136769
  -OEChem-05231318013D

 34 35  0     0  0  0  0  0  0999 V2000
   -0.4480   -0.0061   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512   -0.0287    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068   -0.1197   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9198    0.1079    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846    1.0171   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6943   -1.0179    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898   -1.3856   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698    1.3805    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0455    0.8876    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496   -0.8683   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828    2.3829   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118   -2.3922    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8506   -1.5149    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    1.5301   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6284   -0.3784    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149    0.4058   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616   -0.8267   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409    0.8927   -1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616   -0.9356    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629    0.7858    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953   -2.2800   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636    2.2635    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664    1.7624    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798   -1.7335   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390    2.4749    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547    2.6191   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079    3.1520    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -2.4925   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443   -3.1497   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982   -2.6383    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3045   -2.5006    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651    2.5221   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6879   -0.4793    0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6702    0.5225   -0.4930 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 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
136769

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
10
8
15
6
3
5
7
11
2
14
4
12
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.14
10 -0.15
11 0.14
12 0.14
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
3 -0.14
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.14
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 3 5 7 9 13 15 rings
6 4 6 8 10 14 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>
1

> <PUBCHEM_CONFORMER_ID>
0002164100000001

> <PUBCHEM_MMFF94_ENERGY>
44.6377

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18409165553869551659
10608611 8 18410569557061514869
10616163 171 18412545448355901487
11552529 35 17845374517514944747
11615757 297 17917716819979892489
11715629 250 18335693936449699644
12107183 9 17763184635636322299
128620 24 17167860876368440503
12932764 1 17561068233262373222
13167823 11 18412262839312301463
13760787 19 18343865528210246607
13897977 58 18411705400176447837
14289901 80 18408885126717109689
14341114 176 18410581673164068460
14415576 193 18409169917941394124
15196674 1 18411136939399839749
15239154 128 18411420613400124265
15375462 6 18411135831398569253
15442244 35 18122905326608822258
15536298 74 18412544318842143436
17834072 33 18341890827023117559
17834074 16 18411700971722124855
18186145 218 18260260837477300966
19050596 39 18409727361277282418
200 152 18202563990326364715
20510252 161 18412826854987246673
20645477 70 18272090461574506502
21267235 1 18411145731229777046
21652331 79 18410573998173840933
221490 88 18410018715111764826
2297311 6 18342470243659560301
23402539 116 18260259776335503318
23402655 69 18411700976344126764
23557571 272 18342465828322624565
23559900 14 18411412878295607280
2871803 45 18408316700664788822
3545911 37 18409730655538420885
4028521 119 18187356606738435213
4214541 1 18411419471033697601
474 4 17604717797398786028
4990 188 18202292402913002302
5104073 3 18410855447269641122
5281201 14 18412550881779044860
58051976 100 18411982429613931607
58051976 378 18412260636215559886
77779 3 18411702088376516613
8272917 22 18200318718863378670
9709674 26 18410297999185857367

> <PUBCHEM_SHAPE_MULTIPOLES>
329.27
9.88
2.1
0.7
0.09
0
0
-0.01
-0.04
-0.02
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
697.597

> <PUBCHEM_SHAPE_VOLUME>
177

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$