156118
  -OEChem-12171808073D

 38 38  0     1  0  0  0  0  0999 V2000
    1.9042    1.5870    1.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348    1.8395   -0.3848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3345    1.3648   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362    0.7063   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508    0.6265    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4765    2.6983   -1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    0.6481    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918   -0.2451   -1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068    0.2656    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8766   -0.3992    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490   -1.3695   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065   -1.2923   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588   -0.8520    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274   -2.4890    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3297   -1.1515    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9842   -1.9374   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015    2.5051    0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809    0.7292   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712    2.2461   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446   -0.2620    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204    1.2714    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469    2.1516   -2.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    3.5809   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134    3.0505   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451   -0.2048   -2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9847    1.0253    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329   -0.4623    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519   -2.0431   -1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364   -2.1657    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -3.3205    0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340   -2.8518   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6501   -1.2798   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9234   -0.3413    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5571   -2.0682    0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211   -2.1928   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549   -2.8377    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279   -1.6731   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594    1.3695    2.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
156118

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
37
7
38
18
43
48
28
49
40
25
16
52
56
30
2
57
9
59
58
53
36
20
15
42
35
29
41
8
61
45
39
17
60
32
47
5
26
54
46
24
33
50
27
51
12
31
55
10
13
22
4
11
44
34
21
19
23
6
14
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.15
11 -0.14
12 -0.15
13 -0.28
14 0.14
15 0.14
16 0.14
2 0.14
25 0.15
26 0.15
27 0.15
28 0.15
38 0.45
4 -0.14
5 0.14
7 0.08
8 -0.15
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 6 hydrophobe
3 13 15 16 hydrophobe
4 2 3 5 9 hydrophobe
6 4 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
000261D600000003

> <PUBCHEM_MMFF94_ENERGY>
33.2384

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11221954 11 8717382811618335574
11471102 22 17131262433937504246
12006461 19 18411983529035868995
12202030 40 18338791200512279440
12251169 10 17775279478063518495
12363563 72 18187089433823342179
12633257 1 17702676444975439721
12707595 3 17676214597466886089
13533116 47 18201999971675380859
13764800 53 11239990192241837237
14251731 5 18338801100248600274
14251764 30 16198769925440642558
14252887 29 18335420205177633257
14350558 41 18271250512158175481
16752209 62 17313376782698253113
1741750 31 10879407509775199500
17834072 14 18339348722006684589
17834072 32 9943220650329977642
1798214 55 10447927269862725867
20281475 54 18338805502674104372
20361792 2 17968103005728084285
20621476 91 18263342747512333506
20645477 70 17969503891395847795
20671657 53 17676481761586419717
20871998 22 18335137596303318789
21452121 199 18259988141519459428
21756936 100 15982828251338282768
21864079 5 8285665073568889783
23402539 116 17168998768515037526
23402655 69 12396301447920585027
251288 83 18131347544174449955
276578 36 12319739150364256724
3009799 131 11314302807825194992
31174 14 18130497604590842672
3286 77 18130786733024935123
3797600 57 15552756489519468419
5207 123 18408318866098309695
568465 68 17416958435729332394
7364860 26 18264496267620736925
76465 3 18262234400730634210
7808743 9 10519401027162900723
81539 233 17389112440235909956
8988823 20 17489018375383815585

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
7.9
2.61
1.32
8.35
0.44
-0.07
-6.76
-1.21
-1.06
0.76
-0.75
0.57
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.307

> <PUBCHEM_SHAPE_VOLUME>
192.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$