61807
  -OEChem-10091907433D

 33 32  0     1  0  0  0  0  0999 V2000
    5.7670    0.9427   -0.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8937    1.0770   -0.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    0.6888   -0.3435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487    1.1533   -0.0848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -1.2526   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086   -0.9696   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548   -0.2649    1.0009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3832    0.0428   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690   -2.0896    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100   -2.0905   -1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780   -0.1368    0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391    1.1322    1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965   -0.1588   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6202    0.8139   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7194    1.1122   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   -0.3865   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -1.9262   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -0.8515    1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398    0.5799    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845    0.7089   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1922   -2.9475    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857   -2.4943    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -1.5023    2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -2.4598   -1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014   -1.5029   -2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660   -2.9730   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101    0.3108    1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128   -1.1398    0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375    1.5999    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2242    1.1150    1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705    1.8133    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343   -0.7813    0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779   -0.6569   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  2  0  0  0  0
  4 13  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61807

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
25
45
49
47
22
11
58
16
32
64
3
56
48
24
46
37
63
31
52
23
42
7
38
9
50
5
2
57
36
43
29
4
55
18
60
40
12
61
1
30
35
41
34
39
53
20
17
28
14
33
21
19
27
54
51
15
26
10
6
44
8
62
59
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.49
11 0.25
13 0.25
14 0.79
15 0.79
2 -0.49
3 -0.55
4 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 3 acceptor
1 4 acceptor
3 5 9 10 hydrophobe
4 5 6 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000F16F00000019

> <PUBCHEM_MMFF94_ENERGY>
35.8582

> <PUBCHEM_FEATURE_SELFOVERLAP>
26.345

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18408888425373526397
10354089 29 17313106354161292892
10922049 32 18343863320966373411
11796584 16 12247678266692941453
122479 349 18335701671474699235
12670543 26 17632303332774083988
12892183 10 15574989508271119857
1420 369 9583526429525531668
14252887 29 13840546199153548145
14911166 2 17775286071059857584
15048467 5 18113901571991998028
15342168 16 16154004542218646694
15775835 57 18411693271188518099
17834072 8 17346598577643889972
18186145 218 16917061183478245523
187816 3 17346882242969389369
19010151 120 10952053381035985058
19784866 140 14261351336902404703
200 152 13039191407197820210
204376 136 18186517679503644123
20602899 9 16415483774248884927
20645476 183 18334295413509619682
20671657 53 11383823896693317971
20711983 171 18335134328197060422
20871999 31 18199746011071113662
21069387 34 14189580770922541200
21119208 17 15985098613662867273
212847 35 18411693253818797080
21285901 2 17774168894500995756
21524375 3 18341041931079542147
21637258 2 12103559736705014213
22079108 93 16226051119191005240
22218785 32 17632857520793683607
22224240 67 14273459210112892528
22620623 9 17202187702892993815
22713019 99 16272208587191419396
23253445 4 14129063616427658701
23402539 116 18131346427551564060
23402655 69 18060417993395452157
293599 30 18408041814331420972
298252 57 18201995521477624747
3060560 45 17203317884507176917
3071541 37 18200592488705689951
347723 3 15482674563426583923
3759504 43 18333732450481561347
449060 50 16588022402885360034
449060 62 18339921511677270897
4990 188 16989120950706120181
76465 3 11527954443519093102
7832392 63 18263077880883947028
81539 233 18337665296605966079

> <PUBCHEM_SHAPE_MULTIPOLES>
286.99
10.49
1.83
1.11
0.58
0.87
0.1
-7.89
-2.9
1.01
-0.1
-0.53
0.3
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
550.331

> <PUBCHEM_SHAPE_VOLUME>
174.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$