70684849
  -OEChem-04262418513D

 31 32  0     0  0  0  0  0  0999 V2000
    1.2297   -0.8618    0.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293    0.4032   -0.4054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245    2.5774   -0.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787   -0.1852    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047   -1.1626    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109   -0.5543   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624   -1.1211    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   -2.4860    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604    1.2046    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855   -1.8692   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986   -2.8378   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601   -0.1637    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0862    0.7098   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298    2.1057    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0433    1.7390   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810    1.5943    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9078   -1.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149   -2.1381    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859   -1.0776   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960   -3.2589    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945    1.5067    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514   -2.1416   -1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954   -3.8684   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751   -0.2066    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5743    3.1450    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1164    1.4074   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    2.6483    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3716    1.4253    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119    1.9497   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851    0.6819   -2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828    0.2834   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70684849

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
10 -0.15
11 -0.15
12 -0.29
13 -0.28
14 -0.14
15 0.71
16 0.14
17 0.14
2 -0.23
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.57
4 0.03
5 0.08
6 0.08
7 0.42
8 -0.15
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
3 13 16 17 hydrophobe
6 2 4 6 9 14 15 rings
6 4 5 6 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
043690B100000001

> <PUBCHEM_MMFF94_ENERGY>
53.0219

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.399

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18413672409367319640
11640471 11 18041000648287817982
12173636 292 18411414007750881983
122479 349 18187651266911173898
12390115 104 18200609011845642185
13583140 156 16808130200124419827
13828863 39 14420991732246974598
14123255 52 18337671897495874836
14123260 362 18187657928806285604
14142880 1 18113894983279817269
14767858 380 18268689702780936061
14787075 74 17751085919112422155
14790565 3 18127417756922010777
15342168 16 17967823712325735028
16945 1 18270377457102980339
17134986 127 18122626046096785654
1741750 31 18412263917602060178
17834072 32 18411139095584633920
20510252 161 18342178894537445771
20645477 56 18341901813565083570
20671657 1 18193561056407054922
20871999 31 18272642489467941159
21524375 3 18191025603772503346
21864079 5 17823719627473770292
22620623 9 17632004351626810767
23227448 37 18340205296993478764
23352939 185 17841440533287081763
23366157 5 17902511485144727555
235170 7 17416984974717487356
23557571 272 18129386054591423434
23558518 356 18187368757280621794
23559900 14 18130785613014709034
2748010 2 17837466902796662547
3472631 163 18411421708854538852
394222 165 18045776780796486883
4028521 119 18342177773861983668
44154327 71 18265614269230090385
458136 41 17984430633484222315
474 4 17675927612263262784
68521 5 18267303312564576503
9981440 41 18335696191735084570

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
8.17
3
0.97
10.03
0.31
0.26
-5.25
1.58
-3.08
0.1
0.71
-0.08
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
701.595

> <PUBCHEM_SHAPE_VOLUME>
186.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$