71541124
  -OEChem-04252406123D

 36 37  0     0  0  0  0  0  0999 V2000
    0.9833    1.4866    0.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4181   -0.1615    0.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858    0.1591   -0.5873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366    2.1759    0.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    0.3260   -1.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957   -0.8873    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -1.1917    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -0.1793    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008    0.4431    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248    0.8180   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2498   -0.3515    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839   -1.8646   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537    1.2446    0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   -2.6466    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856   -0.1667   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156   -1.5078   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    2.2607   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105   -0.0219   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3850    0.1330   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7731   -0.0681   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162    0.3244    1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910   -1.3597    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488   -2.9251   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147   -3.1705    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098   -3.1333   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033   -2.8123    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528   -2.2929   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174    2.7065    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394    2.4198   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650    2.8062   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0027   -0.6572   -0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2659    1.1720   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2345   -0.5369   -1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5388    0.1490   -1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9321    0.5824    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9011   -1.0983    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 13  2  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  0  0  0  0
 12 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71541124

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
29
17
25
35
28
20
33
26
24
15
18
21
11
32
22
2
30
27
8
3
7
6
19
16
9
31
10
4
14
23
12
5
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.23
10 -0.14
11 0.2
12 -0.15
13 0.71
14 0.14
15 0.08
16 -0.15
17 0.14
18 0.66
19 0.28
2 -0.43
23 0.15
27 0.15
3 -0.53
31 0.45
4 -0.57
5 -0.57
6 0.03
7 -0.17
8 -0.12
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0443A18400000001

> <PUBCHEM_MMFF94_ENERGY>
51.9624

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17904762176962702850
10693767 8 18129945559876657566
10967382 1 18411145744805483242
11471102 20 18410293614018271914
11796584 16 14908178677315061549
12011746 2 18409456877765428238
12236239 1 17704356563494244491
12730499 353 18187086152753450675
13140716 1 18267303325839329858
13583140 156 16950569904051539760
13836976 161 18411420617837477862
14911166 2 18411140246751569482
15048467 5 13190345677410218982
15183329 4 18271522006163938997
15196674 1 18338518663156776962
15475509 35 14117525277361141942
16945 1 18339375114717809970
17834072 33 18272085011703651655
1813 80 13614526276521316643
18186145 218 18334008380570590030
187816 3 18412265038535698843
200 152 18202563955892857641
20612939 158 18410857672432230957
20645477 70 18412826850117389806
21029758 11 18272373079091574264
21267235 1 18342747290398439958
21285901 2 18188208702015720342
21521721 280 18336551603175124345
21637258 2 15554442959804138151
221357 26 18410285892300550885
2334 1 17907868649639847778
23402539 116 18343299271221535326
23402655 69 18412825772133079623
23557571 272 17095520661077497917
23559900 14 18269275823972408704
25147074 1 18197222455538312888
2748010 2 17980489176366821442
2871803 45 18410293575337179418
29717793 49 17704078377861349325
335352 9 18409733976344648038
34934 24 18339637953704926658
4072396 5 18334845118290127282
465052 167 17775005704406301271
495365 180 18059284478844000984
7164475 11 18057327188763524400
9709674 26 18270132231655490070

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
11.38
2.08
0.87
13.38
0.18
-0.04
-1.02
-3.65
-1.79
0.26
0.46
-0.05
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
813.782

> <PUBCHEM_SHAPE_VOLUME>
212.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$