12241086
  -OEChem-04252408233D

 30 32  0     0  0  0  0  0  0999 V2000
   -1.2049    2.0342   -0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779   -2.6682   -0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853   -1.8365   -0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7525    0.6712    0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2318   -0.2761    0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279   -0.3359   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568    0.4747   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109    1.0049   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924   -0.6725   -0.0332 C   1  0  0  0  0  0  0  0  0  0  0  0
    2.1156    0.2785   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959   -1.3436    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    1.7084   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637    1.3458    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0484   -1.0001    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4317    0.3416    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933    0.1712    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263    0.1989   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756   -0.0149    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085    0.0127   -1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833   -0.0943    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    2.6154   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7645    2.3905    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8021   -1.7842    0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559    0.2299    2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146    0.2794   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6955   -0.0977    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482   -0.0477   -2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162   -2.7884    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2812   -0.1451    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5570   -0.3078   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3  9  2  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 20  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
M  ISO  1   9  13
M  END
> <PUBCHEM_COMPOUND_CID>
12241086

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 0.03
11 0.08
12 -0.07
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.08
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.57
30 0.45
4 -0.53
5 -0.53
6 0.09
7 -0.01
8 0.08
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
24

> <PUBCHEM_CONFORMER_ID>
00BAC8BE00000001

> <PUBCHEM_MMFF94_ENERGY>
62.2143

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.625

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17846202390220626834
10062212 137 18260546766319533095
11045977 3 18131344241408091648
11132069 177 18413108364012218701
11315181 36 17918278662222258456
11646440 116 18131361821442256065
12011746 2 18413101750121422061
12107183 9 17247784157917638928
12236239 1 17749108889962795020
12390115 104 18057052311358123849
12403814 3 17458060444044930277
13140716 1 18267024032532126953
13288520 33 18411138038916761788
13675066 3 17988640843341656338
13760787 19 17676206891968639347
13760787 5 17458341965743957079
13862211 1 18410571821174015559
14386348 63 17846502534655352998
15042514 8 18337675347167295739
15099037 51 18411138043739288933
15196674 1 18338799034458728781
15375358 24 18060702792465899087
16752209 62 18334566949662741683
16945 1 18410575085259320797
17804303 29 18340768234230536817
1813 80 16950567623714218214
18186145 218 15864067723820237416
19141452 34 17775285001787184967
200 152 16443060591251956900
20028762 73 17986110927913045103
20279233 1 17775290469122108582
20645477 70 16414924041631637196
21033648 29 16916774159129339376
21267235 1 18337114557413287931
21279426 13 18055356838093182957
2297311 6 18343028778682110636
23175994 123 17203612600900008753
23366157 5 17826511359815201260
23402539 116 18342451560435661327
23536379 177 16009027263785582949
23557571 272 18202005387355061612
23559900 14 18343024419543545372
26918003 58 16989126465491665874
3004659 81 18335143047566376678
335352 9 18410573998790922325
34934 24 18412259519719326127
3545911 37 18411700963148020998
5104073 3 18339366391365094777
5385378 56 18268438928204212859
542803 24 17603587434825321476
559249 180 18041835104546153930
59755656 215 18340491063001344350
67856867 119 18116718602830234068
69090 78 17346874563520417550
77492 1 17676488345971484724

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
11.31
1.69
0.91
4.74
0.43
-0.01
0.26
-0.19
-1.88
0.02
1.1
-0.03
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
856.766

> <PUBCHEM_SHAPE_VOLUME>
201.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$