71089332
  -OEChem-05082412593D

 34 36  0     0  0  0  0  0  0999 V2000
    1.3454   -1.3615    0.1827 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4364   -0.2642    0.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521    0.8300    0.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8774   -1.4235   -0.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833    1.1781   -0.1829 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872   -0.4232    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450    0.9183   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158    0.0581   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238   -0.0510   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247   -0.8439    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802    1.8702   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089    1.0750    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297   -1.2826   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1299    0.1184    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8140    1.4584   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8054   -0.2621   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997    0.9694    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204   -1.3882   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2554   -0.3733   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6943   -1.6520    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2834    0.8496    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126   -1.8998    0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446    2.9196   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594    2.0447    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -2.1904   -0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049    2.1979   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705    1.8720    0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4732   -2.3556   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7818   -1.7769    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3281   -2.2566   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3083   -1.9982    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6056    1.8711    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6535    0.1869    1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6841    0.5538   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71089332

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
7
6
5
8
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 0.09
17 -0.15
18 -0.15
19 0.63
2 -0.36
20 0.28
21 0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.43
4 -0.57
5 -0.57
6 0.04
7 0.23
8 0.33
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
043CBCB400000001

> <PUBCHEM_MMFF94_ENERGY>
67.7449

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.519

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 17489864951480678649
11315181 36 17989210360653501489
11524674 6 16702019794571568839
11719270 70 18131349687680161878
12107183 9 17763183540182259000
12166972 35 18187086169601354852
12236239 1 18412262860865927941
12403259 415 17895182316474015460
12616971 3 18272081734152988228
13167372 99 18412829062189213929
13288520 33 18412825785429321133
13533116 47 17095793335629328594
13862211 1 18412261752695936735
14251764 18 18409728482986387656
14251764 46 17846779598284055534
14341114 176 18334017219782207116
15183329 4 18201446864990358309
15196674 1 18338517550759967893
17834072 33 18341331179540642823
18681886 176 18342733048808846816
19489759 90 15985109609095552491
200 152 18272650168916802593
20281389 69 18335137600761991693
20612939 158 18113905991882584940
20645477 70 18410575068016401614
21130935 74 18343300387966345066
21150785 3 14201404876361083602
21267235 1 18409454678214716626
21315763 28 18410574003038156605
220451 1 14923942362368792433
22224240 67 11527940145931661078
23035841 295 18408602556523985211
23402539 116 18131064957339208629
23522609 53 18193867957168775477
23536379 177 18411419518404698241
23559900 14 18340762757846755649
29717793 49 18202849850950033412
3004659 81 18335420166939522248
335352 9 18410856568282563078
34797466 226 17060065895286463436
350125 39 18410855451601914020
3545911 37 18410293605391400983
4073 2 17968382358848727778
4214541 1 18410855451586024821
4340502 62 17022905644725025859
4463277 17 18411138043670794913
465052 167 18410295809548718838
5104073 3 18339643450672170571
542803 24 17531247283394632285
59755656 215 18410014304027273774
59755656 520 17530681030849309283
7495541 125 17560798891636910904

> <PUBCHEM_SHAPE_MULTIPOLES>
413.43
17.56
1.7
0.64
6.54
0.02
0
-0.92
-1.05
-0.91
0.05
0
-0.01
-0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
895.395

> <PUBCHEM_SHAPE_VOLUME>
229.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$