7580
  -OEChem-05132406433D

 25 26  0     0  0  0  0  0  0999 V2000
   -0.0016    0.0000   -1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2519   -0.0001   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689    0.0001   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366    1.2080   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336   -1.2080   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -1.2081   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338    1.2081   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062    1.2080    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031   -1.2081    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066   -1.2079    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035    1.2079    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911    0.0002    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881   -0.0003    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040   -0.8649   -2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    0.8649   -2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923    2.1566   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861   -2.1536   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929   -2.1567   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867    2.1539   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615    2.1486    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584   -2.1486    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4622   -2.1483    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4593    2.1484    0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5017    0.0002    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988   -0.0003    1.4717 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 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  2  0  0  0  0
  6 18  1  0  0  0  0
  7 11  2  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7580

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 0.29
10 -0.15
11 -0.15
12 -0.15
13 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.14
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.14
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 2 4 6 8 10 12 rings
6 3 5 7 9 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00001D9C00000001

> <PUBCHEM_MMFF94_ENERGY>
33.7957

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 13110688198977238499
10799339 124 18410855430063390995
11031198 65 14836133147323289909
11127187 94 11818994097765647097
11471102 22 18335419080170287162
12251169 10 18410856572524691487
12382932 28 18412825776412203097
12696612 119 18410013264507895140
12932764 1 18410296908247625718
13296908 3 15647048291540099039
13581323 91 18260269646233646487
13693222 15 18334294300991426345
13705890 14 11602540914443285194
13764800 53 15698005184016010799
14144814 61 18410855460128161795
15375462 189 17822567201669384034
15653759 3 18334576810944615488
15775835 57 17418370320149068600
17804303 29 18264217902210651326
18186145 218 13182746947965541092
19049666 15 17978509732691837245
200 152 18199450199667571087
20279233 1 17603574227574253919
20281407 28 16950559952538370414
20361792 2 15719112469889654735
20528008 55 18411414021073360613
20653085 51 11240008866612024951
20671657 53 12757145762630616406
20871999 31 9655280511584203185
21065199 12 18410856551049855361
21501925 9 18187365471403072063
22169311 14 18337954493442920281
22445834 79 18260546697373242227
22802520 49 9295285058172652679
230 275 16487262045119917276
23402539 116 18342166757835255349
25 1 12319470908255436780
5374978 207 18411423929700088705
81228 2 15720214098804400596

> <PUBCHEM_SHAPE_MULTIPOLES>
267.53
6.66
1.51
1.06
0.02
0
0.14
0
-2.71
0
-0.11
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
573.958

> <PUBCHEM_SHAPE_VOLUME>
139.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$