72677127
  -OEChem-04252412363D

 76 80  0     1  0  0  0  0  0999 V2000
   -4.5097   -0.7121   -0.9174 S   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8188   -1.1149   -2.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008    2.2658    2.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898   -4.6466   -0.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749   -1.1074   -0.4151 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.8597   -2.8570   -0.4926 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711   -1.3095    0.2514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428   -0.0857   -0.0910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6528   -0.8461   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800   -2.3093   -0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496   -2.1327   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950    0.5866    1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2996   -1.9043    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134   -0.4683    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967   -3.0261   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350   -2.5616   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348    1.6746    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452    0.8583    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9672   -1.6355   -1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -3.3874   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4484   -3.2463   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6745   -1.3571    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4173   -2.0639    1.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6886   -0.5419   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817   -2.3320    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0379   -1.0327    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078   -3.4422   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422    1.9568   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    3.2395    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698    1.0423    2.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496    4.4006   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    4.4213   -1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659    5.8942   -1.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784    6.4891   -1.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    3.4236    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915    2.3250    2.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538    5.5432   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824    0.6444   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -2.3656   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4259    1.0815    1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719   -0.1265    2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436   -4.0253   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677    2.4552    0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918    1.3129    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173   -1.2847   -1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708   -1.8995   -2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7280   -3.6934   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -4.2766    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463   -4.0050    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1645   -3.1683   -1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1953   -2.0486    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5909   -0.3931    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3140   -1.2038   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553   -2.7133    2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136   -1.1223    1.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4562   -2.5669    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774   -0.2180    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    0.3342   -1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660   -2.7110    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3221   -2.1251    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4921   -0.2634    0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196   -1.1987   -0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505    1.8040   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315    0.1984    2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    4.0816   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915    3.8006   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728    6.3954   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739    6.0240   -3.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2493    2.9755    2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608    7.5050   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809    6.5072   -2.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376    4.4114    2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    2.4684    3.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    5.7680    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  3 17  1  0  0  0  0
  3 71  1  0  0  0  0
  4 27  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 27  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 39  1  0  0  0  0
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 16 27  1  0  0  0  0
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 17 45  1  0  0  0  0
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 18 30  1  0  0  0  0
 19 24  1  0  0  0  0
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 20 25  1  0  0  0  0
 20 48  1  0  0  0  0
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 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 26  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 26  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 28 29  1  0  0  0  0
 28 65  1  0  0  0  0
 29 31  1  0  0  0  0
 29 35  2  0  0  0  0
 30 36  2  0  0  0  0
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 31 32  1  0  0  0  0
 31 37  2  0  0  0  0
 32 33  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 34  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 34 37  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 35 36  1  0  0  0  0
 35 74  1  0  0  0  0
 36 75  1  0  0  0  0
 37 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72677127

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 0.37
10 0.41
11 -0.14
13 0.19
14 0.31
15 -0.15
16 0.4
17 0.28
19 0.3
2 -0.5
20 0.3
27 0.54
28 -0.15
29 0.03
3 -0.68
30 -0.15
31 -0.17
32 0.14
34 0.14
35 -0.15
36 -0.15
37 -0.29
4 -0.57
43 0.15
5 -0.6
6 -0.66
65 0.15
66 0.15
7 -0.62
71 0.4
74 0.15
75 0.15
76 0.15
8 0.41
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 3 donor
1 4 acceptor
1 7 acceptor
4 13 21 22 23 hydrophobe
5 31 32 33 34 37 rings
5 5 8 9 10 11 rings
6 18 28 29 30 35 36 rings
6 6 19 20 24 25 26 rings
6 7 9 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0454F70700000005

> <PUBCHEM_MMFF94_ENERGY>
120.4979

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.828

> <PUBCHEM_SHAPE_FINGERPRINT>
102385 1 17763462120895473878
10290309 65 17328316147273380633
11017883 126 18119527893256212848
11049842 53 17692804200848309456
11445158 3 18341330106115870151
11582403 64 15875913505652936992
12422481 6 17400397479960239792
12741549 16 17967526844391834254
13140716 1 17911525298427694795
14068700 675 17988628693391028399
14849402 71 18338804545134092507
15439362 3 17977950412318941420
15775530 1 17837457827320062320
15927050 60 17624973125223342158
16988056 13 18337372916538681517
18785283 64 18194118744640533666
19319366 153 17766001984127849845
20642791 105 17906437845905360930
20642791 239 18049465904712045486
20771845 171 18049998094215570875
21049683 271 18411421739208849142
21641784 216 18266757813347765382
21792964 463 17605863342902454374
23559900 14 18335699498896837971
24771293 8 17774142618144435770
24771750 20 17978237384789942270
3178227 256 18341625844974771963
3380486 145 18192447272571299609
350125 39 18273500074415388019
4066623 53 18266154181084724092
4409770 3 17617377277685415185
469060 322 18267037076379206848

> <PUBCHEM_SHAPE_MULTIPOLES>
732.74
11.35
8.77
1.79
8.81
14.43
-0.51
-14.3
-0.24
-8.96
4.36
0.51
1.93
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1563.157

> <PUBCHEM_SHAPE_VOLUME>
410.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$