23724
  -OEChem-10101915173D

 29 29  0     0  0  0  0  0  0999 V2000
    3.2459   -0.1512    0.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620    1.7649    0.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2569   -0.4370   -0.1577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8725   -0.3653   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086    0.8434   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -1.5022    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -0.2216    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756    0.9152   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318   -1.4302    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479   -1.7021   -0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1357    0.6748    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428    0.8025   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6005    0.5135   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448    0.2955   -0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    1.7420   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412   -2.4534    0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    1.8786   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -2.3177    0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065   -2.2616   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843   -1.4935   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008   -2.2984    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592    0.9493   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880    1.7574    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066   -0.3882    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7322    0.4798   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593    1.3704    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9127    1.0088   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8771    0.1288    0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158   -0.6661   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 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
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23724

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
14
23
2
5
8
21
7
6
22
26
3
15
20
17
25
13
12
27
9
18
16
19
4
10
24
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.3
11 0.57
12 0.28
13 0.06
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.57
3 -0.48
4 0.12
5 -0.15
6 -0.15
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00005CAC00000001

> <PUBCHEM_MMFF94_ENERGY>
57.1231

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18410567388319236840
11401426 45 18411978083460306212
11543360 7 16630234922287665612
12346645 44 18408040684702066882
124424 183 13542464280183893502
13214271 11 17749112197040094667
13380535 76 18408042900815884635
13760787 5 17676477346460162322
14325111 11 18409727365667195266
14911166 2 18412263952098935452
14943859 89 18411983567790684386
14993402 34 18334293188647728692
15775835 57 18409166597657296089
16945 1 18342164566658096603
18186145 218 18410565219529719772
19026448 4 16988275473646170210
200 152 11600007626293337624
20300324 65 18272089439081710716
20645477 70 16343713084532277492
21267235 1 18339929324460600903
231179 274 17531240634658579708
23402539 116 18412822508596127900
23402655 69 18339350869617050101
23557571 272 17917717949941607959
23559900 14 18272369807006742544
293599 30 18408324371592417524
366044 4 18334859424420072970
4990 188 18131075926659217894
528886 8 18408034113328290059

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
8.74
1.56
0.74
4.91
0.3
0.03
-2.39
1.67
-0.91
-0.07
0.05
0.07
-0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
549.948

> <PUBCHEM_SHAPE_VOLUME>
159.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$