976322
  -OEChem-04242406513D

 29 31  0     0  0  0  0  0  0999 V2000
    1.3265    1.4684    0.3132 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9562   -0.4561   -0.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260    2.0194   -0.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490   -1.0522   -0.2195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8187   -0.1532   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -0.0533   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928    0.7581    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560   -0.6025   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5907    0.9917   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -1.3950    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815    0.8944   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989   -0.3477   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518    1.3616    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9223   -1.3846   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257   -1.4923    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2899    0.5650    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1788   -0.7905   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6550   -0.3311    1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581    1.9768   -0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542   -2.3009    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002   -2.4630    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460    2.4192    0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8472   -2.4445   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    1.0124    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752   -1.3943   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1331    2.7862   -0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3525   -1.1228    1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7254   -0.4312    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    0.6507    1.4849 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 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
976322

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.08
10 -0.15
11 0.08
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.28
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.45
3 -0.53
4 -0.57
5 0.05
6 0.33
7 0.04
8 0.23
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000EE5C200000001

> <PUBCHEM_MMFF94_ENERGY>
57.3437

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.517

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411412925551128228
11471102 20 18343017801072444292
12107183 9 17761490288154700410
12236239 1 16558752325354153226
12390115 104 18199200503296697705
12403259 415 18412819192243630352
12507560 40 18411135831398725196
12916748 109 18186523206519632752
13073987 5 18261952955781238746
13081056 2 18411417319323582660
13167823 11 18335697235069069946
13533116 47 16917074317673119342
13675066 3 18343015618981216064
1420 363 18113623391181142547
14341114 176 18410579499926538440
15042514 8 18191029096172421131
15196674 1 18411135809976662100
15375358 24 18413669106537345670
17834072 33 18343862238454961630
17844677 252 18409736148907418756
1813 80 16950283996789788628
18186145 218 18040145206882570806
18522853 276 18343584048901567448
19141452 34 18343303712381580999
19433438 28 18333448737736913297
200 152 17847057787563188595
20510252 161 18341332206644780489
20645477 56 18409727382936735205
20645477 70 18131072593849447094
21033648 29 18339909472652468561
21065198 57 18410572894683497078
21267235 1 18411145723003806854
21279426 13 18267584594267200556
221357 26 18342171163728155477
221490 88 18265337385821079274
2297311 6 18409457968112238404
23175994 123 17560805445704439041
23402539 116 18343857827850596461
23402655 69 18272645719083024108
23557571 272 18408326562031111044
23559900 14 18340199795235149168
3004659 81 18261394395991710590
34797466 226 18129956666909361508
3545911 37 18412827997374440740
4214541 1 18410572868491849604
474 4 16806456975571840100
5104073 3 18337388249386922144
5374978 207 18412541020602627042
542803 24 17132117948088163619
69090 78 18342453768323482615
7495541 125 17489300953286257298
77779 3 18410291419648666766
9709674 26 18411422825656753294

> <PUBCHEM_SHAPE_MULTIPOLES>
357.56
12.22
1.66
0.72
1.13
0.23
-0.07
-0.49
-1.3
-0.04
0.08
0.33
0.04
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
779.015

> <PUBCHEM_SHAPE_VOLUME>
196.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$