2744773
  -OEChem-09192608203D

 30 32  0     0  0  0  0  0  0999 V2000
    4.7342    0.8382   -1.4799 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6320    0.5585   -0.4331 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2925    2.1664    0.1960 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439   -0.1351    0.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313   -0.0047    0.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908   -2.3374   -0.2019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409   -2.0489   -0.2735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1551    1.7564   -0.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -0.8867    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6978   -1.1931    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064    0.4288    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521   -1.9059    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417   -0.7529   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101   -0.2938    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969    0.0961   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    0.7253    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060   -1.6094    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7602    1.4675    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1714   -0.4388   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9069    2.2449    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2550    0.4239   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    0.9009   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961    1.2493    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598   -2.9383   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611    1.7532    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415   -2.4073    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979    1.9459    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3309   -1.4991   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8496    3.3161    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2652    0.0529   -0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 13  2  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  2  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2744773

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.34
10 0.43
11 -0.15
12 -0.15
13 0.43
14 0.08
15 0.05
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.34
20 0.16
21 0.16
22 1.3
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
4 -0.28
5 -0.36
6 -0.34
7 -0.34
8 -0.62
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 acceptor
1 8 acceptor
5 4 6 7 10 13 rings
6 8 15 18 19 20 21 rings
6 9 11 12 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0029E1C500000001

> <PUBCHEM_MMFF94_ENERGY>
55.1789

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18186807955237473289
100836 57 18408605855211608891
10378564 45 18059863822935549990
10411042 1 17546163004903971330
10554248 39 18263346023860288751
10591671 39 18409736188031259215
10595046 47 18411976932678323643
106641 1 17168151161145871801
10670039 82 18270128915845986908
10730089 173 18413389830219978017
11315621 246 17488448836919109551
11796584 16 13254794646441232052
12107183 9 17689711961733591571
12236239 1 18186798080210906195
12390115 104 18130235857042422801
12403259 415 17917704747222585963
12596602 18 17458062651658159681
12670543 26 18130794443177105006
12760667 363 8502653697552241969
12788726 201 17632017433807037841
13167372 99 18335699404064308856
13685833 64 9799401248852594981
13785724 45 17617089214198198866
14251751 18 8286199444128947909
14347332 77 11023833850878026243
14528608 73 18342736321041215077
14790565 3 18411139091368742489
15048467 5 18335138695914861484
15183329 4 17917720063160326550
15188451 53 15285937900598179457
15196674 1 18340202986680452779
15778101 99 18409732875936403034
15961568 22 18334860485092820981
1601671 61 18409728465548205060
17349148 13 11527948975725018950
18335252 98 18409453605354309147
18608769 82 18339927142591016419
19611394 137 17969517076971918619
200 152 8862941680326336923
20281389 69 18333728009437709584
20645477 56 18411979170166283387
21150785 3 16056876957480194636
212847 35 18411976936456209626
21304253 335 18261396671791387708
21421861 104 17823402813464015386
22224240 67 14851606600283721497
23198884 109 15913330195862906459
23272321 79 18409728452853018827
23402539 116 18130495380309200263
23402655 69 18343297063460866327
23559900 14 17845926437380096105
245318 6 17606137292258400428
25147074 1 18336247003414880227
26918003 58 10881400928888857115
2838139 119 18412538816757175629
293599 30 18411418410087000835
3004659 81 18339643335489229290
335352 9 18411418398157037134
3472631 163 18411705426046342476
34797466 226 17703516587723255660
351380 3 10303812077301966133
3545911 37 18342738524670778323
4073 2 18040722484473053890
4340502 62 16588026788142110355
474 4 17822014237203416206
5104073 3 18113892784473125906
542803 24 18259982673667181011
59682541 35 8069738556637603654
59682541 52 17060063575354803692
59755656 520 17385439938281389378
6328613 192 18408888472882339532
636775 72 18268706285555531992
7062679 6 18408887334552040589
7808743 9 18410007754122746667
7970288 3 9078818681028223569

> <PUBCHEM_SHAPE_MULTIPOLES>
404.25
15.86
2.18
0.73
1.04
0.11
0.08
-9.79
1.79
-0.58
0.02
0.52
-0.08
-0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
894.598

> <PUBCHEM_SHAPE_VOLUME>
218

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$