10739807
  -OEChem-05072414283D

 54 56  0     1  0  0  0  0  0999 V2000
    0.6704    1.6837   -1.5382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031    1.7745   -1.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9051    0.5446    0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0498    1.7866    0.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6526   -0.3677   -0.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2725   -3.6080   -1.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464   -2.4458   -0.2834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6359   -2.1798    0.8367 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1161   -2.2141    2.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374   -0.9379    2.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -0.9159    0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179   -0.1972    1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459    0.4384    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439    0.3745    0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900    1.0957   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159   -0.1511    1.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358   -1.0832    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308    1.5703    0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828    1.1346   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438    0.5143    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7605   -0.0735   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552   -3.1389   -1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219    1.8821    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7975    1.2237    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476   -3.2513   -2.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    0.8742   -2.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    3.1559   -1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.1145    1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3864    2.6258   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172   -3.0417    0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491   -3.0320    2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957   -2.4828    2.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   -1.2004    3.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260   -0.2610    3.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999   -2.0988   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591   -0.6595    2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235   -2.0975    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072    2.4629    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827    2.8325    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130   -3.7525   -1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394   -2.2545   -2.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012   -3.8351   -3.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827    1.4912   -3.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706    0.5012   -3.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2832    0.0356   -2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867    3.2938   -0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    3.7316   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    3.5233   -2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4152   -1.1926    1.3894 H   2  0  0  0  0  0  0  0  0  0  0  0
    6.6782    0.0142    1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4107    0.3485    2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6962    3.4733   -0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4164    2.0806   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3872    3.0297   -0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 26  1  0  0  0  0
  2 19  1  0  0  0  0
  2 27  1  0  0  0  0
  3 20  1  0  0  0  0
  3 28  1  0  0  0  0
  4 24  1  0  0  0  0
  4 29  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 18 23  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  ISO  1  49   3
M  END
> <PUBCHEM_COMPOUND_CID>
10739807

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 0.14
11 -0.14
12 -0.14
13 0.03
14 -0.03
15 0.08
16 -0.15
17 -0.14
18 -0.15
19 0.08
2 -0.36
20 0.08
21 0.54
22 0.57
23 -0.15
24 0.09
25 0.06
26 0.28
27 0.28
28 0.28
29 0.28
3 -0.36
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
5 -0.57
6 -0.57
7 -0.73
8 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
6 12 13 15 16 19 20 rings
7 11 14 17 18 21 23 24 rings
7 8 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00A3E05F00000002

> <PUBCHEM_MMFF94_ENERGY>
134.8839

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.78

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17605279673409624370
11370993 70 18131351903851228526
12156800 1 14546724090702344814
12236239 1 18260263044763781745
12422481 6 18121764055183352458
12788726 201 17978512271081488174
13140716 1 17313671576622029720
133893 2 17838924558603692723
13583140 156 17059203929899305594
16752209 62 18270391806456555219
16945 1 18261404372519984874
17980427 23 18333730225873053405
18681886 176 18341039783237445328
20511986 3 18116981381576810936
20691752 17 17823426989275683251
22149856 69 18128272104165067577
23419403 2 16906348370953059111
23559900 14 18129677317772468716
23598288 3 18119257396083659146
298252 57 18412826914594744594
38695281 34 18342736269913363007
4017518 198 17988647364152565286
404807 14 16692753939876465334
474 4 18040437663985416105
59755656 215 18266461992668582540
9999458 23 17095530552149803722

> <PUBCHEM_SHAPE_MULTIPOLES>
556.61
8.67
3.62
2.3
2.12
2.01
-0.59
-7.26
1.07
0.6
-2.28
-1.34
1.1
-1.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
1190.616

> <PUBCHEM_SHAPE_VOLUME>
305.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$