2742487
  -OEChem-09182622013D

 31 33  0     0  0  0  0  0  0999 V2000
    1.3460   -3.2734    0.3683 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731   -0.0649   -0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247    1.1060   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101   -0.9509   -0.5723 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5856   -0.4039    0.8272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355   -0.6987    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476    0.7054    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204   -1.4778    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -1.1326    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886    1.6749    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708   -2.4574    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652   -2.7302    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    2.1419   -1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835    2.1498    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991   -1.8086   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    3.0835   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456    3.0916    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655   -1.5882   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    3.5584    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235   -0.9251    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -3.3399    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267   -2.9051    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6239   -2.3917   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748   -3.1311   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466    1.7814   -2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801    1.7955    2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727    3.4465   -2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395    3.4610    2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0101   -0.9566   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281   -2.5297   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709    4.2912    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 15  2  0  0  0  0
  5 20  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2742487

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
44
17
32
38
18
29
45
13
23
21
37
41
26
15
5
11
42
40
33
27
14
2
34
6
22
19
16
36
35
39
20
43
8
9
30
3
12
24
7
4
10
31
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 0.05
11 0.18
12 -0.11
13 -0.15
14 -0.15
15 0.2
16 -0.15
17 -0.15
18 0.38
19 -0.15
2 -0.02
20 0.36
21 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.41
31 0.15
4 -0.57
5 -0.56
7 0.23
8 0.23
9 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 1 4 8 12 15 rings
5 2 3 6 7 9 rings
6 10 13 14 16 17 19 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>
2

> <PUBCHEM_CONFORMER_ID>
0029D8D700000001

> <PUBCHEM_MMFF94_ENERGY>
32.5819

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18265617585240112270
1100329 8 18411710876401817923
11112241 14 17057772330783609384
11680986 33 17903076973175608715
11963148 33 17111559550493727763
13027679 85 18341329985846150701
13132413 78 18268718208051805837
13140716 1 18338526360397288307
13402501 40 18272079531525952816
14081887 123 18122899837772623074
14223421 5 17978509728766583118
14790565 3 17548700677809203377
14955137 171 18054260707190510555
15420108 30 16901343900740679394
17492 54 18115317790302715956
18785283 64 18117859882771837609
19591789 44 16897094331200784278
20028762 73 15966545810870587183
20510252 161 17763461716814113179
20642791 178 18261405484679455781
20715895 44 17247224514894051797
20905425 154 17691702494201873862
23402539 116 18411973646722809566
23419403 2 18194374857777281340
23557571 272 18199477554071835534
34934 24 18338792291676747759
350125 39 18337680814681203809
3524813 1 18059279999277559442
352729 6 17040078109395807087
43471831 8 17473825503245336223
5265222 85 17112422667575011268
6443956 14 18412823607712610241
7364860 26 18270122456098499015
81228 2 18050591554687968758
90525 40 16966043597255637569
9925002 15 17270581796885195926

> <PUBCHEM_SHAPE_MULTIPOLES>
394.63
5.53
4.92
1.04
0.71
1.97
0.01
-3.43
0.22
1.95
0.31
0.44
0.58
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
849.626

> <PUBCHEM_SHAPE_VOLUME>
219.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$