12639811
  -OEChem-04232423483D

 34 35  0     1  0  0  0  0  0999 V2000
    3.0233   -0.5336    0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -1.1201    2.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483    3.0389    0.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    1.4274    1.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922   -1.3579    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383   -1.1945   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    0.7846   -0.5311 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6892   -0.6644    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -0.7903    0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    0.1142    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900   -2.5513   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730   -2.4031   -0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589   -3.0813   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608    0.8044   -1.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336    0.4810   -1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7502    0.6149    0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.7512    0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886    1.3486   -1.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6052    1.4823    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3243    1.8491   -1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    1.0838   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302    0.2708    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331   -3.0824   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647   -2.8206   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081   -4.0222   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1377    0.5474   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2450    1.7883   -2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470    0.0628   -2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611    0.1157   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9918    0.3449    1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703    1.6347   -2.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4897    1.8722    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9900    2.5246   -1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650    3.6590    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  2  0  0  0  0
  3 17  1  0  0  0  0
  3 34  1  0  0  0  0
  4 17  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12639811

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
14
26
9
15
1
27
17
18
6
21
5
20
11
4
25
7
22
16
19
10
24
12
8
3
13
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.09
11 -0.15
12 -0.15
13 -0.15
15 -0.15
16 -0.15
17 0.66
18 -0.15
19 -0.15
2 -0.57
20 -0.15
22 0.15
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.5
4 -0.57
5 0.09
6 0.08
7 0.34
8 -0.15
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_CONFORMER_ID>
00C0DE4300000002

> <PUBCHEM_MMFF94_ENERGY>
66.036

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.588

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18052574146120345858
10498660 4 18342178907480337256
10871710 139 17254004558904846428
11595378 159 15719396118225331741
11725454 13 18186795855639555435
12403259 415 18341622559049502650
12633257 1 17022897973517912748
12730499 353 18340215107120561587
12892183 10 14273455872706752957
13134695 92 17905883674058218062
13544653 18 9367345941986724138
13583140 156 17677316329434394880
14250199 8 18126281939860808309
14468879 13 18333734649662598537
14957384 54 18263067981174247040
15342168 16 18411986849557408517
15664445 248 13541874950642106763
17134986 127 18342179990160073582
1798214 55 18410855477482468132
1813 80 16910607913169372839
18186145 218 18202006542437097940
18219364 16 18270409406958110920
192875 21 18057319496703801514
21304303 282 17341490337285392678
21524375 3 18408886252173198906
21639500 275 18271244906856822819
21756936 100 17315367075212902364
21864079 5 17898014779071392076
22907989 373 17694772321981516964
23503958 25 18117009972973406520
23557571 272 17896060830928795203
23559900 14 17604999108734313411
238 59 18201721704295370326
25 1 18342178834339136634
27216 239 18188771789650824193
312425 83 15553903129913593568
3187 122 17534632800256254459
43658 37 18341887493980588279
474 4 18341889654354477929
495365 180 18271235050006878136
633830 44 17632029592753820705
6669772 16 8428872125502405698
7808743 9 17897181301970504884
81228 2 17477771642368070346
90316 7 14996284687184796063

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
8.7
3.11
1.54
1.89
0.79
0.15
-7.97
-0.91
-2.16
-0.46
0.27
-0.24
1.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
833.255

> <PUBCHEM_SHAPE_VOLUME>
213.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$