43422995
  -OEChem-06192423213D

 26 27  0     0  0  0  0  0  0999 V2000
    2.7278   -1.6663   -0.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -0.0827    0.9528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573   -1.2341   -0.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299    1.0043   -0.2908 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789    0.8714   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -0.5615   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361    0.3426    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256   -0.3260   -0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524    1.1754   -1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721    1.7952    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9188    1.5322    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600   -1.3558    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959   -0.2012   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675   -0.1127    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8164   -1.1807    1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827   -1.0508   -1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784    2.2151   -1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    0.5466   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645    2.7260    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    2.2419    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -1.3462   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9617   -2.1413    1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903    1.8062    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346    0.8284    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5962   -1.1083    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815   -2.1393    0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43422995

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 -0.15
11 -0.15
12 0.56
13 0.62
14 -0.14
15 -0.3
16 0.15
19 0.15
2 -0.36
20 0.15
23 0.37
24 0.15
25 0.15
26 0.15
3 -0.57
4 -0.73
5 -0.14
6 0.08
7 0.08
8 -0.15
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
5 1 2 6 7 12 rings
6 5 6 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0296951300000001

> <PUBCHEM_MMFF94_ENERGY>
29.8446

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.675

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 17894915143975413045
11471102 22 18272367581279974064
11543360 7 16805612425913173726
12006461 19 18114471136321415451
12032990 46 18341891827992980214
12251169 10 18131633404597470061
12633257 1 18059858385000752035
13296908 3 17894624877232497565
13705890 14 15719392832590998752
14252887 29 18202003192457715022
15375462 189 18410570669574180082
15501101 241 18412257367740263876
15527383 91 18272373070153317449
15775835 57 13758356652731286335
15885798 251 18186527618295363217
16945 1 17915717869835061140
17834072 32 12103554303793113131
17844478 74 18339070506625548796
18915474 69 14996288045574888635
19782 4 12751242467621334339
20281475 54 18187371999600348733
20361792 2 17095521829329720757
20645477 70 18338499920262077229
20671657 53 16443062807106928877
20871998 22 18058455309489933326
231179 274 11815900041473970378
23402539 116 16009026117271687348
25 1 8790608142870853668
2748010 2 17556562267873245284
3060560 45 11241968196248248120
3082319 5 12468628439782255111
31174 14 18339357573438844449
328317 168 12175620642890279553
42 15 18411143541402857891
83771 10 18407761417248959924

> <PUBCHEM_SHAPE_MULTIPOLES>
286.1
8.15
1.7
1.13
6.08
0.13
0
-4.41
-3.17
-0.53
-0.02
0.32
0.04
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
609.943

> <PUBCHEM_SHAPE_VOLUME>
159

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
