21377390
  -OEChem-04252412323D

 34 36  0     0  0  0  0  0  0999 V2000
    6.7740    0.4470   -1.7110 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569    1.6314    0.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446    0.7886   -0.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904   -2.5423   -0.8459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279   -1.7064   -0.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5712   -0.4176    0.0407 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752   -2.0978   -0.3304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9634   -0.0150    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060    1.0664   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092    0.5312    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020    0.0752    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726   -1.7390   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650   -0.7244    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695   -1.3057   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7499    1.4387   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900    0.9486    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630    1.8441   -1.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2089   -0.3522    0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6515    0.7295    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296    0.6549    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382    0.2234    1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332    0.0829    0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2237    0.4385   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352   -1.5639    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   -3.0523   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1085    2.2808   -1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639    1.9753    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0230    2.6775   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720    1.2202   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956    2.2695   -2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9105   -0.9031    1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6977    1.0198    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391    0.0311    2.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280   -0.2395    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 10  2  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  2  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21377390

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
7
3
8
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.03
10 0.62
11 0.03
12 0.69
13 -0.15
14 0.62
15 -0.15
16 -0.11
17 0.14
18 -0.15
19 -0.15
2 -0.57
20 0.09
21 -0.15
22 -0.15
23 0.17
24 0.15
25 0.37
26 0.15
27 0.15
3 -0.28
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.57
6 -0.24
7 -0.49
8 0.12
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
5 3 20 21 22 23 rings
6 6 7 10 11 12 14 rings
6 8 9 13 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0146316E00000001

> <PUBCHEM_MMFF94_ENERGY>
81.6991

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.673

> <PUBCHEM_SHAPE_FINGERPRINT>
10591671 39 18260841405397133204
10595046 47 17022901246409625352
106641 1 13840278008421292133
10670039 82 18270128916088670900
12011746 2 18202285796841948056
12107183 9 16376323357639700312
12236239 1 17821729446955188168
12390115 104 18058458612315119937
12403259 415 18412538829974718336
12403814 3 18187076265769954919
12592029 89 18333729091895971754
12596602 18 16225765215960652496
12616971 3 17749658663215106242
12969540 114 18131340895823473959
13140716 1 18127684044387155081
13533116 47 17703512082788053734
13583140 156 17096064923475200503
14251752 14 18335704923740687182
14341114 176 17022624165068251376
14341114 328 17240481394632346609
15099037 51 18272368693623782288
15183329 4 16343707603848071772
15685185 35 16083931648780175524
15961568 22 17530972362791581140
1601671 61 18409446981833912216
17834072 8 17988929972656872910
19784866 170 18261112963357764683
200 152 15123512519103351898
20645477 56 18411414020698872759
21033648 29 18270663312608957033
21236236 1 18129373959969390567
21267235 1 18200037377505485547
2215653 11 17489595558774278092
22182313 1 18265612091654973143
23198884 109 15841552976962987567
23402539 116 17846208973261122949
23557571 272 17895192165034569437
23559900 14 18120643635449077010
23569914 152 16263207710113604813
23569914 2 16013485920765036652
23569943 247 16772688598033901422
3004659 81 18335703802928588238
335352 9 18272369789230683524
3545911 37 18343586243904194630
3759504 43 18187083983278144419
4325135 7 17458068174664354941
5104073 3 18189620432845346987
5385378 56 18271531883792394883
542803 24 17821446872245264680
57527585 21 18120065335699518861
59755656 215 18202007595068141134
59755656 520 17632304475399096823
633830 44 17703779371271234840
6669772 16 18059580152872583030

> <PUBCHEM_SHAPE_MULTIPOLES>
451.83
14.52
1.85
1.3
10.83
0.58
0.09
-4.36
2.15
-1.44
0.68
1.32
-0.2
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
969.877

> <PUBCHEM_SHAPE_VOLUME>
254.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$