69761126
  -OEChem-05092405513D

 27 27  0     1  0  0  0  0  0999 V2000
   -0.7172    0.2143   -1.3095 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    1.3258   -1.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870    1.5517    1.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -0.5402    1.1662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369    0.0105   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6045   -0.2302   -0.1418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2722    0.1830    1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156   -1.4091   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041    1.0893   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6544   -1.3846   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888    0.9689    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -1.7794    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812    1.2433    1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8549   -0.2057    2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225   -0.2857    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -2.2889   -0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -1.1883   -1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6097    1.0045   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    2.0985   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8700    1.0019    0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422   -1.5089   -1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181   -1.5465    0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137   -2.1850   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2516   -0.9615    0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990   -2.6268   -0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -2.0881    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259    2.1094   -1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69761126

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
7
6
2
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
11 0.66
15 0.36
2 -0.65
27 0.5
3 -0.57
4 -0.9
5 0.23
6 0.56
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 11 anion
3 5 9 10 hydrophobe
5 1 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0428786600000001

> <PUBCHEM_MMFF94_ENERGY>
25.0603

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.651

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15472885448148192998
12524768 44 17168431561700257021
12897270 3 18199468934098501485
12932764 1 18272661185523734583
13571099 52 18261940938352377257
13839132 238 17822299014915201037
14128692 85 18272370845513362238
15310529 11 18201154446827185711
15775835 57 18271533081950782461
16945 1 17417828269427368901
18511873 20 18120096087247839601
19973954 147 18335422365730825125
20653085 51 18187090499239105489
20653091 64 18411423895034602994
207724 885 18124598574441854635
21501502 16 18335422378415195511
22802520 49 17604447201194070331
230 275 17821999896402872197
23235687 12 18334568032216085319
23552423 10 18335138691678182735
29004967 10 18198621038703211294
305870 269 18199733899194812520
3248919 1 18114454660700169823
5084963 1 18259979405138994404
9939556 21 18410855421869231543

> <PUBCHEM_SHAPE_MULTIPOLES>
234.08
4.04
1.69
1.22
1.38
0.12
0.02
0.38
-0.17
-0.82
-0.02
-0.06
-0.2
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
454.624

> <PUBCHEM_SHAPE_VOLUME>
144.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$