69691510
  -OEChem-04182421133D

 32 33  0     0  0  0  0  0  0999 V2000
    0.9629    0.1940    0.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0023    0.0109   -0.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917   -2.2192   -0.6414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991    0.0945    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026   -0.7692   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6529   -0.3064    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863    1.2948    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886    1.2317    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740   -0.2281   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803   -0.8094    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461   -1.0734    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412    0.5855   -0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6648   -0.7219    0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3119    2.4039    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813   -1.1513   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414    1.0623   -1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9649   -0.2454    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2533    0.6468   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1674   -1.7036    0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879   -0.9717   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090    2.2250    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226    0.6934   -0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850   -1.7176    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201   -2.0204   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908    0.9204   -1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4582   -1.4158    1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    2.2320    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990    3.3258    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    2.5592   -0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4676    1.7532   -1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7530   -0.5688    1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2659    1.0170   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69691510

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
10 -0.18
11 -0.14
12 -0.15
13 -0.15
14 0.14
15 0.71
16 -0.15
17 -0.15
18 -0.15
2 -0.23
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
4 0.08
5 0.42
6 0.03
7 -0.15
8 -0.06
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
6 2 4 7 8 11 15 rings
6 6 12 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0427687600000004

> <PUBCHEM_MMFF94_ENERGY>
52.3209

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17275103942318077563
11287383 113 18333733537070948259
12236239 1 16988562386109616635
12403259 415 18187080629324884909
12616971 3 17846772992677173759
12730499 353 18333455339428961498
12916748 109 18114181930008082321
13081056 2 18334856104267778917
13167372 99 18059300855385749009
13533116 47 17989489593620652362
13760787 5 17989768890911501483
13955234 65 18409162187195999250
14341114 176 18335145293227377153
14573314 32 18260548892264807503
14933364 13 18408045108940491705
15081414 286 18409450310391920948
15183329 4 18060140929202532865
15716309 27 11386370344644100753
16079462 125 18260537952888444677
17834072 33 18273212023479743543
17844677 252 18408890603074984781
18222031 100 14189579649988844426
19433438 28 18040997328214736085
19489759 90 17167580488825414897
20281389 69 18040994025622613117
20612939 158 18343868809965946938
20645477 56 18261950842820852573
20645477 70 18272093768889280238
21033648 29 18336250302529726497
21150785 3 17060051605523880005
220451 1 17489307512112742423
22061861 79 18341896259982745327
221357 26 18341328907566707868
22289505 5 18413386540813235868
2297311 6 17822018575700640655
2303208 19 18187378614066704379
23081809 10 17346599668955817499
23402539 116 15267340700390102107
23402655 69 18130504227651705550
23559900 14 18410009944308095930
239999 70 18408887313552237026
2916195 48 18114176479726277801
29717793 49 17203618073184033772
300161 21 18059850701251245618
3004659 81 18413108334385511954
3014965 18 18340485560699760566
3545911 37 18409732893379788984
4073 2 18114749346717286794
5104073 3 17531522080129942353
522135 26 18273215296629788970
542803 24 17418377999824854939
6025842 7 18272936025235201494
633830 44 18261663835515308319
8272917 22 18201725046333990118
90127 26 18186805768450169001

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
17.08
1.7
0.89
7.5
0.27
0.04
3.74
0.66
-3.09
0.16
0.78
0.03
1.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
744.805

> <PUBCHEM_SHAPE_VOLUME>
197.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$