138964886
  -OEChem-06202408573D

 49 52  0     1  0  0  0  0  0999 V2000
   -0.7362   -0.5392   -1.8032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358    2.7310   -0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319    2.8420    0.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943    0.1858    0.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284    0.9446    1.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342   -0.8669    0.2057 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1438   -2.2333    0.4523 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6927   -1.4074    1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -0.6968   -0.3773 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4241    0.3087   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -2.4359    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8354   -0.0080   -0.6270 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0776   -1.5158   -0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -1.8889   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624    0.5967    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201    1.5612    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2650   -1.5229   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    1.7535    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084   -0.3350    0.2909 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1433    0.7247   -1.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605    0.7499    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239    0.4325    0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2357   -0.8080    1.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0283    0.2151   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9949    1.2124   -1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5705   -3.1198    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -1.7387    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485   -0.9744    2.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797   -3.4778   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788   -2.2642    1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -1.7290   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -1.7952   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186   -2.2362    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184   -2.7396   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -1.2896   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067   -2.4044   -0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0803    0.3743   -2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569    1.8044   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457    0.5636   -2.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099   -1.3413   -2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051    1.6897    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9719   -1.6189    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6899    0.0063    2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3834   -1.1795    2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267    3.4737    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9854   -0.2668   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7523    0.4661    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9128    1.5339   -1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0842    1.7224   -1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 40  1  0  0  0  0
  2 16  1  0  0  0  0
  2 45  1  0  0  0  0
  3 18  2  0  0  0  0
  4 22  1  0  0  0  0
  4 47  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
138964886

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.68
10 -0.18
11 0.09
12 0.2
15 -0.12
16 0.09
18 0.54
19 0.28
2 -0.53
21 -0.29
22 0.66
24 -0.29
25 -0.3
26 0.1
27 0.1
28 0.1
3 -0.57
4 -0.65
40 0.4
41 0.15
45 0.45
46 0.15
47 0.5
48 0.15
49 0.15
5 -0.57
6 -0.05
7 -0.19
8 -0.2
9 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 donor
1 25 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 22 anion
6 6 9 10 15 16 18 rings
6 9 14 15 17 19 21 rings
7 6 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
08486F9600000001

> <PUBCHEM_MMFF94_ENERGY>
72.2053

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.928

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18342733014275268663
10863032 1 18338801091642386779
10906281 52 18267881656050051920
10967382 1 18411983572085658202
10980938 120 18409732850203554987
1100329 8 18268149927605698171
11132069 177 18412824715734629027
11471102 20 18410289198839494335
11578080 2 17315625210551012116
11796584 16 17095238116290005339
12011746 2 18341327821076833317
12236239 1 17603865620384746960
12553582 1 18341626918241062301
12788726 201 18200878370223777608
12838862 33 18339903979172888920
12969540 114 18270945887355076237
13140716 1 18196376041938199832
13221675 6 18412547608744991571
13224815 77 18334579027200455411
13583140 156 18334297595827649187
13675066 3 18334577966464813451
13944108 23 16603196480411782597
14115302 16 18114188574649309694
14178342 30 18198609120285178522
14223421 5 18267584611273067600
14787075 74 18043264624249631995
14790565 3 18122345937342298264
15209289 33 18335703892088881394
15238133 3 18114174199325555285
15375462 189 18408327691781492075
15536298 74 18343302543897073850
15848702 151 17560812017020018038
1601671 61 18407757036408756844
16752209 62 18270399361283033597
16945 1 18412273847408251224
17349148 13 18186517718052796370
18186145 218 18272662284729472239
19591789 44 18194686097056668339
19784866 9 17967525761907048795
19862831 5 18408604751600192847
200 152 18341889684704072637
20510252 161 18059577919009053465
20691752 17 17970332926777864568
20715895 44 17751908126308561797
20905425 154 18198065781273295252
21033648 29 18333724715952180441
21267235 1 18341060665341908231
21279426 13 18193835934340165309
21421861 104 17824251618743434674
22182313 1 18268419153604998276
231179 274 18334571339525467679
2334 1 17907581676461614792
23402539 116 18341885329644300726
23559900 14 18343023337338452156
23566358 2 18265889159863473285
23569914 152 16905241137179743125
2748010 2 18195808453520416252
2871803 45 18411982421229614652
296302 2 15864075377267323119
3323516 105 18335990825810782586
335352 9 18411417319191623308
34934 24 18343012307155242567
350125 39 18265896848345569050
394222 165 17170120498024810860
4072396 5 18262219058880183952
4340502 62 17385447592371539835
4409770 3 15951597254837975358
474 4 18268144430380147904
484985 159 14787652171373514450
5104073 3 18339365149861018515
59755656 215 18337673019147263478
633830 44 17603870013466579351
69090 78 17704351086857145116
7226269 152 18408881862869317672
7832392 63 18272085054036386423
9981440 41 17047374450998721192

> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
8.72
2.45
1.36
4.29
0.31
0.12
0.53
0.9
-0.6
-0.35
0
0.01
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1063.562

> <PUBCHEM_SHAPE_VOLUME>
260.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
