24771782
  -OEChem-12171808073D

 39 39  0     1  0  0  0  0  0999 V2000
    1.6477    0.2729    0.5636 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0636   -0.1716    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346    1.7624    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037    2.4085    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457   -0.6347   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760   -0.0678   -1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209   -1.5957    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357    1.8565   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908   -1.3168    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711    0.1938    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102    1.1121    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8022   -1.2880    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4912   -1.8560   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2441    2.1234   -1.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469   -2.7992   -1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.2028    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7870    0.4873    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482    2.3524    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103    1.9020   -0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283    2.3082    1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510    3.4876    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -0.5803   -1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    0.9541   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3003   -0.3805   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -0.7199   -1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220   -2.3391    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121   -1.6922    1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3732   -1.8611    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816   -1.3086    1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1611    0.2705   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387    0.4932    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8549    1.0198    1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424   -1.8829    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308   -1.4062    1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575    1.4877   -2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549    1.9645   -1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9969    3.1696   -1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561   -3.1910   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062   -3.2045   -1.3622 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  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  2  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24771782

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 0.14
11 -0.29
12 0.14
13 -0.14
14 0.14
15 -0.3
22 0.15
29 0.15
32 0.15
38 0.15
39 0.15
4 0.14
5 -0.29
8 -0.28
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
3 2 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0179FCC600000001

> <PUBCHEM_MMFF94_ENERGY>
35.6763

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 18041290855065072670
10967382 1 18267303316510962122
11086676 242 18337121162429209985
11132069 177 18411980273508654984
11321824 6 18194379144091254298
13140716 1 18339360893400682731
1420 336 18339923847733694355
14251711 518 18195244648747320147
14251757 17 17616202226542298327
14614273 12 18118122464013261757
14817 1 13989182407223093301
15775835 57 18261682467088388321
16752209 62 18263912259442208483
16945 1 18343306984929986403
19868273 325 18338518658882902199
20645476 183 17749973101364336406
21160774 45 18336825286495974149
21249577 28 18335143064039045874
21501502 16 18268146646461920776
21524375 3 18192145989168301411
21634736 98 18263935482799902540
22721475 48 18411987965742308425
22802520 49 18341342191947747906
22889148 1 18191000387919204215
2334 1 18050848024365010779
23402539 116 18201705237654657519
23419403 2 16909694541381496731
23552423 10 17761211420333979003
23557571 272 18201728379418158228
23559900 14 18198616624447567530
23598291 2 17840600510619520895
257057 1 18124577928328470771
2748010 2 18194114350988755489
2897 32 17545319039497312353
6992083 37 18199762482181146499
7364860 26 17696760226077591776
81228 2 18336822086665970698

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.94
3.01
1.1
2.63
0.02
0.37
1.6
0.01
-1.32
0.44
0.13
-0.14
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
605.912

> <PUBCHEM_SHAPE_VOLUME>
182.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$