2217709
  -OEChem-05082406453D

 37 39  0     0  0  0  0  0  0999 V2000
    0.7630    0.9535    0.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4606    1.8582    1.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089   -3.2440   -0.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301   -3.0815    0.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -1.0946   -0.0337 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328   -3.0908    0.0543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583   -0.4476   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1386    0.7933   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778   -0.2662    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745   -0.9969    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627    0.8153   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757   -1.0990    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4708    1.4594   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0089    1.4392   -0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220   -0.4759    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321   -2.5142   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -2.4702    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -0.2919    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7632    2.3044    0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673    1.1398   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360    1.9174   -1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854    3.2408   -0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948    3.1515    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    1.3292   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7357   -2.0432    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5269    2.0925   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2599    0.7066   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898    2.4211   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8918   -0.9799    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   -4.1072    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656   -0.8221    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7593    1.6918    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7472    2.7757    0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0165    3.0960    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868    1.5964   -2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    4.1464   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6837    3.8765    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 19  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2217709

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
9
5
8
7
2
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.03
11 -0.15
12 -0.15
13 0.14
14 -0.15
15 -0.15
16 0.69
17 0.62
18 -0.11
2 -0.28
20 0.09
21 -0.15
22 -0.15
23 -0.01
24 0.15
25 0.15
28 0.15
29 0.15
3 -0.57
30 0.37
31 0.15
35 0.15
36 0.15
37 0.15
4 -0.57
5 -0.24
6 -0.49
7 0.12
8 -0.14
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
5 2 20 21 22 23 rings
6 5 6 9 10 16 17 rings
6 7 8 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0021D6ED00000001

> <PUBCHEM_MMFF94_ENERGY>
79.2003

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.673

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18334585641851356092
10411042 1 17690279309481147126
10670039 82 17901112129244295228
10871710 139 17761214718747673358
12107183 9 18191848211208412056
12173636 292 18122339353014242606
12390115 104 18267601267119753381
12403259 226 17899692358420331111
12730499 353 18409739469106562137
12788726 201 17398400109676505580
12925494 130 18121495748941004241
13140716 1 18335696139504327970
13583140 156 16734361898757798184
138480 1 18121778335865026646
13878862 14 18191004730738542413
13955234 65 18336827481313888059
13965767 371 18115851045005655268
14123255 52 18338796831061254772
14251764 75 18266470969124721433
14468879 13 18188214320007029785
14790565 3 18338524144015640165
14848178 96 18412262843887110081
14955137 171 18191298287431928242
15196674 1 18409730630380631191
15342168 16 18408886252441958229
15475509 35 16588587474779609947
15475509 8 17483981284287699918
17834072 32 18410293652852676413
17980427 23 17984105307034331130
18681886 176 18197770007976715498
18785283 64 18335421205899569227
19427546 62 18409730626207048159
20510252 161 17837216235509297586
21860390 5 18128819633946043494
23227448 37 18195808702538790509
23558518 356 18116429439123565418
23559900 14 18339357461706261418
283562 15 17833542770997552706
3178227 256 18191598453436066819
335352 9 18410855435112979294
350125 39 18336830779859333492
474 4 18410292497543286633
5048184 11 18338236093079580340
5104073 3 18333734589997241475
6034566 193 18046367467491105389
633830 44 18271806804864757277
7064713 232 18263639743962917588
7364860 26 18338795624676688982
7808743 9 17903639932194095036
8272917 22 18269558251925054103
84936 182 18343862212543103616
9981440 41 18192987343154658386
9999458 23 18262238802766241999

> <PUBCHEM_SHAPE_MULTIPOLES>
439.89
10.24
4.19
0.85
10.22
1.13
0.01
-9.36
0.95
-3.72
0.13
-0.08
-0.47
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
966.144

> <PUBCHEM_SHAPE_VOLUME>
235.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$