5273465
  -OEChem-10091915173D

 31 31  0     0  0  0  0  0  0999 V2000
    2.1173   -0.0414   -0.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    2.0731    0.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297   -0.6549   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8714   -0.1592   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    0.4872    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8611   -1.3080   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701    0.2033    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1061    0.8675    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316    0.8149    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    0.1360    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115   -1.1523    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    0.9955   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787   -1.7313    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0287    0.4165   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1872   -0.9468   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479   -1.1729   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484   -1.3990    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0415    0.3708    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564    0.5551   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863    0.9910    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    1.2134   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7245   -2.0229    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7390   -1.8422   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8873   -0.9302   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208    1.8957    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247   -0.9361   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -1.7963    0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6541    2.0587   -0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036   -2.7918    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8921    1.0271   -0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1740   -1.3973   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5273465

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
30
6
13
4
28
10
29
21
5
15
17
2
18
14
22
19
11
16
26
25
24
27
8
9
20
3
23
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
5 0.28
7 0.03
8 0.71
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 6 hydrophobe
6 7 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0050777900000001

> <PUBCHEM_MMFF94_ENERGY>
28.5332

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 9151170961488059626
10291535 26 14764077692970347531
10354089 29 12607403295903702626
10803635 8 18040709247320082375
10968037 39 18335140899296381390
11128504 68 16588030138474836374
11315181 36 18272654549424943553
12091667 2 17313107427597064180
12555020 224 18338507630150931735
12596602 18 13398631632606267062
12714333 28 13695870329156997270
13288520 33 18410293609992349429
13533116 47 13686311141174886612
13740256 8 18411139160267196936
13862211 1 18343300375096929550
13897977 58 9583522018846929987
13964095 4 18040995107685112829
1420 363 18060422408980613134
14251718 22 18259985985487795300
14251731 8 18334292058986816911
14251752 14 17603857862993192188
14252887 29 17203619164052817190
15048467 5 8862943874964908926
17834072 33 18334579079109425532
17834072 8 18333724715756579629
17834076 25 14779547881106591338
17844677 252 18412832390931429480
200 152 17988924487683007385
20374829 77 18334856112894597704
20767249 213 9151170952491988566
21267235 1 18333736849266245427
22224240 67 16415189080180248198
2297311 6 18334579036033190925
23035841 295 18335139769899460642
23402539 116 18113334202253264308
23559900 14 18338509858774734577
26918003 58 17989207048943513633
3004659 81 18186520999787410478
335352 9 18409445878565433181
351380 3 18412260640742752502
4214541 1 18409448077055951365
42788 4 18409448081450840148
465052 167 18202285797538267598
5104073 3 18270966846489805257
54446538 1 10807927168048261754
559249 180 18409728439688723959
57483677 66 18335417959257877234
59682541 35 18201707472113513058
9709674 26 18046628077753374091

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
15.73
1.53
0.64
19.01
0.03
0.01
6.73
1.39
-0.51
-0.09
-0.09
0.01
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
597.585

> <PUBCHEM_SHAPE_VOLUME>
174.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$