105102
  -OEChem-09272321023D

 32 34  0     0  0  0  0  0  0999 V2000
   -0.5859   -0.8615    1.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306   -0.0165   -1.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684    1.0109    0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712   -0.5018    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778   -1.1353    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    0.9327    0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -1.3551    1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276   -0.4560   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0775   -0.3011   -0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419    1.7245    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935   -0.8457   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659    1.1710   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789   -0.2571   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197   -0.7437   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6362    0.2945   -0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866    1.3401    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299   -2.1471   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630   -1.2480    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051    0.8820    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    1.4954    0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -2.4055    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957   -1.3369    2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    0.2330   -1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497   -1.4448   -1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -0.4804   -1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0933   -0.6340   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371    2.7976    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464   -1.8679   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618    1.8083   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407   -1.7228   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7088    0.2824   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274    2.3326    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
105102

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
10
7
17
9
12
11
4
15
8
16
3
13
6
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.56
10 -0.29
11 0.74
12 -0.29
13 -0.04
14 -0.15
15 -0.15
16 -0.01
2 -0.56
27 0.15
29 0.15
3 -0.28
30 0.15
31 0.15
32 0.15
6 0.14
7 0.28
8 0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00019A8E00000001

> <PUBCHEM_MMFF94_ENERGY>
24.2165

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.49

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18261664896736357413
10980938 120 18261104154126535602
11132069 177 16877662383167108507
11471102 20 18410292510802436012
11543360 7 17988639748162088183
12162725 195 18273496754088987881
13675066 3 17530970155188517279
14252887 29 15430039811933025562
14415576 193 18272090495786083940
14911166 2 15051733101090597902
14993402 34 17131841984124173428
15309172 13 16732982024618634035
15375358 24 15357690873516180831
15775835 57 18335421249007510721
17834072 33 18412258463141430327
18186145 218 18333446534529317390
19026448 5 18342170059789646223
19862831 5 14692576511296788231
201361 129 18262518074408457274
20233049 118 16988838354785091546
20279233 1 14129060296850442427
204376 136 17313107479115579387
20645476 183 17560796679866163678
20645477 70 18271810086083160318
20671657 53 14117519830873319322
21119208 17 17489590060393329556
212847 35 18334857195215975672
21503847 285 18335140873458369700
21652331 79 18410855460519045645
22485316 2 8142085355765173181
22646028 28 10447923971327732021
22854114 111 18259700081962037202
22854114 59 17530682108669127133
22892500 29 18409447003403570820
231179 274 18335697226204776812
23402539 116 18201995521339968077
23402655 69 18272371970757727516
23419403 2 14947261178585691630
23557571 272 18269283533132723715
23559900 14 18201438030654509398
25 1 18407760343987157978
26918003 58 11169904004871482364
276578 36 17240197733891607978
3060560 45 17918276454761945478
4028521 119 18408316671106504509
4047638 21 18408325488542227906
474 4 18114744952949742964
4990 188 18272093790168535294
5104073 3 18411699893885762027
633830 44 18408039615176121495
7364860 26 18264767662404142898
7495541 125 17203040902420029739
77779 3 18341895199151995303
8272917 22 18200881664548277974

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
8.58
1.48
1.02
4.25
0.35
-0.02
2.4
1.06
-0.56
-0.25
-0.25
-0.17
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
665.453

> <PUBCHEM_SHAPE_VOLUME>
170.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$