70359392
  -OEChem-04202400193D

 28 29  0     1  0  0  0  0  0999 V2000
    0.7210    1.7152    0.5886 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -2.1799   -0.6619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276   -0.9419    0.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447   -1.3792    0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -0.4949    1.9740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993    0.0024   -1.2123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648    1.1100   -0.4456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5979    0.0823    0.2179 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9698    0.5923   -0.1861 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3262   -0.0189   -1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439   -0.9715   -0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898    0.1311   -0.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2390    1.3687   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825   -0.4624    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821    1.4467    0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    1.8624   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975   -0.0497    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144    0.5910   -2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466   -1.0458   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232    0.0264   -1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332    2.2157   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716    0.7304   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261    1.7555    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4847    1.5846    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704    1.4463    0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703    2.3054   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -1.7728    0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620   -2.0762    0.9918 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  2  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 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>
70359392

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
7
37
14
16
27
39
23
30
19
28
12
18
3
38
24
20
35
5
36
6
33
25
40
15
41
8
9
2
31
21
22
11
4
13
29
42
17
32
10
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.45
10 0.3
11 0.58
12 0.28
14 0.66
2 -0.57
27 0.4
28 0.5
3 -0.68
4 -0.65
5 -0.57
6 -0.59
7 0.44
8 0.05
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 14 anion
7 1 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0431996000000001

> <PUBCHEM_MMFF94_ENERGY>
36.0356

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18334575771694515560
11680611 10 18124858303814659191
11769659 78 17458056045628997921
12251169 10 18270676579551372056
12423570 1 13162222807028978860
12897270 3 7997973500330744441
12932764 1 18335976575278080245
13299463 15 11747208039633102996
13538477 17 18339636862213436862
13571099 22 17749381560087750565
13571099 52 13973380470974494946
13581323 91 18341331192710439735
14144814 61 18412263956277975073
14252887 29 15502380032162806521
14648413 74 17701825607591043024
14993402 34 18342177795131170045
15076042 46 18338513036897221232
15375462 189 18261385693707058440
15775835 57 18335987540234595625
16945 1 18201428233443320861
18511873 20 18339919325154022762
19422 9 18260270749976957673
201361 129 18261677072942020676
20233049 118 18130795572321526208
20511035 2 17416392367513720108
20645477 70 17676757713229945523
20653085 51 14117802457006422083
22445834 79 18187640340445865883
230 275 16988847167836566425
23463225 33 18410012091765265917
2748010 2 17913213057165013309
528886 8 17846225513523129956
581208 293 16732703886799688272
81228 2 16627126701742538863
83771 10 16732980873572426490

> <PUBCHEM_SHAPE_MULTIPOLES>
284.08
5.56
1.72
1.24
2.88
0.13
0.2
-0.59
1.13
0.07
0
-0.66
0.15
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
580.162

> <PUBCHEM_SHAPE_VOLUME>
167.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$