11936
  -OEChem-10051903473D

 27 29  0     0  0  0  0  0  0999 V2000
    0.9379    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330   -0.8664   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055    0.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -0.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327    1.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -1.4611   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110    1.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    0.3506    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041   -1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607   -1.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765    1.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833   -1.2784    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9331    0.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365   -0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    0.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520    2.4057    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207   -2.5483   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    2.2208   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468   -2.7290   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506   -1.6605   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194    2.5864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878   -2.3615    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8303    1.5060   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0144   -0.9657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944    1.9289    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624    0.3493    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148    1.2250   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11936

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.14
16 0.15
17 0.15
18 0.15
19 0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.14
9 -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 3 4 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00002EA000000001

> <PUBCHEM_MMFF94_ENERGY>
46.5429

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.274

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 15960617262080325090
10608611 8 18410570660905130621
10616163 171 18340208604012950991
10967382 1 18410573959392248838
10980938 120 18410575063473306450
11132069 177 18410570686621927113
11471102 20 18411133623859206166
11543360 7 15769764797280441580
11806522 49 18337669823380020911
12032990 46 18410862048755881807
13140716 1 17906176500706721467
13214271 11 18410291445260403487
13221675 6 18411136948000460295
13380535 76 18409449197720649282
14144814 61 18410573963697713787
14325111 11 18410573967976967137
14897335 6 18411135835788494982
15196674 1 18410856542465260103
15219456 202 18412265008281134127
15442244 35 18122906430278442666
15536298 74 18342176635669231054
15775835 57 18411984654301320192
16945 1 18338799051522358535
18186145 218 18114180787509897414
18522853 276 18412262847944245761
200 152 18059567010482743621
20510252 161 18272373040257416625
20645477 70 18270961241383650527
21267235 1 18410583880767046895
21501502 16 18338796719349907099
2334 1 18410855455944087715
23402539 116 18341323474369326982
23402655 69 18342451509249637429
23463225 33 18408322163868204212
23559900 14 18269551642355786530
2748010 2 18410857624870891383
296302 2 18259987080282514604
3312278 4 18412829096585420849
335352 9 18050285860374663735
34934 24 18410285909031676055
3545911 37 18410576184185295212
474 4 17168995663190704340
4990 188 18060149721591282580
5104073 3 18410293583927173434
528886 8 18411132537090087994
53812653 166 18342735234673121144
57096353 35 18411135878579873959
69090 78 18342734122345202127
7364860 26 18269837519547505038
77779 3 18411420591946100982
8809292 202 18260834825523423819
9709674 26 18411425015820996910

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
7.75
1.75
0.62
1.32
0.16
0
-1.3
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.368

> <PUBCHEM_SHAPE_VOLUME>
150

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$