779998
  -OEChem-05102415513D

 34 36  0     0  0  0  0  0  0999 V2000
   -1.9630   -1.6847    0.0004 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609   -0.6529   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -2.5249    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516   -2.8873    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038   -0.2951   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    1.4885    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818    0.4494   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273    0.1099   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677    1.0796   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124   -0.7781    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -1.2179   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403    1.9713   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2851    0.1136    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3584    0.6083    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3595    0.6072   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1953    2.4426    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263   -1.7633   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167    0.9256    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7177    0.9246   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3963    1.0838    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422    0.5502   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    0.5515    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625    1.4934   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197   -1.8455    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439    3.0403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001   -0.2747    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408    0.4871    2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8428    0.4851   -2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663    2.0143   -0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9394    3.3672   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    2.6920    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2452    1.0493    2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2472    1.0476   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4540    1.3307    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4 17  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
779998

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.29
10 -0.15
11 0.43
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.14
17 0.53
18 -0.15
19 -0.15
2 -0.28
20 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.34
32 0.15
33 0.15
34 0.15
4 -0.34
5 0.05
6 -0.14
7 -0.14
8 0.37
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
5 2 3 4 11 17 rings
6 5 6 9 10 12 13 rings
6 7 14 15 18 19 20 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>
000BE6DE00000001

> <PUBCHEM_MMFF94_ENERGY>
39.5018

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17894352206485166960
10411042 1 17762338016543501570
11796584 16 13110957604858268965
12236239 1 17846778473540583797
12390115 104 18340218495322360670
12403259 118 17677056870222744231
12523318 42 16733278927787610289
12730499 353 18335709308016560163
13103583 49 13334739011936938471
13402501 40 18259982665220256053
13631057 29 18199178672336823439
13955234 65 18190180083447253034
14123256 34 9079124379419633896
14257110 125 18411983584854437541
14528608 73 18272928323952410773
14774955 27 18410572877340162599
14848178 96 18342171215146457032
14931854 50 17988647380224586257
15183329 4 14692578693219276401
15188451 53 14779556733561748801
15196674 1 18410574032791925158
15475509 35 16009581362212374010
15519825 34 15937261164920050073
16079462 125 17603860054175677653
17834072 32 18411138077798463662
17870717 6 13901904506293569837
20281389 69 18187362133928737356
20567600 254 18040147410084885419
21033648 144 18335695048972810911
21033648 29 18267861864745436664
21033650 10 15267077916826818563
21236236 1 18339079406161997119
21315764 119 15410626843555763285
21401589 2 18261115213873259555
21421861 104 17822834439472742690
23198884 109 16845576413634127005
23402655 69 18130786793639890726
23845131 108 18187364341848688747
270888 7 18410854408320447980
2748736 6 18341042012631576200
2767999 5 18342450448018227344
2838139 119 18410849945427239661
2916195 48 18113336393208701025
293599 30 18410013273445722780
335352 9 18411702076589133846
3472631 163 18272372005112003268
4325135 7 18413386562752101463
474 4 18411981343092830507
5104073 3 18188765167265155850
5283384 27 18040423396336232453
543368 44 18202844357987762769
59682541 35 18188783850826392203
59682541 52 17203059486764372628
6327066 14 18337950194455243172
77188 2 17617094707693393962
7970288 3 8935005853943556216

> <PUBCHEM_SHAPE_MULTIPOLES>
399.61
16.7
2.52
0.91
6.16
1.08
0
-13.05
0
-2.66
0
1.52
-0.24
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
853.249

> <PUBCHEM_SHAPE_VOLUME>
223.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$