70587122
  -OEChem-05132418113D

 33 35  0     1  0  0  0  0  0999 V2000
   -2.0566   -0.6730    0.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467    2.0656   -1.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    1.6908   -0.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678   -3.0546   -0.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -0.3908    0.3297 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589   -1.9967    0.4615 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223    1.4812   -0.3217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073    2.2325    2.1632 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586    0.8067   -0.5295 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7892   -1.4358   -0.1253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511    0.2815    0.3875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5399    0.7502   -0.9987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0459    0.5897   -0.9239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1845   -0.6676   -0.0829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1419   -1.9497   -0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076    0.1990    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    1.3745    1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5809   -1.7089    0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499   -0.8135    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682   -0.4719   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328    1.6908   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570    0.0764   -1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231    0.5357   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846   -0.6556    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917   -2.0588   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9647   -1.9784   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1752    2.0877   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5738    1.5232   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871   -2.4157    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413   -3.8590   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013    2.7048   -0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7394   -1.1630   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5752   -2.3908    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 18  2  0  0  0  0
  6 19  1  0  0  0  0
  7 16  2  0  0  0  0
  7 21  1  0  0  0  0
  8 17  3  0  0  0  0
  9 20  1  0  0  0  0
  9 21  2  0  0  0  0
 10 20  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70587122

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
19
3
17
12
13
8
5
7
15
9
16
2
14
11
18
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 -0.9
11 0.74
12 0.28
13 0.28
14 0.28
15 0.28
16 0.11
17 0.36
18 0.04
19 0.23
2 -0.68
20 0.41
21 0.47
27 0.4
28 0.4
29 0.15
3 -0.68
30 0.4
31 0.15
32 0.4
33 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.57
8 -0.56
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 10 cation
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 8 acceptor
3 5 6 18 cation
3 5 7 16 cation
3 7 9 21 cation
5 1 11 12 13 14 rings
5 5 6 16 18 19 rings
6 7 9 16 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
043512F200000001

> <PUBCHEM_MMFF94_ENERGY>
51.6803

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.819

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18261664900783067018
10616163 171 18411134736319695631
11578080 2 18200006530665711985
12403259 226 18334569166425165556
12403260 363 18187074105427895596
12403814 3 18114463371189466045
12596599 1 18271261425632995772
12788726 201 17559110969954060209
13027679 85 18272368720000104673
13583140 156 14905338471525256346
14115302 16 18342734075010936529
14787075 74 17624976419072712088
14863182 85 16323981630912429399
15196674 1 18334575759078346854
15420108 30 14818959484436085537
15852999 172 14345788344757016408
15906896 17 17487626221453162705
16945 1 18117821245029517917
17492 89 18411420631023761398
18186145 218 18260822683492304004
19862831 5 18342175527335553644
19930381 70 17973442401623092573
200 152 18343860004797635054
20361792 2 17060326457608292053
20449540 30 18411143540912572209
21267235 1 18335709338149844399
21501502 16 18259977158876379831
221490 88 18335143145685999170
2306618 200 18337953389647212600
23402539 116 18413384333220859094
23402655 69 18335420145243152900
23419403 2 15320024173428735493
23557571 272 18202284697245969774
23559900 14 18271517629391460250
2748010 2 16896798566999567003
2871803 45 18189605211059886295
3312278 4 18342738507438103139
4028521 119 17603854564753838301
46194498 28 16884952326376553831
5104073 3 18335419080101800504
633830 44 16877948226331177236
9709674 26 18261116322027718170

> <PUBCHEM_SHAPE_MULTIPOLES>
378.81
7.22
2.56
1.19
4.09
0.62
-0.35
1.99
1.77
-1.26
-0.21
-0.62
-0.7
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
826.615

> <PUBCHEM_SHAPE_VOLUME>
200.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$