5318979
  -OEChem-05032421133D

 32 34  0     1  0  0  0  0  0999 V2000
    0.1897    0.9885    0.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471   -1.3449   -1.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365   -2.7532   -0.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732   -1.4510   -0.0701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5686   -0.1490    0.5711 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3773   -1.6848    0.3590 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1884   -0.4223    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520    0.8248    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431    0.0870    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905   -0.4663    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039    1.9948   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389    0.7990   -0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999   -0.4080    1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3391    0.7047    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960    1.9338   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944    1.0164   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3554   -0.1908    0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527    0.5215   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946   -2.3068    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399   -0.2024    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041   -1.9705    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -1.4149    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100    2.9589   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -2.1641   -1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115    1.1867   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032   -0.9662    2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   -3.5392   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242    0.6567    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787    2.8443   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041    1.5691   -1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1017   -0.5768    1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8081    0.6901   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5318979

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
6
2
9
8
3
4
11
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.68
22 0.15
23 0.15
24 0.4
25 0.15
26 0.15
27 0.4
28 0.15
29 0.15
3 -0.68
30 0.15
31 0.15
32 0.15
4 0.28
5 0.42
6 0.42
7 -0.14
8 0.08
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
6 1 4 5 6 7 8 rings
6 7 8 10 11 14 15 rings
6 9 12 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0051294300000001

> <PUBCHEM_MMFF94_ENERGY>
55.391

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.638

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18187360996168722301
10646746 165 17603864464479440181
10980938 120 18411696582481761218
11471102 20 18411136926794623216
11543360 7 14836123316312266256
11615757 297 18273216400241179449
11796584 16 14045753590453336412
12236239 1 17418375775200691633
12592029 89 18410576184417599026
12644460 14 18336267855707338906
13140716 1 18268423710802371098
13583140 156 16662025088964749952
14026960 21 18115593780231876765
15219456 202 18260267430347032881
15309172 13 18342178890331733211
15375358 24 18113616781321328609
15653759 3 17530965791269791857
15775835 57 18343020038038444021
16945 1 18412830153284623050
1813 80 17271179613520399670
18175812 5 18040998457664592917
18186145 218 18201442523031779056
19049666 15 17824539673789260233
19862831 5 17203608198653410409
200 152 18273209803435169721
20279233 1 18041002825946967979
204376 136 18340488970982414568
20645477 56 17894912880971065085
20645477 70 18411416172477786831
21524375 3 18339643459483832346
21639500 275 18343011212007361673
22854114 111 18410012147605258424
22854114 59 18334859441415228425
231179 274 18334011692201397756
23227448 37 18264207083187746911
23402539 116 17531240699721444291
23402655 69 18341605989229516885
23557571 272 17458347408063795661
23559900 14 17458910318840492458
25 1 18409726279225033648
2748010 2 18267030646776247442
293599 30 18337394963091036276
296302 2 18260267438910541763
3060560 45 18342177756845606230
350125 39 17979640357078549145
4072396 5 18263346050215050632
42630746 31 18343023280754609175
474 4 18413109493404222280
4921388 177 15410611540755651333
5104073 3 18114464466348202625
633830 44 17916604105644117517
69090 78 18341610468431766674
7364860 26 18340771442645063726
77492 1 17346596340324417067
81228 2 17331103405060437698
81539 233 18407762538494010454
8272917 22 18342178804538018823
9709674 26 18261116257661218283
9999458 23 18259706713882159150

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
8.64
1.99
0.98
3.91
0.55
-0.11
-3.06
0.53
-1.87
-0.33
0.77
0.12
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
774.263

> <PUBCHEM_SHAPE_VOLUME>
188.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$