71774772
  -OEChem-05112417523D

 61 64  0     1  0  0  0  0  0999 V2000
    2.4344    0.5487    1.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519   -1.7666   -1.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697    0.7501   -1.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4323   -1.4158   -0.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0838   -0.7527    1.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6168   -0.0748    1.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071    0.2457   -0.3146 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0997    1.3261    0.1377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3154    1.1256   -0.4272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8566   -0.2635    0.0424 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3951    0.7971    0.3587 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5862   -1.1109    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543   -0.5238   -0.4010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8560   -1.4232   -0.2547 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8266    2.6355   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055    2.3266    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464    2.2505    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091    0.2053   -1.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2116    0.6899   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6769    2.0418   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639   -1.7920    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5207   -0.7352   -1.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6842    0.2339   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3770   -1.9388    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3967    0.6070    0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0246   -0.7034    0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134   -0.9949    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731   -0.8771    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7826   -1.4112   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    1.2729    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853    1.1614   -1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818   -0.1985    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998   -1.1222    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -1.9118   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820   -2.3186    0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585    3.4580    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    2.9335   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184    2.6964   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148    2.8774    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919    3.2177   -0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297    2.3109    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041    1.1031   -2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732    0.1221   -2.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -0.6517   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    2.1311   -1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3004    2.8522   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5381   -1.7561    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -2.6977   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886   -1.7296   -2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9636    0.0034   -2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5715   -0.6545   -2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376    1.0935    2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6608   -2.7966    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7611   -2.1062   -0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529   -2.5236   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9690    1.4898    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355   -0.8241    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4971   -1.8094    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8299   -2.4967   -0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6829   -0.9731    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7437   -1.1389   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 52  1  0  0  0  0
  2 14  1  0  0  0  0
  2 55  1  0  0  0  0
  3 23  2  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 26  2  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71774772

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
22
69
65
79
51
32
46
5
70
44
86
16
76
83
11
2
67
64
61
9
80
35
7
31
58
27
34
39
37
53
3
19
84
14
12
71
57
72
55
82
81
17
13
45
75
30
18
26
78
29
59
21
85
66
8
49
15
77
24
25
73
74
42
68
41
33
48
62
52
4
43
47
23
6
56
28
10
50
63
40
38
54
36
60

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
11 0.34
13 0.14
14 0.28
19 -0.28
2 -0.68
20 0.14
23 0.45
24 0.06
25 -0.14
26 0.49
27 0.34
28 0.66
29 0.06
3 -0.57
4 -0.43
5 -0.57
52 0.4
55 0.4
56 0.15
6 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 5 acceptor
1 6 acceptor
5 7 8 11 15 16 rings
6 13 19 21 24 25 26 rings
6 7 8 9 10 12 14 rings
6 9 10 13 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0447323400000001

> <PUBCHEM_MMFF94_ENERGY>
91.4197

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.915

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17346599694535600466
10076449 9 18273219682176364248
10319926 262 18339912753754022073
10366900 7 12901543559348795117
11456790 92 18130804369363290459
11524674 6 17275385412805078183
11578080 2 13253973229608472936
11646440 116 17989491809681177376
12035758 1 17989483018204738896
12107698 1 18409168831146071041
12166972 35 17603309275352711636
12236239 1 17821451252800904324
12422481 6 17846504733562713903
12516196 113 18410854357033788440
12616971 3 18131348656676500909
12633257 1 17132113580159203547
13140716 1 18198059385966946527
13224815 77 18339922727385397109
13288520 33 18335420153790960645
13673619 4 17894630365757577357
13685833 64 18335139795653381738
13782708 43 17240479230005837466
13862211 1 18411980295437178535
14251764 18 18413390955796464454
14341114 176 18334298699301869953
14849402 71 18265899236358649856
14856354 85 18260556640623744799
14955137 171 18411983580544081472
15183329 4 18113334198459547590
15196674 1 18410856607391221797
15849732 13 18413107256127129230
16110190 28 18271522091393047036
16728300 4 18117264870466201594
17349148 13 17967535679318759951
17492 89 18122058973175642375
17980427 23 16845000320738330596
1813 80 17603871049160021734
18927931 339 18413386531953938647
20028762 73 18272086145190838151
21033648 29 17631432532233412673
21150785 3 15357701894386594002
21267235 1 18408327670617677386
21781055 127 16987466185637992520
21792934 111 18412819192375603361
22182313 1 17987809492576804197
23402539 116 18130779053723734180
23522609 53 18119845536089479701
23559900 14 18337382846392260344
23569914 152 12184004405629477186
23569917 315 18059292175663916239
2838139 119 13254791334937180867
300161 21 11024107646547936140
3004659 81 18113621184174438348
3178227 256 18410866472756774531
335352 9 18410008815285767037
3383291 50 18333730234489836610
350125 39 18411703196504803569
4093350 32 16845014619797554968
465052 167 18335430105309131387
5104073 3 18129383864026351313
5265222 85 18272372018904259918
5385378 56 17417543410238689991
54039377 194 18334863792908397126
57724786 102 16056298648960906016
59755656 215 18261391122630759423
6081469 158 17894345601880455359
7226269 152 16988842769790146723
999808 66 18114471101787850995

> <PUBCHEM_SHAPE_MULTIPOLES>
561.59
16.39
2.29
1.26
13.67
0.88
-0.28
-8.62
5.22
-0.68
-0.05
-0.27
-0.21
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1202.189

> <PUBCHEM_SHAPE_VOLUME>
306.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$