -1.7977    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  2  0  0  0  0
  8 22  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64802

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
14
23
22
35
13
2
21
41
12
5
7
31
10
38
26
6
42
18
40
9
27
11
4
29
32
3
8
37
24
39
25
30
36
20
16
19
17
15
34
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 0.14
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 0.06
30 0.15
4 -0.14
5 0.42
6 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 4 7 8 11 12 13 rings
6 6 9 10 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000FD2200000001

> <PUBCHEM_MMFF94_ENERGY>
42.3467

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 13902188197220210618
11046707 91 18408040719293985161
11128504 68 17167586007336150942
11458722 379 18333733520097177723
11543360 7 15574997316199735307
12236239 1 17748828501164456356
12555020 224 18337380626537694895
12596602 18 14117795829930316399
13167823 11 18113617893343448154
13288520 33 18410857650603706845
13533116 47 15626235588804277895
13675066 3 17632574954800359853
13760787 5 17167866361126073485
13862211 1 18339358669504714039
1420 369 18411419531100020739
14251731 8 18408039594044156805
14252887 29 16917074334942061660
14386348 63 18060703879335315470
14576447 43 17894349965292771786
15880784 105 16558745745606953759
17804303 29 18412826910737373297
17834072 33 18186805794552438092
17834072 8 18260822701189027629
17844677 252 18341617018220535288
18186145 218 13334733535500416085
18915474 69 17968099754501014806
19141452 34 17846497071510051087
193927 3 18338245950134883243
200 152 17022902333020370900
20279233 1 17704355471934319310
20281475 54 18335702719562796392
20374829 77 18410572894577950103
20403669 9 18341896302884932287
20432913 95 16845576413180485551
20645477 70 18335986445365913036
21065201 7 18270116799711135192
21267235 1 18336272314342360131
221357 26 14273448180441652503
2215653 11 18201999898280830085
22289505 5 13262391168441608694
22646028 1 18113335306170498930
22646028 28 18333448750848512562
22854114 59 16343704335035048276
2297311 6 18343311344390565028
23402539 116 18271800216712160901
23402655 69 14201398279074805230
23403322 49 18410857672432127071
23557571 272 18058458616282993988
23559900 14 18412259571000600744
239999 70 18272371984428457054
26918003 58 17561362872419438810
2916195 48 11025806426478226814
3004659 81 18187086161168915614
3060560 45 15068623782238250402
314173 85 18273500074014513113
351380 3 18114181938571682347
42 15 17775287161833760108
4214541 1 18410573963967122277
465052 167 18338805605727257743
4921388 177 15357990005082321107
5104073 3 18341618174088568657
5281201 14 13984657019416702486
542803 24 14490190496856881927
559249 180 18260822653654483643
573450 72 18261106344523050289
5924683 9 16773222020382191247
67856867 119 18188491410281748892
8863177 126 17752501012426662099
960060 61 17240485818801881486
9709674 26 18192995056842042411

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
12.23
1.58
0.98
0.9
0.08
0
-4.75
0.04
-1.36
0
1.42
-0.1
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
687.711

> <PUBCHEM_SHAPE_VOLUME>
179.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$