15365359
  -OEChem-04262405103D

 32 33  0     0  0  0  0  0  0999 V2000
    2.9619   -1.3879    0.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0943    2.2284   -0.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6933   -0.1480   -0.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9729   -0.3398    0.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066   -0.1604   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5527   -0.1571   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426   -1.3246    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243    1.0241   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937   -0.3830   -1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928    0.0721    1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592    0.9820   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120   -2.6668    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5873   -0.3798   -1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865    0.0754    0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338   -0.1507   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7494   -0.2880    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120    2.9116    0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3951    0.0926    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257   -0.5627   -2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040    0.2386    1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675    1.8677   -0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793   -2.6658    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -3.0434    1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -3.3781   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859   -0.5564   -2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044    0.2574    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332    3.3152    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3031    2.2922    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583    3.7570    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2028   -0.6945    1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4648    0.0598    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1838    1.0920    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15365359

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.23
10 -0.15
11 -0.14
12 0.14
13 -0.15
14 -0.15
15 0.08
16 0.71
17 0.28
18 0.28
19 0.15
2 -0.36
20 0.15
21 0.15
25 0.15
26 0.15
3 -0.36
4 -0.57
5 -0.03
6 0.03
7 -0.06
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
00EA74EF00000001

> <PUBCHEM_MMFF94_ENERGY>
71.8103

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18267867181693701292
11471102 20 18335419079753588188
11578080 2 17485325007698151265
12236239 1 17917711300947066159
13140716 1 18264481961996816578
13538477 17 17774998037894991343
13583140 156 18409167715103154111
14115302 16 17346598620772683735
14251717 144 18408885135349508306
15048467 5 16630521852178550722
16945 1 18336813264866396054
18186145 218 18340195388350491391
18785283 64 17970072355338886093
200 152 18412541007601790707
20344682 1 17385723586405926462
20645476 183 17988639735878618783
21041028 32 18267018345467717656
21267235 1 18340215115378108662
2255824 54 18340768259741936188
22854114 111 18341049717839418893
23175994 123 18186524284873156116
23402539 116 15051727573673559065
23557571 272 14907914755294884449
23559900 14 17968376844680048081
23598291 2 18058719342551863613
25 1 18333726927095284494
26918003 58 18261115175366084243
2748010 2 17977389661778327524
3060560 45 18410853274211744326
3286 77 18261956370269708879
350125 39 17758686924546237986
474 4 18055905735019620000
7495541 125 17023191555959691500
77492 1 17989485229580185359
81228 2 16533943739554381338
8272917 22 18339932511125822415
84936 182 17627785641180278273
9981440 41 16907473665354013952

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
8.25
2.07
1.06
4.89
0.68
0.16
-0.57
-1.01
-1.78
-0.37
0.84
-0.02
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
742.152

> <PUBCHEM_SHAPE_VOLUME>
193.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$