65279999
  -OEChem-04252421283D

 37 38  0     1  0  0  0  0  0999 V2000
   -1.8219   -0.6425   -1.7749 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440    1.7778   -0.3520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917    1.2142   -0.0907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001   -0.6686   -0.9908 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021    1.0162   -0.0958 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0675    1.3581   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691   -0.4429    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593    1.9963    0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958    0.7618   -0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002   -1.2028    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879   -1.0474   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3293    2.7973    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -2.5674    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -2.4119   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    0.3754   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692   -3.1720    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626    0.6427    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536    0.2157    2.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6639    1.3906    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0615    2.4470   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400    1.0297   -2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    2.6825   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    2.5475    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    1.0463    1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935   -0.7466    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925   -0.4884   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589    2.9502    1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055    3.7821    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058    2.2749   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519   -3.1590    1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284   -2.8839   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885    1.7156    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3497    0.1315    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633   -4.2346    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0541   -0.8591    2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1472    0.4382    2.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052    0.7452    2.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  2  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65279999

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
44
61
62
55
3
47
23
71
12
73
46
74
76
63
28
36
78
38
4
49
66
75
67
70
53
43
10
27
59
60
37
41
39
65
52
54
30
5
56
58
35
17
29
6
9
20
13
15
51
77
16
48
72
7
24
50
8
57
22
18
33
2
68
64
32
31
14
26
42
11
21
40
69
25
34
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 0.18
10 -0.15
11 -0.15
13 -0.15
14 -0.15
15 0.34
16 -0.15
17 0.18
2 -0.9
22 0.36
25 0.15
26 0.15
3 -0.57
30 0.15
31 0.15
34 0.15
4 -0.51
5 0.41
6 0.18
7 -0.14
8 0.27
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 18 hydrophobe
1 2 cation
1 2 donor
1 3 acceptor
3 3 4 15 cation
5 1 3 4 9 15 rings
6 7 10 11 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
03E417FF00000001

> <PUBCHEM_MMFF94_ENERGY>
21.2991

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18410854360843413380
12035758 1 18408037417070718714
12553582 1 18122898737844738455
12596602 18 17987816189063918923
12788726 201 16535649056540550610
12892183 10 18338533984191475433
13032168 30 17910942870907654463
13140716 1 18334572477570878274
13533116 47 18337121068936896585
13583140 156 18341618170273765681
14178342 30 18263648535960743813
14957384 54 17843417180659041425
15375462 189 18265897951682899702
15527383 91 18264779765837734649
1813 80 17700424576532494062
18785283 64 18334858338188888576
201361 129 18201998858550993672
204376 136 18190735526018925252
20603629 256 18340211803826312195
20645477 70 18337094680183056975
21041028 32 18197499515473531984
21524375 3 18194382614973312596
21618674 53 17917717958499835301
22224240 67 18265610073105233577
2255824 54 18412542081190796550
23419403 2 14568792392561821148
23493267 7 16415205627802970637
23557571 272 16660913371113629557
23598291 2 18060413599643973653
2748010 2 18115601468487132530
458136 41 18409732893606791632
474 4 18268988855104934696
57100710 210 14635136975863492921
6049 1 17896035443171302485
633830 44 18058448871376817308
7364860 26 18341603785731634150
81228 2 16757161097463186720

> <PUBCHEM_SHAPE_MULTIPOLES>
359.34
7.42
3.21
1.54
5.35
1.11
0.16
-3.64
2.69
-5.1
0.71
1.4
0.09
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
726.599

> <PUBCHEM_SHAPE_VOLUME>
212.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$