104842
  -OEChem-06282408373D

 49 53  0     1  0  0  0  0  0999 V2000
   -5.3561   -0.8354    0.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6093    2.1929    0.9764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119   -3.3181   -0.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0003    1.1232    1.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1940    1.3851   -0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   -1.5209   -0.1766 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624    1.2921    0.0582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682   -0.1560   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487    0.1728    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100    1.1260    0.0735 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7193   -2.2403   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096   -1.1264   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    0.0966   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705   -1.1471   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918    0.6969    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178   -2.1114   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840   -1.1440   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2324    1.7158   -1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3556   -1.6933   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646    0.4800    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653    0.0799   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904   -2.4532   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110    1.2813    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3821    2.6996   -1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683    0.1277   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720   -3.0722    1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074    2.4810    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8342    1.3456    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038    2.5217    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600   -2.7722   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -2.9401    0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306    1.7656    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4810    0.9284   -2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3583    2.2533   -1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6458   -1.8851   -1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4191   -2.6400    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746   -3.1482   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066   -2.3697   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3361    2.2055   -1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2173    3.4788   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4963    3.2031   -2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3505    1.8065    1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812   -0.7652   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7247   -2.4389    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707   -4.0390    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527   -3.2450    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1607    3.4177    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6062    3.4818    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4836    2.3099    0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  1  0  0  0  0
  2 42  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  2  0  0  0  0
  5 28  1  0  0  0  0
  5 49  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  2  0  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 32  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 27  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 28  2  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
104842

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.43
10 0.48
11 0.44
12 -0.14
13 0.34
14 -0.12
15 -0.15
16 0.62
17 -0.14
19 0.42
2 -0.68
20 0.66
22 0.14
23 0.31
25 -0.15
27 -0.15
28 0.08
29 -0.15
3 -0.57
32 0.15
4 -0.57
42 0.4
43 0.15
47 0.15
48 0.15
49 0.45
5 -0.53
6 -0.47
7 -0.62
8 0.08
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 2 acceptor
1 2 donor
1 24 hydrophobe
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
1 7 acceptor
5 6 8 11 12 13 rings
6 1 9 10 14 19 20 rings
6 21 23 25 27 28 29 rings
6 6 8 9 14 15 16 rings
6 7 12 13 17 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0001998A00000001

> <PUBCHEM_MMFF94_ENERGY>
84.7578

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.221

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18186805777166944513
10050765 1 18410855477699252670
10411042 1 17547293307268187550
10595046 47 18341612650401844539
10835480 77 18335977572011589005
11578080 2 17387108920250468782
11595378 159 17168131326148635413
12107183 9 17979920406236868298
12236239 1 17917996078969781902
12403259 415 18262241023685898413
12788726 201 17346326946610883936
13073987 5 18335421253218328939
13140716 1 18409451353857671931
13785724 45 17908708324300240282
14341114 176 18410582755770068753
14790565 3 18412831252469112259
15081414 286 18411706461107515444
15183329 4 18411415124748262212
15196674 1 18411136917988631671
15250474 111 18270386282802363998
15400415 2 18339642338797872968
15475509 35 16733543802510351074
15927050 60 18409449228450935698
1601671 61 18410291432903132652
17844677 252 18338522932543971809
1813 80 16950567674852594078
18608769 82 18267025144839356131
19611394 137 17826807120374943331
20511986 3 18272075115956667746
21033648 144 18336259059851583213
21033648 29 17386003915174703125
21033650 10 15554181271726449555
21133410 171 17048456229176796758
21236236 1 18342175630747143167
21279426 13 18342463621495021870
21315764 268 18334856083072588869
21421861 104 18114169797543279186
21859007 373 17533765027546675125
22393880 68 18271812375759223214
23559900 14 18202004275011403214
25147074 1 18342726442949373926
335352 9 18266737978767156374
3411729 13 18409731768768458730
34934 24 18412824703229847078
350125 39 18411983602013253201
3545911 37 18412829113834050008
4073 2 18187090593364591034
4144715 1 18261403204141460027
4214541 1 18340206387751388060
5104073 3 18335425642717136555
59755656 215 18410575081149093620

> <PUBCHEM_SHAPE_MULTIPOLES>
557.5
15.21
3.44
0.86
1.63
0.98
-0.01
-8.5
-1
1.14
0.16
-0.85
-0.2
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1260.337

> <PUBCHEM_SHAPE_VOLUME>
291.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
