14337
  -OEChem-05102421073D

 35 35  0     0  0  0  0  0  0999 V2000
   -2.7748    0.2557    0.1907 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -1.3924   -0.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235    0.7704    0.3264 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963    0.5278    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261   -0.5423    1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873    0.1386   -1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -0.8537    1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1772   -0.1754   -1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042   -1.2395   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135    2.1307    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782   -0.2397    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798    3.0235   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155   -1.2894   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1202   -1.1143   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348    1.4530    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735   -1.4775    1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017   -0.2040    2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373    0.9525   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315   -0.7379   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765   -1.6671    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7964    0.0238    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559    0.7409   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095   -0.5143   -2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880   -1.3896   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -2.1960   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    2.1331    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549    2.5455    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    3.1123   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341    2.6390   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832    4.0288   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349   -1.5995   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026   -2.0719    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4400   -0.8291    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4747   -0.3554   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6186   -2.0567   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14337

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.37
10 0.3
11 0.77
13 0.23
2 -0.57
3 -0.66
4 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 14 hydrophobe
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0000380100000001

> <PUBCHEM_MMFF94_ENERGY>
17.0952

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18342739606696594702
11543360 7 16226050037186307059
12032990 46 18342458149269063779
14115302 16 17894632586356110362
14252887 29 18130787896956076915
15848700 24 18272365395426359743
15885798 251 18412543215230733763
16752209 62 18263076639432299779
16945 1 18338514123555543776
18186145 218 12973882576786824447
200 152 17748828492606170378
20339313 130 18269559489054950785
20361792 2 18412258467341224581
20645477 70 18195803192802689727
20671657 53 18410291454267056401
20711985 344 18339654321266310873
20871998 22 18272085015323580601
20871999 31 18335143081319226477
21296965 67 18411696599682865793
228727 97 18114481001740130868
23402539 116 18411700950305135558
23402655 69 15646771188940686119
23419403 2 15116967177532458039
23532345 42 18202279225330884643
23557571 272 18343300349480067552
23559900 14 18056758720499599878
23598291 2 17606124979188067754
2748010 2 18268409352563708985
31174 14 17131824370315606338
465052 167 18338806736021340991
4990 188 14201392781369239875
6333272 397 8862944983108727863
6442390 28 17121724024259118113
7164475 11 18188490151417916012
7364860 26 17984985061827259569
77492 1 17823427006724291816
81228 2 18340780234100201729

> <PUBCHEM_SHAPE_MULTIPOLES>
281.11
7.33
2.18
1.13
5.75
2.09
0.01
-5.24
0.77
1.04
0.08
-1.02
-0.03
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
528.816

> <PUBCHEM_SHAPE_VOLUME>
175.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$