9115
  -OEChem-10171906553D

 36 42  0     0  0  0  0  0  0999 V2000
   -0.5083   -1.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -1.1001   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972   -0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972    0.2198   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889    1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083    1.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160   -2.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -2.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930   -0.4393   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    0.4392   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7769    2.1990    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161    2.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -3.7169    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028   -2.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   -3.5001    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581   -1.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800   -1.7530   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6599    0.6615   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598   -0.6615   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800    1.7530   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582    1.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569    3.5001    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    2.8386    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219    3.7170    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900   -4.7409    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165   -3.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217   -4.3616    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609   -2.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508   -1.9462   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7383    0.5167   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7382   -0.5167   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508    1.9461   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8609    2.7949    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215    4.3616    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    3.8450    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900    4.7410    0.0002 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  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  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
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 23  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9115

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
13 -0.15
14 -0.15
15 -0.15
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
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
6 1 2 3 4 5 6 rings
6 1 2 7 8 13 15 rings
6 1 3 7 9 14 17 rings
6 2 4 8 10 16 19 rings
6 3 5 9 11 18 21 rings
6 4 6 10 12 20 23 rings
6 5 6 11 12 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0000239B00000001

> <PUBCHEM_MMFF94_ENERGY>
93.0553

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.837

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18410856602791052898
10616163 171 18266180706665002182
10693767 8 17913179037589054767
10967382 1 18338517409158026341
1100329 8 18338798914062254259
11578080 2 16167163685847144052
12038231 1 18410855481602998277
12539773 59 17559666240468934849
12553582 1 18266458702633897967
13122387 1 17762055436946636806
13140716 1 18410575084663079273
138480 1 17978510836498432000
14223421 5 18410575067488484482
14790565 3 18266198264592548357
16945 1 18266459797802975238
19591789 44 18410579525664537735
19930381 70 18410008875193762691
20739085 24 18191333609152818985
20775438 99 16905198737447674455
20905425 154 18197223748297036524
2334 1 18338799042911272967
23559900 14 18413384337531903888
238 59 17539364844809533317
2748010 2 18410575123317784622
335352 9 18338516343868883389
350125 39 18337960085485097323
352729 6 18410575050303340550

> <PUBCHEM_SHAPE_MULTIPOLES>
493.91
5.32
5.32
0.62
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1208.838

> <PUBCHEM_SHAPE_VOLUME>
210.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$