2724387
  -OEChem-04192417563D

 33 35  0     1  0  0  0  0  0999 V2000
   -4.4291   -2.2287    0.4850 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263   -0.4215   -0.9831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    2.1498    1.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292    2.2948   -0.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1789   -2.3921   -0.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136   -0.3858   -0.1270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527    1.2611   -0.3847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854   -2.1603    0.3117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9781    0.4092   -0.0941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682    2.6765   -0.5938 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    0.3998   -0.3524 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8595    0.9394    0.9202 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3030    1.1087    0.4889 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5170   -0.1026   -0.4133 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0229   -1.3234    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727    0.0354   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -1.7306    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630   -1.0480    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5028   -0.8791    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389    1.3975   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    1.1976   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889    0.2138    1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.1856    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844    0.1173   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205   -1.6493    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -1.1246    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713    2.8007    0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413   -2.3441    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3534    2.3480   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    2.0646   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119   -2.5565   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133    3.4268   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5556    2.9079   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  7 30  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 20  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2724387

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
7
13
9
16
2
6
15
1
11
5
4
14
8
10
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.38
10 -0.85
11 0.54
12 0.28
13 0.28
14 0.28
15 0.28
16 -0.07
17 0.04
18 0.14
19 0.68
2 -0.56
20 0.55
27 0.4
28 0.15
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.4
33 0.4
4 -0.68
5 -0.68
6 0.05
7 -0.53
8 -0.57
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 7 donor
3 6 8 17 cation
4 7 9 10 20 cation
5 2 11 12 13 14 rings
5 6 8 16 17 18 rings
6 7 9 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0029922300000003

> <PUBCHEM_MMFF94_ENERGY>
56.8499

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.306

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18124877021318785736
10498660 4 18260258677256873149
10608611 8 18412260674675112528
10646746 165 18409446972864020148
1100329 8 16539330212727228016
11405975 8 18340489980336743561
12403259 226 18412541050530260817
12403259 415 18412826888919703921
12403260 363 18411408510430061199
12507560 40 18411978087765784080
13134695 92 17417799601011525544
13140716 1 18341615871485099977
13464514 151 17981887441377157701
13675066 3 18272642433638692994
14866123 147 16830664540623012914
15196674 1 18410012143310141699
15219456 202 18343300396339358436
15442244 35 18410011005560637112
17492 89 18409167735634621922
17804303 29 18409452466195958414
18186145 218 18273224070678191016
19049666 15 18412823611927975696
19591789 44 18409729556169646707
200 152 17561358483374286447
20510252 161 18339081592146941521
20645477 70 17988654016560468838
21065198 57 18410011009438782167
21065199 12 18411133671151319240
221490 88 18411142441548617898
22182937 141 18270970038220555697
23402539 116 18268142240379688055
23559900 14 18342173311712612606
3004659 81 18043257834708768334
3286 77 18412542128145241022
335352 9 18194119620686813732
350125 39 18408891711292442251
4214541 1 18408886217654613900
495365 180 17560221596962199816
5104073 3 18411138043275072483
59755656 215 18262516984157008399
69090 78 18201435943189536423
77779 3 18408605868049050996
81228 2 18044088184328743059
9709674 26 18337113457464160962

> <PUBCHEM_SHAPE_MULTIPOLES>
367.06
8.8
2.72
0.84
0.14
0.29
-0.11
-1.6
0.16
0.65
-0.03
-0.31
0.15
1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
786.308

> <PUBCHEM_SHAPE_VOLUME>
206.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$