132317795
  -OEChem-06192423313D

 35 36  0     0  0  0  0  0  0999 V2000
   -1.5106   -1.7503    1.5656 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2294    1.1607    0.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0771    1.1198   -1.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331    0.1363   -0.0654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074    0.3365   -1.2694 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.8427    0.1248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399    0.7250    1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4124    0.5749   -1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495    0.5955    1.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9020    0.4525   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025   -0.2453   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789   -1.2041    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905   -1.0155   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431   -1.5911    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -0.0650   -1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064   -1.4094   -0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2151    0.3874   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0911    0.7408    1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7661    1.8942    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453    0.2577    2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596    1.7858    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788   -0.0319   -2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1627    1.6197   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8496   -0.4528    1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8716    1.1360    2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4851    0.8857   -1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2038   -0.5968   -0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797   -2.3413    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    0.4218   -2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062   -2.4996   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377   -1.1142   -1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -1.3751    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764    0.0524    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030    2.1450    1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7084    2.6097    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 32  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 10  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 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317795

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.19
10 0.28
11 0.41
12 0.19
13 -0.14
14 -0.15
15 0.16
16 0.44
17 0.62
18 -0.14
19 -0.3
2 -0.56
28 0.15
29 0.15
3 -0.57
32 0.37
33 0.15
34 0.15
35 0.15
4 -0.84
5 -0.62
6 -0.73
7 0.37
8 0.37
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
1 6 donor
6 2 4 7 8 9 10 rings
6 5 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
07E3026300000001

> <PUBCHEM_MMFF94_ENERGY>
51.0055

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 15985388889211976346
10759866 29 16343424999089403143
11128504 68 15051730910957970296
11132069 177 18040156210061613422
11543360 7 17060338504748821591
12403259 415 18042122072659345046
12616999 72 15554447353761611798
12633257 1 17894908581481974372
12670543 26 12823304467926475105
12670546 177 15123788491915953920
12839892 36 16153712020285546115
13533116 47 18262798441764114706
13675066 3 16805326569563697910
13955234 65 18269276759932835930
1420 369 12829481541948356064
14366163 111 16845852377909275674
14528608 73 17132110251754883788
15188451 53 15574999524071434393
15342168 16 18272930566183971180
17862501 102 14201401577372396153
17959699 21 17346883316769222752
17980427 23 18042685177310860134
18785283 64 18043540614252977476
19026448 5 17560799862500298127
193927 3 11242249611343472408
19784866 240 11819270027897347952
204376 136 18334018284997646959
20871999 31 13110973032576195578
21033648 29 18040429958371144213
212916 134 17749104491483871578
21618674 25 18411417310987050510
21637258 2 12324235092302289152
21728266 224 15285652031437330089
22079108 93 18411423920957387635
22854114 59 18187088325574047775
23402539 116 15429756181748051743
23503953 91 17822008761589644680
23559900 14 18188787067314233094
23590187 198 12901547936026068177
270888 7 17987790960437136584
2838139 119 17917989477879822672
2916195 48 18410289199113917849
296302 2 17989208127165103191
3004659 81 15410340936404555126
3472631 163 17417525930122532996
34797466 226 16558753437898701029
351380 3 11169907278127503624
4072396 5 16443344243645126815
42 15 14923946738671181478
4259306 186 9799699194585826040
465052 167 11674885467925686136
474 4 18271805748186913272
495365 180 18412266099857481270
4990 188 12463565153933626710
5104073 3 18261679190329288907
543368 44 17561358504743926793
559249 180 13118271565028433481
56616090 284 12391517507504089060
573450 72 14418139504436902093
58807428 26 17603300458180654234
59682541 52 16271664347197630868
633830 44 17845942809853528367
76465 3 12396299266171897338
7970288 3 12252169767698295200
960060 61 10231751215220940736

> <PUBCHEM_SHAPE_MULTIPOLES>
357.06
12.28
1.62
1.44
4.62
0.39
0.15
8.47
-1.02
1.6
0.29
-0.78
-0.21
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
742.62

> <PUBCHEM_SHAPE_VOLUME>
202.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
