3034428
  -OEChem-12282222003D

 33 35  0     0  0  0  0  0  0999 V2000
    0.5219    0.5127   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527   -0.8978   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795    1.1387   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521    0.3831   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -1.0065   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6431   -1.6439   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681    1.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255    0.6327    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945   -0.7778   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046   -1.5246   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985    2.6348    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    1.0606   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238   -1.8400    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1158    1.3788    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522   -1.4038   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566    0.7415    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -0.6481    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944   -2.7316   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6446    2.3477   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8584   -2.6134   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087    3.0470    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133    3.0349    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    3.0468   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.6749    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1424    0.3820   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981    1.6837   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7211   -1.6529   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7217   -1.6477    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881   -2.9105    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0867    2.4666    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292   -2.4892   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2690    1.3305    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3905   -1.1450    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3034428

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
10 -0.15
11 0.14
12 0.14
13 0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.15
19 0.15
20 0.15
3 -0.14
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.14
5 -0.14
6 -0.15
7 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 1 2 3 4 5 6 rings
6 1 2 7 8 9 10 rings
6 8 9 14 15 16 17 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>
1

> <PUBCHEM_CONFORMER_ID>
002E4D3C00000001

> <PUBCHEM_MMFF94_ENERGY>
61.1406

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.274

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18343012281670580647
10411042 1 15672667600833028815
10608611 8 18409445899449425589
10616163 171 18268713990077566039
10967382 1 18410856594194817188
1100329 8 16823895937966588563
11132069 177 18410568474745340275
11471102 20 18410570682348032878
11806522 49 18409165545258589215
12032990 46 18410578353159772815
12236239 1 17989768887228333917
12251169 10 18411135861378924717
12403259 226 18408879629444287925
13140716 1 18411425003273185713
13221675 6 18410009940097563307
13380535 76 18409449219137372555
14144814 61 18411419501135184201
14790565 3 18120381110264098300
14866123 147 17190107020482295818
15196674 1 18410855451564639943
15219456 202 18410011039519396887
15442244 35 18339644438620175408
15536298 74 18341894091092591890
16945 1 18266459991350914086
17492 89 18339923813416829543
17802600 8 18408880728918570149
17804303 29 18409453552933239751
18186145 218 17822005406766713767
18522853 276 18341892982790563136
200 152 18131625695426572879
20510252 161 18272090474480299609
20645477 70 18341331115185173038
21267235 1 18411146800655781579
21501502 16 18410575106222324527
221490 88 18336272335147290162
2255824 54 18113339725918803778
22854114 111 18409730681207822412
2334 1 18338517546549422605
23366157 5 18041277772584165364
23402539 116 18199740367146405063
23402655 69 18341609304849181005
23463225 33 18409729560226606957
23559900 14 18413385423978775040
2748010 2 18410011069584155085
335352 9 18266459806646137333
34934 24 18341325686820764062
350125 39 18410859850197122793
3545911 37 18411139159908624216
4214541 1 18410573955419262273
474 4 17604716710624295580
5104073 3 18410856546807694643
69090 78 18341890805569418975
7364860 26 18341612659260940928
77779 3 18410294709387945579
8809292 202 18261117361209356979
9709674 26 18337394940930469035
9981440 41 17688866866731026352

> <PUBCHEM_SHAPE_MULTIPOLES>
349.85
8.26
2.23
0.62
2.01
0.41
0
-0.56
0
-1.24
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
782.864

> <PUBCHEM_SHAPE_VOLUME>
175.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$