14943668
  -OEChem-05082417553D

 24 24  0     1  0  0  0  0  0999 V2000
   -0.7926   -1.9028   -0.1220 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193   -0.3085    0.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    1.5658   -0.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    0.6093    0.2022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594   -0.2072    0.4327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3601    0.3569   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877   -0.2786    0.4425 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9670   -1.5578   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953   -0.5187   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450    1.7948    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    0.4467   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617   -0.2545    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552    0.3833   -1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807   -0.4773    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610    1.3983    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1769   -1.4304   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5726   -2.3859    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7908   -0.6777    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4831   -0.0390   -0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110   -1.4950   -0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087    1.8570    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5436    2.1782   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244    2.4704   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354    0.1503   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  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
M  END
> <PUBCHEM_COMPOUND_CID>
14943668

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
11 0.66
15 0.36
2 -0.65
24 0.5
3 -0.57
4 -0.9
5 0.5
7 0.33
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00E405B400000001

> <PUBCHEM_MMFF94_ENERGY>
14.0576

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.576

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18334575741529446197
12897270 3 18413385436742429005
12932764 1 17203314603447574563
13380535 76 18411417314944628567
14325111 11 18411136922278077329
14390081 3 18411417297890976705
15775835 57 18262523709632467804
16945 1 18411701019003740347
18186145 218 18200320909275165213
19021347 11 18409726223058597715
19973954 147 18267024960039210805
20653085 51 18336838532095688400
21028194 46 18342175574400709384
21040471 1 18341608226469563154
21501502 16 18267019462612966787
23235685 24 18413101766821210731
23402539 116 18340756118117102575
23402655 69 18127113192596261893
23552423 10 18195526996045360579
2748010 2 18268153058863872551
305870 269 18116147766667594707
3248919 1 18268136587848726721
5084963 1 18202001018892851587

> <PUBCHEM_SHAPE_MULTIPOLES>
213.5
5.27
1.82
0.69
0.1
0.15
0
-1.38
0.2
-0.37
0.17
0
0.01
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
407.461

> <PUBCHEM_SHAPE_VOLUME>
133.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$