162613323
  -OEChem-07312409073D

 32 33  0     0  0  0  0  0  0999 V2000
   -5.9737   -0.9895    0.2942 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9766    1.1116    0.8528 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8797    0.5491   -1.2397 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -2.8448    0.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491   -1.5486   -1.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    3.1917   -0.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846    0.0816    0.2829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299    0.1138    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864   -0.5419   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153    0.1791    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753   -0.7147   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494    0.9844    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031   -0.7240   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420    1.0170    0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958   -0.6913   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715    0.7130   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514   -1.6110    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5217    0.8987   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016   -1.4253    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867   -0.1704    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4042    0.2146   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    2.2068   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6895    0.7195    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370    1.6426    1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171   -1.4237   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7850    1.7018    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128   -1.3474   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    1.5416   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096   -2.2492    0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3399   -0.0415    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033    2.2910    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799   -3.4556    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5 11  2  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 12 14  1  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 26  1  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 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  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
M  END
> <PUBCHEM_COMPOUND_CID>
162613323

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.34
10 -0.14
11 0.54
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.09
19 -0.15
2 -0.34
20 -0.15
21 1.16
22 0.42
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.06
32 0.45
4 -0.53
5 -0.57
6 -0.57
7 -0.55
8 0.12
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 donor
6 8 10 12 13 14 15 rings
6 9 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
09B1484B00000001

> <PUBCHEM_MMFF94_ENERGY>
59.3744

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17822868476550674626
10411042 1 17976255743601021522
10554248 39 18058723586296063397
10595046 47 18412544319016255817
10670039 82 17202782427109467936
10835480 77 18333444336091890709
10906281 52 17845951675282822251
10912923 1 18202566151185499195
10937287 8 17613166582502672684
11045977 3 17967821565390635250
11287383 113 18261111880994299139
11724838 91 18342731944949705286
12107183 9 17620477900343797435
12166972 35 18408326575185336772
12236239 1 18272368663653865703
12403259 118 18269832017346090176
12403259 415 17676763201844345582
12596602 18 18408041818990450419
12616971 3 18341603820065271814
12788726 201 17561092379785056329
12838862 33 18268414893683931312
13073987 5 18335988593245148155
13167372 99 18340488867840474249
13167823 11 18341048515074639235
13533116 47 17895191057080622522
13785724 45 17837212567618692094
13878862 14 18190718938881674100
13899415 154 17346603005939704681
13955234 65 18260261911520358138
14341114 328 18272651250979893111
14461889 52 18115027544554498315
14528608 73 18201440310975941596
14848160 23 17748829605308726739
15142526 21 18191584366554986184
15342168 16 18189056563605731476
15348495 7 17968099741515789083
15475509 35 15937232432253315712
16079462 125 17458333140050446277
17492 89 18125722288089608906
17844677 252 18334860468081373085
18681886 176 17917990556211739890
19377110 9 18059586762868565891
19427546 62 18262238932242793770
19489759 90 16515684416930493333
200 152 18343580716544847043
20157964 124 18335419066863417988
20511986 3 18272072895057694477
20567600 234 17604435213861499108
21033648 29 17022891359241825597
21033650 10 15912790326562658850
21065198 48 18270965626539614634
21150785 3 18343291592648094517
21267235 1 18343026549636411894
21315763 129 18261951847574655220
21344244 78 18196916817771804186
21641784 216 17203343190434094769
21859007 373 16951390049837347037
22149856 69 17417828231580382587
23081809 10 17846214437076442095
23402539 116 14707207717387326639
23522609 53 17773619220407713113
23536379 177 18260265218644538931
23559900 14 18408041818594688154
23590187 90 18260263049090182748
23845131 108 18116151259151291946
239999 70 18342745074770770206
245318 6 17825684514618956540
2916195 48 17894908555538019429
29717793 49 17917997148706717812
300161 21 18410848867543441959
3004659 81 18130228160118162606
3472631 163 18058454377783327660
34797466 226 14979672247056603872
3545911 37 18408042913959086814
397830 11 17532104950046756257
4073 2 18040722514495367027
4340502 62 18040715878823655010
474 4 18336266829658404712
5104073 3 18187644747145836602
5283173 99 18042396933682507429
542803 24 18272089379326682339
57483677 85 18408886239614812022
633830 44 18341053008169386158
67856867 119 18412259549652053072
7495541 125 17917422133842158539
8272917 22 18409167706191661086
8988823 20 18040992908704178570
9971528 1 17458631090110176190
9999458 23 18334013891952959166

> <PUBCHEM_SHAPE_MULTIPOLES>
408.34
15.09
2.15
0.95
11.22
0.49
0.05
4.14
-0.62
-3.89
0.08
0.47
0
-1.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
886.713

> <PUBCHEM_SHAPE_VOLUME>
221.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
