5473050
  -OEChem-04262417013D

 32 33  0     0  0  0  0  0  0999 V2000
   -4.6960   -1.6769   -0.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754    2.9596    0.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4130   -0.5982    0.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    0.0432    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3607    0.2886   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183   -0.9828   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602   -0.2773    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017    1.3639    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795   -0.6799   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    0.5997   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628    1.6668    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018    0.6449    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051   -0.8269    0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782    1.1065   -0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669   -1.1246    0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400    0.8088   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0843   -0.3067    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1953   -3.0086   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382   -1.9956   -0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592   -1.3154    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031    2.1843    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175    1.6241   -0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643    0.8739    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321   -1.4799    1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.9796   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013   -1.9939    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500    1.4492   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6469    2.9850    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0608   -3.6715   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656   -3.3140    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859   -3.1389   -1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5403   -1.4021    0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  1  0  0  0  0
  3 32  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  2  0  0  0  0
  5 14  1  0  0  0  0
  6  9  2  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5473050

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
1
2
5
3
4

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 3 donor
6 4 6 8 9 11 12 rings
6 5 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
16

> <PUBCHEM_CONFORMER_ID>
0053831A00000006

> <PUBCHEM_MMFF94_ENERGY>
62.044

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18335703875257002796
10616163 171 18411419518389562431
10680689 15 18410862061783052865
10912923 1 18113898252124443272
11045515 52 17967808397116195757
11046707 91 18271243919446750987
11056379 131 18341620321472015247
11315181 36 18334857225359861508
11545043 162 17988921167620579394
12107183 9 17758953723456188050
12236239 1 18187085057014245204
13167823 11 18408322189891494854
13288520 33 18412826906437059807
13583140 156 17632566137395927654
13675066 3 17918269844654321542
14508225 48 18339628058496221301
14528608 73 18187935014606150684
15042514 8 18339364175668663731
15196674 1 18409449193805451108
15250474 111 18334282154814267162
17834072 33 18334015016717016572
17844677 252 18341337759805430944
17857418 61 18261104184376176346
18681886 176 18412261766572355736
18927931 339 18412552032883352511
19489759 90 18343580720228021025
200 152 18261392277628276315
20281475 54 18261666004753055882
20300324 65 18409168839751654393
20645477 56 18341897329967847393
20645477 70 17967810527467407930
21033648 29 16558454306305779034
21054139 6 18260543459537951090
21065198 48 18334574625175345042
21065201 7 18343580711891209674
21267235 1 18335991929617358138
21426921 1 18412262831371057401
21709351 56 18113615681836068420
22646028 1 18334856130058584182
2297311 6 18130798870665888373
2306618 200 18130795538451872641
23081809 10 17894916218228849004
23402539 116 18409163316122986125
23402655 69 18261394412722940012
23557571 272 18060144214963537557
23559900 14 18340758355853475777
300161 21 18259979349578927544
34797466 226 17703520999287924788
3545911 37 18341614767662556880
4214541 1 18409729543057547109
474 4 17314519321393199620
5104073 3 18413389856042400280
542803 24 18341614802491748164
559249 180 18337105666461772034
573450 72 18336540542975064464
6327066 14 17972593282905824301
633830 44 16950570939001579080
67856867 119 18335420235612052476
7062679 117 18409168835187889030
7495541 125 17845935242453169872
77779 3 18409450271725950976
9709674 26 18408612452266187978

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
13.23
2.26
0.73
9.95
0.17
0.01
3.1
0.51
-4.15
0.04
0.33
0.01
-1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
757.978

> <PUBCHEM_SHAPE_VOLUME>
195.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$