2724868
  -OEChem-05042420333D

 40 44  0     0  0  0  0  0  0999 V2000
   -1.5342   -0.6147    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4455    0.8010    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010   -1.4456   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146    1.5341   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147   -1.5341   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8012    1.4456   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457   -0.8010    0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343    0.6147    0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480   -1.2461    1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744    1.5287    1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287   -2.1741   -1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    2.3476   -1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461   -2.3473   -1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289    2.1742   -1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -1.5289    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479    1.2460    1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590   -0.5047    2.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724    0.8818    2.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8817   -2.9718   -2.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047    3.0586   -2.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -3.0583   -2.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    2.9720   -2.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720   -0.8820    2.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589    0.5045    2.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4295   -2.3312    1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1199    2.6155    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6155   -2.1197   -1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3312    2.4289   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313   -2.4285   -1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157    2.1197   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194   -2.6157    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    2.3311    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791   -1.0115    3.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5245    1.4618    3.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -3.5238   -3.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115    3.6785   -3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115   -3.6781   -3.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618    3.5240   -3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -1.4621    3.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    1.0111    3.1275 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  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  2  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  7  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 25  1  0  0  0  0
 10 18  1  0  0  0  0
 10 26  1  0  0  0  0
 11 19  1  0  0  0  0
 11 27  1  0  0  0  0
 12 20  1  0  0  0  0
 12 28  1  0  0  0  0
 13 21  1  0  0  0  0
 13 29  1  0  0  0  0
 14 22  1  0  0  0  0
 14 30  1  0  0  0  0
 15 23  1  0  0  0  0
 15 31  1  0  0  0  0
 16 24  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2724868

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
10 -0.15
11 -0.15
12 -0.15
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
37 0.15
38 0.15
39 0.15
40 0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
6 1 2 9 10 17 18 rings
6 3 5 11 13 19 21 rings
6 4 6 12 14 20 22 rings
6 7 8 15 16 23 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>
0029940400000001

> <PUBCHEM_MMFF94_ENERGY>
101.6371

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 12822456886184838153
10871710 139 17971727082475001292
11582403 64 14139536215452764165
11640471 11 11068113773856331954
12156800 1 13925906015291798974
12716301 132 11740406417959983109
13726171 33 13064181489806281014
13911987 19 16880732319238942488
14817 1 8928527862049346146
14863182 85 11753890936233245831
16752209 62 12580347132137641364
16945 1 13297679199043610528
17492 54 9458528913972602092
17980427 23 14088632169088327360
20602899 9 13631492827712604546
20905425 154 7851596406673637431
21330990 113 12894213210137543525
21756936 100 13278260264993997319
22112679 90 9967862853423045782
23419403 2 10366895122246955279
23559900 14 13277892765927728885
238 59 13326315687547668465
25222932 49 9215856072264499849
2748010 2 9218376405773975744
298252 57 12113478637315510535
350125 39 15298832160750333662
35225 105 16700876357943633346
3797600 57 8356046049364890639
404807 14 12096465949860693947
404807 78 7954450089704747196
497634 4 10803400715184701522
81228 2 13748872248466888876

> <PUBCHEM_SHAPE_MULTIPOLES>
493.91
3.85
3.85
3.31
0
0
0
0
-4.34
0
4.34
0
0
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1131.146

> <PUBCHEM_SHAPE_VOLUME>
234.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$