13929361
  -OEChem-05112400493D

 33 34  0     0  0  0  0  0  0999 V2000
   -1.7878   -0.2222    1.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038   -0.1621    0.1841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960   -0.6778   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921    0.5059    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -0.1140    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224    1.8408    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613   -0.4875   -1.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559   -2.1655   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7367    0.0819   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842    0.7583   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    2.0014   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -1.5218    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864    2.9200    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    0.2671   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125   -1.9795    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -1.0451   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095   -1.0104   -1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649   -0.8879   -2.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032    0.5692   -2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297   -2.7454   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3668   -2.5841   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650   -2.3261    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5924    1.1562   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548   -0.2787   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929   -0.0384    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002    2.9218   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473   -2.1728    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6251    2.8401    0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115    3.9064    0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220    2.8737   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003    0.9531   -0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   -3.0258    0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615   -1.4398   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13929361

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.2
11 -0.15
12 -0.18
13 0.18
14 -0.11
15 -0.15
16 -0.15
2 0.33
26 0.15
27 0.15
3 0.06
31 0.15
32 0.15
33 0.15
4 -0.24
5 0.59
6 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
4 3 7 8 9 hydrophobe
5 2 4 6 10 11 rings
6 2 10 12 14 15 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>
00D48B9100000001

> <PUBCHEM_MMFF94_ENERGY>
44.2731

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.472

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18122064462190754264
11206711 2 18262527996210276420
11578080 2 17559368367133437929
12553582 1 18411423886397312450
13299463 15 17603863373420441150
13764800 53 7997385253067624212
14115302 16 18040726856738620279
16945 1 18408895048529445584
18534176 82 16515688891606005323
200 152 18408880716181510726
20201158 50 18187081762790309314
20361792 2 18272644675294935175
20525323 117 18265052440579391216
20645477 70 18270677692306819255
20871998 184 18054793875297193820
21501502 16 18191871115635400472
22112679 90 17774459268275169625
221490 88 18047476904524337571
22802520 49 17749106733646794957
23114952 82 17749391507190050940
2334 1 17833278897302469784
23388829 49 18411420618148687764
23402539 116 18410288121557012150
23419403 2 17250272550505571392
23557571 272 18059009455129688602
23559900 14 18339913841129840152
23598291 2 18129673035647759365
25 1 18040427759732672315
2748010 2 17832441060942016072
34934 24 18412821399867045104
63268167 104 18268996555870000512
6338986 31 18337942407658410282
69090 78 17979353058200590177
7364860 26 18126561460268937001
77492 1 17846228798961789915
81228 2 18189335675897144704
90525 40 18128257783261487391

> <PUBCHEM_SHAPE_MULTIPOLES>
318.42
5.37
2.52
1.07
0.49
1.05
-0.04
-2.37
-0.78
0.03
0.04
-0.71
-0.15
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
679.176

> <PUBCHEM_SHAPE_VOLUME>
180.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$