154279
  -OEChem-04262414223D

 34 36  0     1  0  0  0  0  0999 V2000
   -0.5195    0.9449    0.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -1.5606    0.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122   -2.6931    0.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    3.1515   -0.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.2689   -0.2991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7336   -1.4401    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -0.3732    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -1.6096    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779   -0.0518   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470    0.8390    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253   -0.4066    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5653    2.0258   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413   -0.7076   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    0.8041    0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7809   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595    1.9948   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9184   -0.5074   -0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677    1.0043    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4314    0.3486    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323   -2.2751   -0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360   -0.4547   -1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -2.3664    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542   -1.2675    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409    2.9735   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537   -1.3784   -1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410    1.3167    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    0.7570   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5911   -1.0185   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9678    1.6683    1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5036    0.5038    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890   -1.7367   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346   -2.4215   -1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336   -3.2545   -0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105    2.9460   -0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  2  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154279

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.08
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.28
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
34 0.45
4 -0.53
5 0.42
6 0.06
7 0.09
8 0.42
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
9

> <PUBCHEM_CONFORMER_ID>
00025AA700000001

> <PUBCHEM_MMFF94_ENERGY>
69.433

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.563

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17677058940713583091
10411042 1 17832140528879766122
10906281 52 18337402616891017192
10967382 1 18408885161446255816
11471102 20 18408039602301736394
11796584 16 15841558448345265134
12107183 9 17839752469521767153
12236239 1 18202562865915247561
12403259 415 17821726122671580901
12553582 1 18192987128058510010
12616971 3 18272654524367042641
13009979 54 17773886293773101770
13140716 1 18261110815774078682
13167823 11 18343862217275699631
13533116 47 18271804653360395999
13862211 1 18263640667839880586
14251717 144 18409725166469892303
14739800 52 17417234555014110616
15081414 286 18333735744663760781
15196674 1 18410011070053789819
15342168 16 18042689588073811973
15442244 35 18341897324992235680
15475509 8 17698188169791556382
15536298 74 18342455936986158579
15848702 151 18200877266527965295
16945 1 18261948557708626482
17492 89 18271243923526207511
17818456 19 17487345832871004665
17834072 33 18342172289431288039
1813 80 18127137372760939446
18186145 218 18260264144391213295
19422 9 18202562878198886319
200 152 18272364283414860807
204376 136 18188490310400368393
20612939 158 18409729560390280365
20645477 70 18410008836264666135
21033648 29 17168133538605036229
21120745 212 16309048562063117450
21267235 1 18341620274317168907
21503847 285 18409169870375078417
21709351 56 18339356358205316365
221490 88 18336552702128199795
22182313 1 17895457160095197764
2255824 54 18410009923049770858
23402655 69 18342737476450890309
23557571 272 13973694896776816419
23559900 14 18413387657472811570
23598291 2 18201426004729841135
25 1 18335138730142659640
2748010 2 18116727389916213122
29717793 49 18059850632980090805
3060560 45 18409726236228492286
335352 9 18337391547827028262
34797466 226 15841270471126002641
42630746 31 18410005555041345234
474 4 18335980964755749033
5104073 3 18408323315420632835
5281201 14 18259980448948267517
543358 83 18411983524709077715
602551 16 15697701710385284399
6034566 193 17391369771909593180
633830 44 18409446986144651951
7164475 11 18130510717179069544
7364860 26 18412826893678686948
77779 3 18412825802746379341
8272917 22 18411984658575182253
84936 182 18129378361952186216
90127 26 18040716944476639005
9709674 26 18410014376888801651
9971528 1 18271803484976414722
9981440 41 17478874434807406040
9999458 23 18260831483880559902

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
10.07
2.55
0.88
9.02
0.33
0.06
1.04
1.31
-3.93
0.07
0.52
-0.17
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
854.085

> <PUBCHEM_SHAPE_VOLUME>
208.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$