95447
  -OEChem-04232423113D

 30 31  0     1  0  0  0  0  0999 V2000
    0.2369   -1.8076   -1.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802   -1.7749    1.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351   -1.7466   -0.4483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6199   -1.7327    0.4637 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5066   -0.5210   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944   -0.5365    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    0.5870   -1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766    0.6032    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215   -0.5330    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -0.5576   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753    1.7171   -0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946    1.7217    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252    0.5971    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481    0.5610   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    1.7222    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302    1.7006   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372   -2.6413   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132   -2.6394    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757    0.6164   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    0.6551    1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037   -1.4041    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106   -1.4388   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061   -2.6068   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404   -2.5887    1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004    2.5941   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240    2.6099    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247    0.6011    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    0.5448   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274    2.6025    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7665    2.5719   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 23  1  0  0  0  0
  2  4  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
95447

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
12
14
6
5
3
8
9
15
11
7
13
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
19 0.15
2 -0.68
20 0.15
21 0.15
22 0.15
23 0.4
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.42
30 0.15
4 0.42
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
6 5 7 9 11 13 15 rings
6 6 8 10 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
000174D700000001

> <PUBCHEM_MMFF94_ENERGY>
45.6584

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
11640471 11 18410289215940391532
12162725 195 18410569591405305505
12491281 212 18411421738982002408
12654903 92 17123683354168672591
13299463 15 16630812118394283187
13571099 52 18260263010688483375
13764800 53 18193013700999467441
15276787 5 15719386218088441120
15775835 57 18410292514470110529
15848702 105 18267284608050275799
15852999 172 18409448089550170819
16945 1 18338804514715679179
17357779 13 13755498034300744429
18186145 218 18337393742734417549
18981168 100 18122662467371813923
192875 21 18339344332012446981
19765921 60 18410286987374390385
20361792 2 10879986930817502585
20510252 161 18048043153101845450
21524375 3 18410572889934790656
21947302 44 18339370664456568487
230 275 18339089193743020556
23419403 2 15302797055183054770
23557571 272 17703787076242155815
2748010 2 18268171853445561582
305870 269 18114457847307557699
353137 74 18412820266486218009
4340502 62 17967820406308491545
465052 167 8790594966702811541
474 4 18335141947316225169
568465 68 14707202227970794496
6333272 397 18260269650818738353
7364860 26 17843968035314195567
74978 22 18113907099635662508
7832392 63 17551522041682825809
81228 2 17462883022098140819
83771 10 10015581731077673981
94968 8 10375571707962849405

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
5.25
2.22
1.35
0.1
0.15
0
-3.09
-0.01
-0.02
-0.01
-0.02
0.34
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
681.263

> <PUBCHEM_SHAPE_VOLUME>
174.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$