101998819
  -OEChem-09042102503D

 31 30  0     1  0  0  0  0  0999 V2000
    0.4168    2.1267    0.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211   -0.3058   -0.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347    0.3077    1.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274    0.7312   -0.0668 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7251    0.4928   -0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766    0.2942   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0195    0.9652   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096    0.1137    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031    0.2013    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -1.2193    0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834   -0.5286    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670   -2.1935   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3194   -0.9858   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    0.2060    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829    1.0546   -1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795   -0.5622   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913    1.0396   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312   -0.6740   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234    1.9883   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7281    0.6215    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090   -1.3881    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104   -1.4265    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195    2.2425    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9669   -1.2987    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4613    0.4028    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552   -2.0880   -0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8487   -3.2232    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476   -2.0399   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5356   -0.2334   -1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0493   -1.9069   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2260   -1.1658    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101998819

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
63
47
57
51
39
13
33
14
32
3
46
26
11
54
27
25
35
60
50
9
30
48
61
2
16
34
37
64
66
49
12
41
29
45
59
31
23
8
44
56
19
65
22
15
43
20
55
28
5
52
53
18
21
7
10
17
6
42
38
58
62
24
36
40
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 0.28
19 0.15
2 -0.43
20 0.15
23 0.4
3 -0.57
4 0.28
5 0.14
6 0.06
7 -0.29
8 0.66
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
061460E300000001

> <PUBCHEM_MMFF94_ENERGY>
8.3462

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11858739 19 18411413986750877119
11987891 38 18260268581308831299
122479 349 11095868389742291524
12251169 10 17561357401095294656
13237642 15 13614521891908242415
13533116 47 18343864415740045875
13690532 89 18412262852629557655
1420 369 18342459214109957286
14251710 61 18335985247138966438
14251717 144 18333730221414562290
14252887 29 18409166606600678258
14350558 41 18040721355286284596
14415576 193 9295020062837763482
15477762 27 18113900459895888916
177051 138 18410012105114430462
17834072 8 17749382625366214751
20279233 1 16877946053146290824
20432913 95 18408888433921224210
20645477 70 18186800292351191606
20671657 53 17386002837016572708
20871999 31 16153710864817952366
21119208 17 13840261498376744920
21354914 88 18335419049831384767
21501925 9 18342175570264121092
21652331 79 10303817579234576899
22079108 93 11455882581747488317
22485316 2 18336545009915073469
22959321 54 9655576322755617886
23402539 116 18343861130981380709
23402655 69 11169919381265975466
23557571 272 14907919179538557993
31174 14 17988349438991752192
32948 21 15574982945281536503
4047638 21 10807937076553209052
42 15 18343021073104404767
4463277 69 18334575715912766534
4990 188 16588020242933483083
5374978 207 16773798103765068523
573450 72 18060140916802863019
58051976 378 17458637752263932724
59391676 29 18411139130076124190
94968 8 18186804639333024154

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
10.02
1.64
0.97
7.55
0.3
0.09
5.77
-0.21
-1.81
-0.04
0.09
-0.01
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
465.422

> <PUBCHEM_SHAPE_VOLUME>
156.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$