14899645
  -OEChem-04202402243D

 36 36  0     0  0  0  0  0  0999 V2000
   -4.6962   -0.8056   -0.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -0.3524    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713   -0.0780    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692    0.5849   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434   -1.0389    0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3369    0.2889   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929   -0.7538    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2655    1.1963   -0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023    0.1403    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -1.3892   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444    0.4047    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660   -1.1246   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763   -0.2276   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756    0.0478   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294    1.3991    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8041    1.7080   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1016   -0.2281    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -1.3935    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148   -0.1765   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2256    0.9591    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6409    1.6261   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6913    0.4734   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771   -2.0765    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180   -0.9681    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5270    0.4230    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5653   -0.7556   -0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3097    0.9687   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1233    1.0607   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0843    2.2487   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200    0.6336    2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -2.0870   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683    1.0836    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395   -1.6237   -1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    2.1602    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1802    2.6991    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991    1.0004   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  2  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14899645

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
57
38
23
6
55
52
16
62
40
4
10
58
49
36
9
29
50
42
15
2
24
26
13
39
34
54
8
60
3
31
32
30
41
51
46
27
20
17
14
33
22
56
44
19
11
25
35
7
61
45
18
21
5
12
37
53
28
59
48
47
43

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 0.09
14 0.47
15 -0.14
16 -0.3
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
5 0.14
7 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 16 hydrophobe
1 8 hydrophobe
5 2 3 4 5 6 hydrophobe
6 7 9 10 11 12 13 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>
00E359BD00000001

> <PUBCHEM_MMFF94_ENERGY>
30.5116

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 13551474787365227900
100836 57 18113339708833802204
106641 1 15719684216469075417
10730089 173 18412545392652987436
10968037 39 17203611514568376020
12236239 1 18409164407482730410
12555020 224 14117511052097238581
12670543 26 17275106089558911524
12714333 28 18412825781144974856
12954195 1 16128384722621128665
13288520 33 11384110843642641889
13668630 136 13183016319708970916
13760787 19 18340196411244213395
13862211 1 11455890261107042596
14251752 14 18201999889780552830
14251764 18 15936419965135517572
14341114 176 14129057011485258598
14911166 2 17203320101069069131
15048467 5 18334292033581237285
15183329 4 17774727476572416008
15716309 27 9007054660625446368
17834072 8 17418089914608853489
17870717 6 16630531747255679958
1813 80 10663828520223571442
187816 3 17060338521891754442
19784866 240 11959728287269606632
200 152 13614526259731798010
20281389 69 17675920989434625340
20526848 3 18334017168195529708
20645476 183 18342450469825737047
20735858 18 13767931204460567705
20871999 31 18130777997446914647
21267235 1 17417808504758408839
21637258 2 11095879341798074372
22224240 67 15791734100845307681
23379529 103 15335418217022954469
23402539 116 17917987278428889700
23402655 69 18272086071911798634
23559900 14 16701729553803658634
26918003 58 8790885189773042771
2838139 119 18187080663416176332
293599 30 18411135822708342802
300161 21 18272367586408378210
351380 3 10952052234780825020
42 15 8214142971140989074
465052 167 10303519641405283384
542803 24 18114178640479624698
59682541 35 14273750563630525813
59682541 52 18059306357892970286
59755656 520 17675922110305305194
69474 34 14923947872716959342

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
15.94
1.4
1.02
20.07
0.22
0.12
9.63
-4.48
-0.97
-0.21
-0.11
-0.08
-0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
647.595

> <PUBCHEM_SHAPE_VOLUME>
191.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$