10192618
  -OEChem-04162407323D

 21 21  0     1  0  0  0  0  0999 V2000
    0.8229   -1.6851    0.7163 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895   -0.0275    0.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5597   -0.4106    0.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    1.7853    0.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013    1.6038   -0.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    0.4935   -0.4843 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083   -0.2688   -0.3872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2513   -0.4409   -0.3050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9373   -1.3187    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103   -0.7388   -1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152    0.6251    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740    0.3827   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971   -1.0325   -1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091    0.9732   -1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046   -0.8028    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5227   -2.2428    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369    0.1167   -2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331   -1.3260   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681   -1.3556   -2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642    0.5428    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3743    0.1124    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10192618

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
7
6
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.46
11 0.66
12 0.66
14 0.36
2 -0.65
20 0.5
21 0.5
3 -0.65
4 -0.57
5 -0.57
6 -0.9
7 0.56
8 0.33
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
009B86EA00000001

> <PUBCHEM_MMFF94_ENERGY>
19.4577

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.783

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16515682230306888326
12423570 1 10297265709866897686
12932764 1 18337400327240951215
13839132 238 18410863178279448916
14325111 11 18334292063192178313
14390081 3 18411418388986645713
15310529 11 16200156460942251783
15775835 57 18262238803013778329
16945 1 18412536630629267462
170605 34 18272649073320385901
19973954 147 18130795512191659217
20645464 45 18410858767369154187
20653085 51 17916321471400478177
20671657 53 16771851865458163902
21028194 46 18113898264698102115
21040471 1 18041008335941901431
230 275 18334859415560905077
23211744 41 18270682102990117018
23235685 24 17748826323589754502
23402539 116 18341035415571865335
2748010 2 17974018532867398931
305870 269 18115300060366533491
3248919 1 17346312644833868063
5084963 1 17313101930160225103
53812653 166 18335701598439058777
7364860 26 18194397797298023923
8030462 33 18187933828910288191

> <PUBCHEM_SHAPE_MULTIPOLES>
222.35
4.43
1.58
1.08
1.88
0.01
0.42
1.06
-0.29
-0.08
-0.45
-0.61
-0.22
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.164

> <PUBCHEM_SHAPE_VOLUME>
133.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$