44257485
  -OEChem-03242303253D

 35 38  0     1  0  0  0  0  0999 V2000
    0.4736   -0.2208   -1.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231    1.2725    1.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313    2.9136   -1.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397   -1.6299    0.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9148   -1.9074    1.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569    1.8190   -0.3877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5132    0.7885   -1.3195 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3274    1.0244    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927    2.3242    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087    0.1089   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548   -0.1045   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847    0.3756    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427    1.2821    1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456   -0.8291   -1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870   -1.0080   -0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490   -0.3124    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893    0.3767    1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116   -0.7604    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -1.5008   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8700   -1.2462    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097   -2.7657   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382    1.2675   -2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546    2.9509    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682    2.9735    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614    2.1666    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    3.3645   -1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772   -1.0490   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185   -1.8626   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174   -0.1086    2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166    0.5617    2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0805   -2.2270   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147   -1.6078    1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864   -3.3473    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6666   -2.4719   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   -3.4167   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 26  1  0  0  0  0
  4 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5 20  1  0  0  0  0
  5 32  1  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
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  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
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 19  2  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44257485

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 -0.14
11 0.08
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.36
20 0.08
21 0.28
25 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.68
30 0.15
31 0.15
32 0.45
4 -0.36
5 -0.53
6 0.42
7 0.42
8 -0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 donor
5 1 6 7 8 11 rings
6 10 12 14 16 19 20 rings
6 2 6 7 9 10 12 rings
6 8 11 13 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
02A350CD00000001

> <PUBCHEM_MMFF94_ENERGY>
78.5934

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.14

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 9655582889866167075
10948715 1 9799691501956436081
11578080 2 18339626919555089901
11796584 16 17676758873098079587
12251169 10 17561646559230388743
12363563 72 18114180834786088698
12553582 1 18343589563539485598
12633257 1 16343702153302795851
12714826 92 17822282449184038687
12824470 246 18114456756443919506
12892183 10 18060697312219446520
13103583 49 18129676217833884979
13140716 1 18271529688905747073
13533116 47 18120659291296012771
13544653 18 18410847785021610351
14178342 30 18128836148295522147
14341114 328 16271928263287446139
15061688 2 11384114128686163183
15209289 33 18340771446919244034
15375462 189 18129665351666534113
15422964 175 18408600374680338858
15475509 35 17836374018636293075
15534591 1 10519690194510044828
16945 1 18194394722053811525
17134986 127 9295298226384249937
17349148 13 17346312756824667703
17780758 139 17557693682534271234
1813 80 18336557057403886212
18186145 218 8934726646888172272
193927 3 18113625590062304723
19862831 5 12396289374788316195
20361792 2 18186803582011394733
20645477 70 17898275346131299431
20671657 53 16877655768980581628
20871999 31 14417852527396224999
21475661 188 13110969725351528139
21756936 100 15050587500838773200
22620623 9 17096071503386256023
231179 274 10519720989435957227
23227448 37 9294700122181793075
23382010 3 11891333157678739068
23559900 14 18261662676369698780
24859131 72 18060136496685624223
27216 239 11887370535020837703
2838139 119 9871459894809857738
3082319 5 13623523554385603642
3737641 26 18126291844241120094
394222 165 17624432156775242473
4072396 5 17560533871629574235
427121 178 14907358462899461191
463206 1 17240749705729728219
495365 180 13685203936928444829
5104073 3 17985533474139369346
5262128 65 15574718027551497183
53917941 68 8718528494545138838
5486654 36 18198908002911896746
6442390 28 10951764244117544413
6786 2 16674429435684239788
7097593 13 17703502272639325926
7970288 3 18334299755442774027
90316 7 17989494013221225593

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
7.88
2.53
1.46
0.63
0.28
-0.12
-7.69
2.77
1.05
-0.09
-0.53
0.16
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
910.156

> <PUBCHEM_SHAPE_VOLUME>
210.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$