8572
  -OEChem-05032420153D

 26 27  0     0  0  0  0  0  0999 V2000
    0.9345   -1.0519    2.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041   -2.2575   -0.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473    1.1031   -0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615   -0.4823   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112   -0.2616   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130   -1.0564   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064   -0.5132    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    0.0563   -1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907    0.0241    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149    0.5935   -1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019    1.0891    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701   -0.8494   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3949    0.5773   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513    1.8517    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1195   -0.0867   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0099    1.2639    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063    0.0703   -2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220    0.0121    1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803    1.0232   -2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428    1.5867    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831   -1.8993   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    2.9033    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0999   -0.5440   -0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9048    1.8576    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -0.9723    2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9666    1.0081    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 25  1  0  0  0  0
  2  6  2  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8572

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
26 0.45
3 -0.53
4 0.09
5 0.09
6 0.4
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
12

> <PUBCHEM_CONFORMER_ID>
0000217C00000001

> <PUBCHEM_MMFF94_ENERGY>
52.1569

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18272651195504300297
11031198 65 16487255465124570356
11132069 177 18409172086826233541
11471102 22 15719388430275855244
11578080 2 11527104413425467154
12236239 1 18113896078343425119
12251169 10 15502378945456602072
12788726 201 17393342313456081074
13538477 17 18261666086136109151
13764800 53 18342186544316863323
13965767 371 17901394385325271981
14739800 52 18198324343075022264
15207287 21 13406785640659602921
15309172 13 16298385786006323850
15775835 57 18334295353100444168
16945 1 18339091500145915367
1813 80 17533209757680749698
18186145 218 17346330270904897255
19862831 5 12463569586350464501
200 152 17167855396591486079
201361 129 18187642453791217946
20233049 118 18272086089318813672
204376 136 16805612511670062040
20510252 161 18202570566317063761
20645477 56 18200876279043988076
21524375 3 18333455347717793246
21713013 43 14188993593338775981
22854114 59 16587743139806315697
23048698 100 17821725018411213945
23402539 116 18202275926906816948
23402655 69 14979684260238249905
23526113 38 16916798387266975390
23557571 272 17845376711662503831
23559900 14 17917999356647079102
25 1 16343708715854321582
26918003 58 15357697492002982541
276578 36 18113340790870278754
2838139 119 17916011559878818016
3060560 45 14908172032515721196
4340502 62 17167872941902123417
474 4 17678180605999385108
7364860 26 17913493437147031687
77492 1 18113613508192394983
81228 2 17127021862371433207

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
7.41
1.56
1.23
0.37
0.13
0.25
-3.23
-0.01
0.87
-0.03
-0.96
0.2
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
682.496

> <PUBCHEM_SHAPE_VOLUME>
168.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$