70521208
  -OEChem-04232419403D

 33 33  0     1  0  0  0  0  0999 V2000
   -5.6933    0.9197    0.7523 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3317   -0.1580   -1.1087 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1160   -1.1825    0.8088 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2815    0.0936   -0.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109   -1.4916   -0.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    0.8874   -0.0483 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5942    0.4822   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263   -0.6501   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906   -0.2562   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4569    0.4006    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    0.8546   -1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -0.2592    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058    0.4855   -1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331   -0.6284    0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    1.7863    1.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796   -0.3242   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9114   -0.0134    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2644   -0.9463   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094    1.4523   -0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8009   -0.8142   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -1.6183    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361    1.3600   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779    0.5706    1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    1.4331   -2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826   -0.5579    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860    0.7835   -2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778   -1.2043    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2343    1.2384    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3491    2.1921    1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377    2.6333    1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530   -0.4796   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602   -1.5474   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1718   -1.5731    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70521208

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
26
3
13
19
15
29
24
30
17
14
18
9
7
21
16
2
11
27
4
25
28
8
5
23
20
10
12
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.34
11 -0.15
12 -0.15
13 -0.15
14 -0.15
16 0.66
17 1.02
18 0.28
2 -0.34
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.34
4 -0.43
5 -0.57
6 0.2
7 -0.14
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 15 hydrophobe
1 5 acceptor
6 7 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0434117800000001

> <PUBCHEM_MMFF94_ENERGY>
36.3549

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 18131345310991948481
11405975 8 18130784620128002018
12107183 9 17553213103213766947
12236239 1 17203888570029072334
12670546 56 18202278100186726745
13533116 47 13470419825258156644
13675066 3 18260828237138225245
13760787 19 17703505614192337454
13862211 1 17022897969106712667
14251718 22 7853572405082996457
15048467 5 18272370880041710768
15527383 91 18342174471248449884
15788980 27 17632859733028732495
17834072 33 18130784598494845039
17834076 25 13254795733125732662
17844677 252 18271813449290219465
18222031 100 16877937278311775325
19141452 34 18335702771086898102
19489759 90 16200153179587406635
20645477 70 18341614781164923278
21054139 6 12103548772139207261
21150785 3 8646485177431846073
21267235 1 17603592914976809254
23035841 295 16442783518405461994
23402539 116 17418089910683190237
23536379 177 18131633374168786586
23559900 14 18339921627557264944
23622692 88 17346598582492661068
26918003 58 17988925582694166810
351380 180 17775286066738705017
3545911 37 18113336410509980563
4072396 5 15339121199990965718
42 15 18410014338233621893
4325135 7 8574425418187127211
4463277 17 17022904553550027388
465052 167 18202850950546330110
4990 188 17822011999351648002
5104073 3 17202759444159185834
7495541 125 16845285111724764035
8272917 22 17846785087716535934
9971528 1 18261107512886329044

> <PUBCHEM_SHAPE_MULTIPOLES>
336.87
13.34
1.22
1.08
4.94
0.14
0.11
-2.12
-1.34
-0.94
-0.22
0.28
0.21
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
691.399

> <PUBCHEM_SHAPE_VOLUME>
195.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$