20957179
  -OEChem-04262422583D

 62 66  0     0  0  0  0  0  0999 V2000
    4.5698    3.1243    1.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828    3.0523   -0.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298   -0.6703    2.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679   -0.1089   -0.6184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8176    1.8328   -0.8228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413   -0.1091    0.5744 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389   -1.4839    0.0445 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8494   -2.7482    0.0238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -4.4719    0.3641 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309   -4.8989   -0.3626 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196    2.3384    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9806    1.0081    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    2.0875    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5188    0.0568   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    1.1209   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065    4.1615    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828    4.3746   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4865   -1.3295   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8140    1.0330   -1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3857    2.0785    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5763   -0.3055   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1653    0.7601    1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1975   -2.4698   -1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0595    3.0966   -1.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2213   -0.7669    1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089   -1.6401    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350   -2.3000    1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145   -3.1855    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -3.8577   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397   -3.6854   -1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1417    3.9061   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    0.5362    1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    1.1869    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    3.0339    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    1.6863    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0610   -0.8817   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021    0.4399   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415    1.5761   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066    0.9308   -0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446    5.0531    1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    3.7942    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525    4.9526   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042    4.8528   -1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1564    0.8307   -2.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646    1.5804   -1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4610    2.6706    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1438    2.6239    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976   -0.8552   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4845   -0.9201   -0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1104    0.2128    1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923    0.9611    2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183   -2.3064   -1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1455    3.6982   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4022    2.8844   -2.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9018   -2.4203   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234   -1.0270   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7302   -2.8948    2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6678   -1.5273    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104   -4.5283   -1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4692    4.7180   -1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7868    4.3773    0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0226    3.2962   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 25  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  2  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  2  0  0  0  0
 10 29  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 30  2  0  0  0  0
 23 52  1  0  0  0  0
 24 31  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 29 30  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20957179

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
49
43
14
28
39
31
18
52
2
23
21
26
54
24
33
42
15
17
37
50
3
47
45
40
35
22
55
6
41
10
34
53
30
8
12
13
29
38
5
25
27
32
11
16
19
9
48
44
4
20
36
7
51
46

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.56
10 -0.34
11 0.56
14 0.37
15 0.37
16 0.28
17 0.28
18 0.49
19 0.27
2 -0.56
20 0.27
21 0.3
22 0.3
23 -0.14
24 0.27
25 0.57
26 0.06
27 0.18
28 0.01
29 0.14
3 -0.57
30 -0.11
4 -0.79
5 -0.81
52 0.15
59 0.15
6 -0.66
7 -0.65
8 0.51
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 cation
3 4 7 18 cation
3 8 10 29 cation
3 8 9 28 cation
5 1 2 11 16 17 rings
5 8 9 10 28 29 rings
6 4 11 12 13 14 15 rings
6 5 6 19 20 21 22 rings
6 7 8 18 23 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
1

> <PUBCHEM_CONFORMER_ID>
013FC7FB00000001

> <PUBCHEM_MMFF94_ENERGY>
67.2912

> <PUBCHEM_FEATURE_SELFOVERLAP>
63.565

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18339359635207945073
10838868 217 18341040900815178448
10904742 38 18335694000816420817
10937287 8 18340205288255967879
11059845 2 18124570215595758936
11112241 14 18408317779551016925
11374522 34 18192433202333213357
11386260 185 17909261382969593455
11479125 193 18412261732033646073
11720765 8 17978223859764152042
12107183 9 18336816603068997866
12422481 6 17822568412749960692
12769317 202 18341894065122588219
13944108 23 18191872219305274692
14251764 30 9439414544047261913
14848178 96 18343027709040023442
14932701 244 18126277791176498551
14950920 106 11386369210567162477
15264996 163 16750158285888102933
15320295 44 18201708545365181583
15326921 28 18053933233077260200
15444296 8 16329927140918167479
15530120 55 17773856684975575557
15721738 15 18272645740431916769
16988056 13 18123192299217843286
1768 210 18270110348738912933
17899979 129 18340207367452318173
19053607 189 18339349850998443545
19246450 95 18337372934483143098
20715895 44 18337104570949394451
21033648 29 17677348104077593511
21388113 180 18408603690548520461
22122407 14 17979929216106757937
23522609 53 17559969736618594929
23569914 2 17389066042537895381
2838139 119 18409445912002212991
3418910 222 16390152439964471008
376196 1 18408889537675766907
3882209 13 17615397070229270650
4371632 12 18410575068237519179
44317340 157 18268149761114920667
5047190 47 17904190431296321349
550186 83 16371018372885492348
59521099 67 17762888880020212163
6371009 1 18272088267215158968
7970288 3 9295292737585084481

> <PUBCHEM_SHAPE_MULTIPOLES>
585.49
16.2
7.32
1.5
19.29
1.36
0.32
-25.64
-2.42
-6.52
-0.65
1.27
-0.15
4.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
1244.23

> <PUBCHEM_SHAPE_VOLUME>
326.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$