6604928
  -OEChem-04232416573D

 46 48  0     0  0  0  0  0  0999 V2000
    0.1143   -3.8958   -0.3978 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838    2.5405   -0.3611 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9090    2.6425   -0.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950    0.4083   -0.3658 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126    0.6324   -0.3834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998   -1.5716   -0.3824 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074   -1.4596   -0.3884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593    1.9868   -0.3668 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.7491   -0.3143   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    0.0077   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8995    0.6024   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1292   -0.7349    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391   -0.3780    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924    1.0081   -0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2512    1.3676    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7508    0.5116    1.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5743    0.9124    1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9879    1.8051    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -0.2079   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076   -0.1141   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0933    0.5657   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317   -2.1164   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -4.1983    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002   -1.1696   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314   -0.8506   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6510    1.2783   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7630   -0.0002   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8856   -1.5284    1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903   -1.1102    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504   -1.1151    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346   -0.8111    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886    1.6580   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5989    0.4725   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3282    1.5527    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7514    2.3430    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9989    1.0670    2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5592    0.2496    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4127    0.7117    2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    1.4082    2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4041    2.7328    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0449    2.0846    0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    1.3364    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655    1.5466    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983   -5.2749    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213   -3.8237   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -3.7172    1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 42  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  5 43  1  0  0  0  0
  6 19  2  0  0  0  0
  6 22  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  CHG  2   2  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
6604928

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
43
49
35
45
47
30
33
40
4
11
20
41
24
5
9
53
52
32
37
34
29
48
18
38
39
6
42
2
51
50
25
7
26
10
44
31
46
28
17
15
12
21
22
14
13
23
36
3
8
19
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.33
10 0.37
19 0.41
2 -0.52
20 0.41
21 0.13
22 0.72
23 0.23
3 -0.52
4 -0.87
42 0.4
43 0.4
5 -0.87
6 -0.62
7 -0.62
8 0.91
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 2 anion
1 23 hydrophobe
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
3 4 6 19 cation
3 6 7 22 cation
5 10 13 14 17 18 rings
5 9 11 12 15 16 rings
6 6 7 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0064C88000000001

> <PUBCHEM_MMFF94_ENERGY>
77.8787

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.107

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17914333468636966529
10382601 240 18270131106131452347
10493431 412 18341050817066093154
10906281 52 18261408719190704053
1100329 8 18266458904898605836
11796584 16 16298380258346692529
12236239 1 17704354351786677061
12592029 89 18408324358760419330
12633257 1 18055889187111723336
13140716 1 18267025140443713545
13583140 156 16733525209058530884
13911987 19 18334853952420852525
14466204 15 18410572868893237673
14787075 74 17704070715703250377
14790565 3 18337961185081816428
15209294 21 17989491805592035545
15420108 30 18201433654193708631
1601671 61 18410296916911711796
19591789 44 18265055919292183775
19784866 170 18409173190411002943
20028762 73 17984145026734168759
204376 136 18411701006134818647
20642791 13 17983848171341881710
20739085 24 18263375706510613412
21033648 29 18130502041191820249
21421861 104 18044938974073457963
22182313 1 18191584151231498309
22224240 67 18341896329171570955
23402539 116 18271517684450607740
23559900 14 17976250240607932182
23569917 315 18341891913334463030
34797466 226 15697719319461508133
34934 24 18412540982095731295
350125 39 18267305340147557118
394222 165 17098371823292691860
4072396 5 18261945276110785273
5104073 3 18411135852926602106
5385378 56 18340213986049629947
58807428 26 18410287021608008746
59755656 215 18264774264116932854
633830 44 18131630101725467294

> <PUBCHEM_SHAPE_MULTIPOLES>
440.54
10.91
3.64
1.12
2.88
4.68
0.44
-6.71
3.43
-1.82
-0.11
0.05
-0.16
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
910.022

> <PUBCHEM_SHAPE_VOLUME>
254.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$