53762683
  -OEChem-04262404323D

 36 38  0     0  0  0  0  0  0999 V2000
    2.3891    1.8462    0.7281 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678   -1.3331    0.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845    3.1518    0.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3086   -1.9545    0.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999   -0.2281   -0.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.0387   -0.6216 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928    0.4695    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514   -0.3916   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949    1.1964   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889    1.2115    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    1.8980    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6485    0.1727    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9885   -1.5918   -1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1549   -1.0213   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   -1.8937   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278   -0.0619    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924    1.8506   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734   -0.0568   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699   -0.6960    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9346    1.2165   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3683   -0.7180   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2533   -0.3979    0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5254   -2.7072    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2386    0.8880    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3586   -2.2803   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428   -2.8198   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900   -0.5748    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034    2.8399   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319   -1.6851    0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7812    1.7313   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3255    0.5646    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8948   -0.2915    1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2684   -0.8044    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3167   -3.6618    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8869   -2.9028   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2794   -2.1692    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  2  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5 21  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53762683

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
10
11
4
9
5
7
15
3
8
16
14
13
2
12
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 0.09
11 0.57
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 0.09
19 -0.15
2 -0.36
20 -0.15
21 0.63
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 -0.57
30 0.15
4 -0.43
5 -0.57
6 -0.57
7 0.04
8 0.23
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 acceptor
5 1 6 7 8 9 rings
6 10 16 17 18 19 20 rings
6 7 8 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
03345A7B00000001

> <PUBCHEM_MMFF94_ENERGY>
73.7637

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.595

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18342444956020730376
10165383 225 9511462229595300304
106641 1 18059848490086841642
11578080 2 16485263266853029770
11796584 16 18263077725816412964
12166972 35 17676210190508739252
12516196 113 18272087184582777784
12623949 98 17560252310458372878
12633257 1 15482382118992616581
12760667 363 18342175566638917301
13288520 33 18335420162713269597
13402501 40 18412265029824912590
13685833 64 18411420622047827963
13740256 8 18410857654956982181
13955234 65 18057882652626346880
14123256 34 18341902891322670286
14251751 18 18408044026498035055
14294032 229 16734374999400504837
14341114 328 14548734019263378103
14528608 73 8070035428750290585
14848160 23 18410853256820507950
14849402 71 16414902180464580328
15183329 4 14562524085546238611
15352361 1 18411421708880230093
15927050 60 17552915535817959164
17492 89 18053383198370260782
17780758 139 17988647376693860697
19489759 90 17822010882891980391
200 152 17846212220166818904
20028762 73 18343584057639994318
20281389 69 10303809878436985686
20374829 77 18335139769630454569
20403669 9 18411422795296173815
20567600 70 18409729594729186058
21033650 10 17023178272069645573
21049683 271 18340490058464774184
21054139 6 17822009792197459178
21130935 74 18270962337391712186
21267235 1 18410860961981267969
21623969 137 18060701676238807742
21682296 61 18412549838508530811
22224240 67 16988554715382467838
23198884 109 15357698574239444879
23402539 116 18261671480731064668
23424784 1240 18200886071237744230
23522609 53 18121252897824406253
23559900 14 18409439267782939945
3004659 81 17968094235394316212
329604 57 18408328782919443580
335352 9 18408038503887523789
3421961 26 18342458196287247193
4073 2 18339927000239533672
4325135 7 18261114085024711212
439807 62 18186804695035801803
465052 167 18272092712316204398
5104073 3 17843398489150753626
5718773 13 18408882949232656603
59682541 35 18201428195885770706
59682541 52 13551736419070876610
59755656 215 18333729091943872675
6138700 20 18333731325806739363
636775 8 18270410391545423654
9709674 26 18262803007392899873

> <PUBCHEM_SHAPE_MULTIPOLES>
448.72
17.04
2.56
0.87
0.25
0.32
0.01
-12.73
-2.23
1.77
-0.06
-0.25
-0.12
1.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
970.533

> <PUBCHEM_SHAPE_VOLUME>
249.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$