72676990
  -OEChem-05052416293D

 74 78  0     1  0  0  0  0  0999 V2000
   -4.8035   -1.8373    1.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -4.0616    0.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633    6.1001   -0.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140   -0.0457    1.0233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629   -1.8711    0.8607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845    1.6169   -0.2081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385   -3.5282   -0.5201 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1315   -0.3770    1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409   -0.8894    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3024    0.0368    2.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395    0.7689    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614   -1.4674    1.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351    0.4770    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108   -0.8084    1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436   -0.8340    0.4186 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3438   -0.9291    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712    2.1268    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574    2.6379   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8069    0.4573   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460   -1.8228    0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9273   -0.7668    1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835    0.3601   -1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5215   -1.9159   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688   -3.2139    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726   -0.5358   -1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346    2.9956    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9182    1.7390   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    3.9653   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178    4.3253    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758    4.8015   -0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801   -4.8607   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343   -5.0716   -2.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131    6.5277   -1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841   -4.0995   -3.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -0.6226   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102   -1.9732    0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345    1.0287    2.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062   -0.6766    2.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657   -2.3260    2.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968   -1.0925    2.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428   -0.2908    2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682   -1.8084    1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894   -1.0844   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8014   -1.4067   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2913    0.9900    0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528    1.0682   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2024   -2.8302    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733   -1.4272    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5026    0.1575    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2612   -0.0371   -2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1402    1.3615   -1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422   -2.4453   -1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3949   -2.5086   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6160   -0.6370   -2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5768   -0.0639   -0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    2.6580    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8722    2.3385   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3203    0.7596   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5510    2.2280   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375    4.2858   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757    4.9872    0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480   -2.8623   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5441   -1.7850    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048   -5.5958   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9714   -4.9610   -2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775   -6.0972   -2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620    5.9892   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137    6.4711   -0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    7.5835   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436   -4.1722   -3.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697   -3.0649   -3.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946   -4.3272   -4.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 64  1  0  0  0  0
  2 24  2  0  0  0  0
  3 30  1  0  0  0  0
  3 33  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 24  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 27  1  0  0  0  0
  7 24  1  0  0  0  0
  7 31  1  0  0  0  0
  7 63  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
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 11 17  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 28  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 23  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 25  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 29  2  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 30  2  0  0  0  0
 28 61  1  0  0  0  0
 29 30  1  0  0  0  0
 29 62  1  0  0  0  0
 31 32  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 34  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72676990

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.68
10 0.21
11 -0.16
12 0.3
13 -0.33
14 0.27
15 0.48
18 -0.15
2 -0.57
21 0.28
24 0.69
26 -0.15
27 0.26
28 -0.15
29 -0.15
3 -0.36
30 0.08
31 0.3
33 0.28
4 -0.69
5 -0.66
57 0.15
6 0.05
61 0.15
62 0.15
63 0.37
64 0.4
7 -0.73
8 0.16
9 0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 34 hydrophobe
1 4 cation
1 6 cation
1 7 donor
4 4 8 9 10 rings
5 6 11 13 17 18 rings
6 16 19 20 22 23 25 rings
6 17 18 26 28 29 30 rings
6 5 8 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0454F67E00000004

> <PUBCHEM_MMFF94_ENERGY>
77.7622

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.155

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18334582373327996105
10622 236 17555730263456550407
10940486 97 18200323250349054099
11049842 53 17329129288120541842
11069576 57 17191488522446370423
11477941 20 18338526364924604924
11513181 2 18050847711312596062
11763715 3 18192167077779530702
12788726 201 18187647977409304842
13690498 29 18340777005044859294
13757389 114 18340495486537694341
13761468 95 17678736722775344214
13911987 19 18116703029030788557
14114206 34 17968925496160405186
14114211 68 17476076826503190760
14415361 349 17842270647196214614
14790565 3 18047474422155196505
14955137 171 18117015453399097827
15064981 113 18050280367929339110
15297060 5 17836082274208076504
15439362 3 17182779871169171632
15705408 1 17905048406251238252
15950262 2 14998237303681764157
16628084 112 18339638932557803767
16994733 274 14273729647455753797
20775438 99 17693893722081117669
21033650 10 17899164666813512078
21796203 349 17829088529714013067
23576562 1 18192708072076652903
25019877 29 18124604084853533461
255183 451 17980766261429052447
4280585 95 18267294529503922178
46194498 28 17111527617722807151
6700243 42 17912684347366200558
70251023 43 17906173210804340939
9981440 41 17902511484922707968

> <PUBCHEM_SHAPE_MULTIPOLES>
662.17
10.63
8.96
1.97
26.42
5.26
-0.95
-3.78
-3.27
-13.27
-7.05
-0.68
-2.24
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1407.115

> <PUBCHEM_SHAPE_VOLUME>
371.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$