132327062
  -OEChem-06192423313D

 31 32  0     1  0  0  0  0  0999 V2000
   -2.3353    1.7750   -1.2015 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3868    0.3313    0.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485    0.3218    0.4696 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.2732   -0.2708    0.0576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320   -1.2917    0.7462 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215    0.3525    1.1208 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0911    1.7660    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894   -0.3642    1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1815    1.5539   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183   -0.1336    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564   -0.2247   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932    0.6345   -0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751    0.1852   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837   -1.6966    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847   -0.9380   -1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5365   -1.0017   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5009   -0.9988   -1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    0.3492    2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478    2.3316    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471    2.3249    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2568   -1.4365    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375   -0.2284    2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135    2.4337    0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600    1.4386   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526   -0.7192   -0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7130    0.7589   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9957   -2.6278    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906   -1.4096   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5321   -1.3711   -0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786   -1.5214   -2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2281   -0.5415   -0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132327062

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.19
10 0.41
11 0.62
12 0.19
13 -0.15
14 0.16
15 -0.14
16 -0.15
17 -0.3
2 -0.57
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.84
30 0.15
31 0.15
4 -0.73
5 -0.62
6 0.3
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 17 hydrophobe
1 2 acceptor
1 3 cation
1 4 donor
1 5 acceptor
5 3 6 7 8 9 rings
6 5 10 12 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
07E3269600000001

> <PUBCHEM_MMFF94_ENERGY>
48.4199

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18187085065625408732
11128504 68 17095246938316341622
11543360 7 17822300093305244830
12032990 46 18273217503921089408
12186901 62 18114176424297677047
12251169 10 12463569599287971177
12390115 104 18192145994023048781
12596602 18 13470681543000664166
12633257 1 12463567378879894086
12670546 177 18113907069613109476
12892183 10 11815898925236069982
13544653 18 17418095416667519264
14178342 30 12103845683069903189
14252887 29 17846774131333870696
14386348 63 18272932726030352934
15375462 189 15554446284494141566
17870717 6 18408610240405152759
1813 80 16630260155516208004
18186145 218 18260270746083183392
193927 3 17489602142685089590
19784866 240 17060617819857928095
200 152 17418093208843345410
20300324 65 17749112183643555117
20325693 3 18040719156257910135
20374829 77 18341612590420092890
20432913 95 17060338526450504654
20645476 183 16443339905981567355
20645477 70 18130781300181416682
20671657 53 18131638897708057256
20871999 31 18260270728512696580
212916 134 11023832755703245669
21499 59 14490189410056070096
22079108 93 12396309157476513133
22094290 60 18187363225071892213
2215653 11 18271799117084235407
22926399 37 14201396088530779767
231179 274 12251898200825351206
23175994 123 17988924487704360049
23402539 116 17531237362299688242
23403322 49 18271529706312268118
23557571 272 18338242565595139852
23559900 14 18335134332376178036
2748010 2 17752755008107231441
2838139 119 14634871968208374158
2871803 45 18343023259796932278
3004659 81 17750223730424355282
351380 3 16272212964306582366
4259306 186 18059861619332691910
474 4 13479141206870575998
4990 188 18335977636092687232
57096353 35 17385434432127696227
5924683 9 9871450003289067901
83771 10 16845573102161464498

> <PUBCHEM_SHAPE_MULTIPOLES>
321.77
10.4
1.59
1.27
7
0.26
-0.07
-5.57
-3.58
-0.13
-0.13
0.13
-0.02
1.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
676.477

> <PUBCHEM_SHAPE_VOLUME>
181.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
