5284627
  -OEChem-05102423403D

 43 45  0     1  0  0  0  0  0999 V2000
    3.4330    1.8092    0.0030 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010   -2.5125   -0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457   -0.5604    1.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538   -1.9764   -0.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0232    0.9332   -1.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448    1.1766    1.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733    0.6140    0.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946    3.0503   -0.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5261    1.7223    0.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0475    1.3696   -1.5362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815   -1.1380   -0.7259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0283   -0.3362   -0.4116 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4553   -0.7839    0.0910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1724    0.0423    1.0467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8495    0.4276    1.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124   -3.0506   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9270    1.7346   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637    0.3742   -0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -3.8913    1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116   -3.8875   -1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3079    1.7271   -0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848    3.1555   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -1.1068   -1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9205   -0.8799   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6327   -0.7748    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    1.4081    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    0.5178    2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659    1.2880   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    0.1195   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -4.2918    1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -3.2869    1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4094   -4.7190    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -4.7018   -1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258   -3.2730   -2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164   -4.3060   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7169    0.7114   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2622    2.0987   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0186    2.3341   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226    3.7877    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    3.6057   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838    3.1674    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852    0.4948   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4181    1.4921   -2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284627

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.62
10 -0.98
11 0.28
12 0.28
13 0.56
14 0.28
15 0.28
16 0.56
17 0.56
18 0.28
2 -0.56
3 -0.56
4 -0.56
42 0.42
43 0.42
5 -0.56
6 -0.56
7 -0.46
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 acceptor
1 9 acceptor
3 16 19 20 hydrophobe
3 17 21 22 hydrophobe
5 2 4 11 13 16 rings
5 5 6 12 14 17 rings
6 3 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0050A31300000004

> <PUBCHEM_MMFF94_ENERGY>
60.4734

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.581

> <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 17036995061253692228
11045515 52 17112688748907624694
11725454 13 17242143826618239181
11833330 49 17761763370586011459
121448 382 18129930308040645357
12173636 292 18339639061347527380
12293681 4 16677836813839734017
12592029 89 18338797806087396531
12730499 353 18337118852454463017
12788726 201 17830732419677409678
13004483 165 17547565337526723006
13134695 92 17542501639656347535
13140716 1 18409727322765242082
13681431 1 17764872394469689682
14181834 199 17626360352072106715
14508225 48 17406543088338838734
14648413 74 18048316648292914617
14790565 3 18196094567779445649
15163728 17 18263663808580196796
15463212 79 18192414471937520400
16945 1 18051978013466016419
17134986 127 18410572872992473940
1813 80 17123116001816400687
18186145 218 18202295709869287604
18785283 64 18193006919451854857
19765921 60 18130784551345085433
19930381 70 18338511946260871629
20101258 96 17326342519965355824
20510252 161 18125441066462630090
20600515 1 16972465759122206427
21285901 2 17698739325448843910
21304303 282 17767359760517916566
21524375 3 18412259558020324546
21731228 192 18408889559244749672
2255824 54 18052532171695346375
22907989 373 17907590472844638628
23419403 2 17541147157168392347
23557571 272 17691970788214129212
23559900 14 17978780217649057935
3091708 16 9409142760015250210
3187 122 16901276847826675456
350125 39 18411147947496517106
3729539 64 18051161128219842558
474 4 18338789001372758633
532947 4 18198345048911570758
7364860 26 18194961829498203669
81228 2 17764314237778931194
84936 182 18200306598492095240
9981440 41 18336254674489871265

> <PUBCHEM_SHAPE_MULTIPOLES>
404.66
6.05
4.69
1.34
0.51
3.09
0.19
-7.44
-1.02
-3.7
-0.59
-0.03
0.26
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
839.711

> <PUBCHEM_SHAPE_VOLUME>
237.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$