5355469
  -OEChem-05042420313D

 41 42  0     0  0  0  0  0  0999 V2000
   -2.3267   -1.4796   -1.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7006    1.6468   -0.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037    0.9076    2.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8969   -2.0368    1.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5669    1.1486   -0.8926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552   -0.2916    0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -0.5763   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6524    0.6255    1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0134    0.0789   -0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5313    1.0074   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812   -0.9877    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508    1.2806    1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711   -0.3843    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819   -0.3499    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763   -0.9222    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588    0.5485   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255   -0.8020    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    0.6461   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008    1.0637   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674   -0.2866    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391   -2.8353   -1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3440    1.3200   -1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7063    0.6787   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4957   -0.1742   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2550    2.0045    1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818    0.5881   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073   -1.8521    1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904    0.8878   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758   -1.5274    1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640    1.7868   -2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1231   -0.6538    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083    0.3588    2.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8113   -2.9295   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132   -3.2057   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951   -3.4446   -2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7276    1.5961   -2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2581    1.9201   -1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6501    0.2686   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8566   -0.3968   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6555    0.9539    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5834    1.1824   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  1  0  0  0  0
  3 32  1  0  0  0  0
  4 11  2  0  0  0  0
  5 18  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5355469

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 0.08
11 0.47
12 -0.15
13 0.03
14 -0.14
15 -0.18
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 0.28
22 0.28
23 0.28
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.45
4 -0.57
5 -0.36
6 0.09
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
6 13 16 17 18 19 20 rings
6 6 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0051B7CD00000001

> <PUBCHEM_MMFF94_ENERGY>
100.7134

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 13479136796123629974
10366900 7 16343983593888008762
11089746 13 18411701019900558680
11315181 36 18131356340779220632
11370993 144 16443346451163254802
12236239 1 18409163307775917242
12788726 201 16988281967647414691
13288520 33 12535627172378661145
13540713 4 17344043420501595131
13668630 136 12319739163750493916
13675066 3 15502374539316256050
13685833 64 12679173925395342117
14341114 176 14634868639613597684
14849402 71 11675463871984426502
15064981 113 17773593819838839972
15163728 17 17984428430388052101
15183329 4 17561365050257995142
15348495 7 15502668143396804424
16110190 28 14779558910683029950
17870717 6 16415481558177115447
18335252 98 18410581699709871675
19489759 90 17131836451926818736
20511986 3 18337377306121351128
20871999 31 17132114615715716673
21033648 29 17240758527856186764
21150785 3 16200430278367125496
21267235 1 11312058755932258904
21298829 104 18262520295070859101
21307412 95 15769189753706879573
21637258 2 10303516300659185669
21756936 100 18040715891708355355
22122407 14 17968108503228896077
22224240 67 15936691485285514505
22849339 104 17560799982886152535
23198884 109 17846782888186884357
23402539 116 18341615945295752044
23557571 272 16415206658911542320
23559900 14 17131822214036263210
2838139 119 17821726147850891941
300161 21 18409448094588871794
3004659 81 14620789388624284624
34797466 226 16343697768457516000
465052 167 10807926094111161504
474 4 18334295323114957027
5104073 3 17023745757945920520
56616090 284 16702295763805873741
57724786 102 16877952684755307044
5924683 9 15936987351985380963
59755656 520 17748543757660118275

> <PUBCHEM_SHAPE_MULTIPOLES>
443.98
16.83
1.82
1.64
18.56
0.97
-0.34
-9.21
5.51
-1.99
0.47
-1.6
0.01
-1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
947.014

> <PUBCHEM_SHAPE_VOLUME>
247.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$