70501998
  -OEChem-04232410083D

 64 65  0     0  0  0  0  0  0999 V2000
    5.5149   -0.3358    0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722    0.8516   -0.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0873   -0.3714    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -1.0558   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5911   -1.8232    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2768    0.4772   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0923   -1.9062    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773    0.3997   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5765   -0.3134   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897   -1.1420   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1859    1.0214    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6834    1.0635   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633   -1.6766   -1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720   -0.6859    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2929    2.4110    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339   -1.7555   -0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986   -0.7648    1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514   -1.2996    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7746    2.4692    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172   -1.3810    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -0.1489    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634    0.7546   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8056    0.3876    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7713    1.5047   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2205    1.1116    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1877    2.2080   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9344    0.0330    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -1.4657   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005   -2.2961   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1334   -2.4002    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800    1.5283   -0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4643    0.1391   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140   -1.5785    1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -2.9540    0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341    0.9765   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774    0.8862    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1036   -1.1146    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7390   -0.4894   -1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6959    1.8483   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0310    1.1820    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8425    0.8836   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1951    0.2592    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -2.0354   -2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173   -0.2651    1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1589    2.5859    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7745    3.2200   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0882   -2.1718   -1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -0.4038    2.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1901    3.4406    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3288    1.6917    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9395    2.3317   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956   -1.5256    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369   -2.2517    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524    0.9464   -1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694    1.6501    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8957    0.1623    1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0667   -0.5401   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5209    2.4179    0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    1.7323   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3466    0.9065    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4699    0.1901   -0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099    2.4128   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9856    3.1367    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2178    1.9064   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 21  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 16  1  0  0  0  0
 13 43  1  0  0  0  0
 14 17  2  0  0  0  0
 14 44  1  0  0  0  0
 15 19  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  2  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 22 23  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 25  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 26  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70501998

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.14
13 -0.15
14 -0.15
16 -0.15
17 -0.15
18 -0.14
2 -0.57
20 0.2
21 0.66
22 0.28
4 0.14
43 0.15
44 0.15
47 0.15
48 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 19 hydrophobe
1 2 acceptor
1 26 hydrophobe
4 9 11 12 15 hydrophobe
6 10 13 14 16 17 18 rings
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
0433C66E00000001

> <PUBCHEM_MMFF94_ENERGY>
32.2003

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17894346674572395507
10165383 225 18273213101363495671
10533779 47 15936683779998148120
106641 1 14490192717676746774
11135609 99 8286187358312964969
12498461 61 11891338668771328281
12592606 108 10087640398883994604
12838862 33 16702017587686208926
13530399 1 18187089507513936140
13540713 4 14853261258353161370
14117953 113 15554452925072990904
14251764 18 17313096493691698338
14251920 17 18413106157528254293
14344974 52 17417804097277586921
15183329 4 13686303473946476502
155225 1 18411981355777441153
15690457 1 9295290539004700184
15706992 2 18187091654411104832
16087824 20 18412826867514036912
1754911 235 17704351082493904772
20505436 4 18411692210828494550
20721686 146 18342458106498804557
20771845 65 11097863990304587454
21362267 2 17130978928518404824
21362267 313 18409443675763837490
21895431 317 10159708975818696956
22224240 67 16298382487846298986
23524908 199 17560809802035335772
23576562 1 16987701562989184353
24771293 8 18335702720565045381
3711267 37 18339655493777169153
44280117 145 18267867370398345831
44389302 135 12685092570987700993
4760202 170 16845283995672162816
54039377 194 9223229650389168385
5719381 82 8646767794295383153
5758199 1 17603300475750770442
57828716 42 18410009967645296423
57828716 72 18040990702558045821
59682541 35 13767925741520441396
59848396 5 12108086509142878945
636775 72 18411138005491479625
636775 8 12607398919495773325
9953998 17 17240482541341161411

> <PUBCHEM_SHAPE_MULTIPOLES>
523.33
37.44
2.35
0.9
27.84
0.67
-0.01
43.03
0.76
-2.21
-0.07
-0.02
-0.24
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1042.839

> <PUBCHEM_SHAPE_VOLUME>
308.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$