21770379
  -OEChem-04252405413D

 25 25  0     1  0  0  0  0  0999 V2000
   -0.4567   -2.4551    0.2172 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309    0.1738   -0.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482    1.3668    0.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9863    0.9407   -1.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1591    1.1967    0.9290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434    0.1329    0.6308 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0027   -0.2928   -0.2366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2576   -0.8630    0.5450 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2091   -1.7670    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116   -0.4738   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092    0.5216    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1429    0.6360   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574    0.8832   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -0.0969   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1753    0.1828    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4599    1.0824    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438   -0.8847    1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508   -2.2673   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608   -1.9323    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773   -0.1579   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529   -1.3275   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873    0.5134   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398    0.6989    0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3074    1.9541   -0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6060    1.6619   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  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 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  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
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  CHG  1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
21770379

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
26
31
4
22
29
1
24
20
21
12
28
15
34
16
14
11
18
33
19
27
25
17
30
7
32
9
3
13
10
35
8
23
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.46
10 0.06
11 0.66
12 0.66
13 0.28
15 0.45
16 0.45
2 -0.43
25 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.91
7 0.56
8 0.73
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
014C308B00000002

> <PUBCHEM_MMFF94_ENERGY>
20.0994

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.577

> <PUBCHEM_SHAPE_FINGERPRINT>
10726558 24 18410863152657506982
11543360 7 16128369415283961820
12138202 97 18341901843551207774
12251169 10 11963391825827593583
12500047 106 18337670931682036774
13380535 21 18335711532746315931
13380535 76 18410856551192780018
13618510 140 18409448051164535965
13705890 14 15051728716008103380
14252887 29 7925635535349905100
14897335 6 18409163307533376054
15279308 100 18339924939040197416
15775835 57 18409730646953618231
17834072 32 18187648036990779165
18186145 218 18201718470216586473
200 152 15985111816518799396
20281407 28 8718557111637684978
20361792 2 10592040263146847123
20645477 56 18265058101203933856
20653085 51 18341898557652832082
20671657 1 18341039718865702490
20671657 53 14189577450780965992
20828058 34 18411983576269842629
21119208 17 16702305645766304468
21499 59 18408882919415344175
21524375 3 18409162212343186763
22926399 65 18336833086557373876
231179 274 17822006480339570572
23402539 116 18340479049460287572
23402655 69 18200588108292546909
23559900 14 18272378607558307868
23598291 2 17772752663378514167
25 1 18341618083361420202
2748010 2 17984705786026298106
305870 269 18114175302921199403
6333449 129 18338519741399218571
6430166 295 18334010605901687028
81228 2 17832140898135748627
83771 10 10087639303656713175

> <PUBCHEM_SHAPE_MULTIPOLES>
242.93
6.81
1.91
0.93
1.63
1.26
0
-4.56
1.67
-0.33
-0.18
-0.26
-0.22
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
469.289

> <PUBCHEM_SHAPE_VOLUME>
149.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$