70547577
  -OEChem-04272400173D

 37 38  0     1  0  0  0  0  0999 V2000
   -0.0767   -2.2540    0.2227 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    1.8304    1.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656    0.9581    0.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2726    0.4738   -1.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234   -0.2670   -2.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099    0.3258   -0.2738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038    0.1976    0.0648 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8412   -0.9036   -0.6120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4186   -1.1305    0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358   -0.3319    0.1623 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1164    0.8581    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770    1.4358    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3197    0.0263   -0.5510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1437   -0.9586    2.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697   -1.8400    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    0.0983   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022    2.6916   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810   -1.2103   -0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928   -1.0357   -1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -0.8812    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9496    1.3432    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014    1.5782    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022    0.5083   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178   -1.9256    2.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361   -0.3729    2.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926   -0.4544    2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203   -2.7512    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657   -2.1378   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919   -1.1928    1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621    2.7236   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277    3.5634    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496    2.8525   -0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4690   -1.6720    0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -0.9423   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491   -1.9571   -1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8731    1.1769   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7239    0.4171   -2.0803 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  2  0  0  0  0
  3 13  1  0  0  0  0
  3 36  1  0  0  0  0
  4 16  1  0  0  0  0
  4 37  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 18  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70547577

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.45
10 0.05
11 0.58
13 0.28
16 0.66
2 -0.57
3 -0.68
36 0.4
37 0.5
4 -0.65
5 -0.57
6 -0.59
7 0.36
8 0.44
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 16 anion
3 9 14 15 hydrophobe
4 6 8 10 11 rings
7 1 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0434787900000001

> <PUBCHEM_MMFF94_ENERGY>
57.9674

> <PUBCHEM_FEATURE_SELFOVERLAP>
54.75

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18055341445268380718
10863032 1 17604139342339015443
10948715 1 18126011455489468073
12138202 97 18040709256026217327
12173636 292 18335431136027631028
12423570 1 11233564882501687803
12592029 89 17416974924003482191
12932764 1 17346883364493793600
13024252 1 12107788527498020391
13296908 3 18410020944384082866
14817 1 17549036217864825881
15534591 1 18198345048457773001
15852999 172 17677040261642609455
16945 1 18339070502330198145
18186145 218 18260834761420290854
18534176 82 18113344102068478734
19868273 293 17095517388043509526
200 152 16989120950489868335
20112054 60 18409448098535737776
20510252 161 18336834177162458682
22802520 49 18342455975767815720
23402539 116 18410852157757247343
23419403 2 17755290520501677143
23493267 7 17896051966152985682
23526113 38 18202276970947795192
23557571 272 17895479253760213980
23559900 14 18409165494578798730
25 1 18119806915573884949
2748010 2 18194955464430614945
298252 57 17485640460377138337
3286 77 18198918087252521003
4175511 318 17312825952873567982
5845 1 11288299645005993139

> <PUBCHEM_SHAPE_MULTIPOLES>
345.82
5.32
2.22
1.58
6.04
0.32
-0.08
-0.06
-1.06
-1.08
0.58
-0.95
-0.17
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
709.327

> <PUBCHEM_SHAPE_VOLUME>
204

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$