53384058
  -OEChem-04242403003D

 30 32  0     0  0  0  0  0  0999 V2000
    1.1935    1.7174   -0.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    2.0399    0.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    0.5923   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   -0.2895    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    1.8859   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179    0.4245    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733    0.2273   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177   -1.5707    0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814   -0.0438    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9313   -1.0602    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -1.9541    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.8205    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914    0.1583    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454   -1.0456   -0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651    0.7390    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735   -1.6689   -0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0930    0.1158    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1473   -1.0881   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862    2.7097   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210    2.1108   -1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3235    0.9194   -0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731   -2.2686    0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133   -1.0600    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701   -1.3741   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533   -2.9531    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531   -1.5151   -1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8423    1.6742    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0166   -2.6040   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0070    0.5673    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1035   -1.5728   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53384058

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
8
5
2
6
4
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 -0.15
11 -0.15
12 0.47
13 0.09
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.14
30 0.15
4 0.03
5 0.42
6 0.05
7 -0.15
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
5 1 3 4 5 6 rings
6 13 14 15 16 17 18 rings
6 3 4 7 8 10 11 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>
1

> <PUBCHEM_CONFORMER_ID>
032E937A00000001

> <PUBCHEM_MMFF94_ENERGY>
57.6659

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.461

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18272647965751846527
10616163 171 18270964651920246199
11045515 52 18186800275266885437
11046707 91 18201999932672203587
11471102 20 18186524319480690652
11796584 16 18060703879177280895
11806522 49 18409166606526838056
12107183 9 17763748689253894377
12236239 1 18342741814309661409
13167823 11 18412263943324488423
13288520 33 18272371957888403111
13675066 3 13614527363485359849
13760787 5 18408325510270245965
13862211 1 18260827047991843402
14251764 18 18201725059629945731
14252887 29 14476969982013840180
14576447 43 18409166619374998574
15183329 4 18335688418223599445
15188451 53 15482094090613198839
15196674 1 18411418410097426851
15242433 33 18410576193044398071
15477762 27 18334858307928802084
15788980 27 18261111868051283873
17357779 13 16950276304197464940
17492 89 18339925913555370087
17834072 33 18410294718125586300
17857418 61 18411975858255972187
1798214 20 18409727369835626959
1813 80 18115036220404039510
18186145 218 17240479238901388985
18681886 176 18201435913519968834
18915474 69 18411979204125179575
19422 9 18412826910774056155
19489759 90 16128377048073706931
200 152 18410293614150231697
20281475 54 18341609352193846427
20612939 158 18187086186611938180
20645477 70 18259987071924922530
21250096 35 18343580741729114361
21267235 1 18411146826472856763
221357 26 18040425590937835629
221490 88 18189623915230639995
22646028 1 18413107255683848539
22646028 28 18413387639860367191
23402539 116 18411979144090544053
23402655 69 18261392208850991764
23557571 272 16988574441771872912
23559900 14 18340199795045277736
23596394 208 16153699882576176370
2871803 45 18040714745099643794
29717793 49 18272088297000237981
3004659 81 18408319986346347311
3411729 13 16629104667384375216
351380 3 18412544305762491511
4214541 1 18411700950664143161
46194498 28 17168144584722825734
465052 167 18271812353836312191
4921388 177 16588312743307936795
5104073 3 18343304790249158723
5281201 14 17385721391640318989
559249 180 18341047420274528167
573450 72 18059858355151882145
602551 16 16343413016067376294
633830 44 17312821585034330353
67856867 119 18340764961497482552
7495541 125 17632854256913885968
76465 3 18261385590907664962
77779 3 18409450306164732717
9709674 26 18409456859963644794
9971528 1 18261108599692402836
9981440 41 17400638723614428177

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
11.71
1.92
0.81
4.23
0.07
0.03
-4.29
0.65
-0.78
0.09
0.15
-0.05
-1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
793.75

> <PUBCHEM_SHAPE_VOLUME>
192.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$