60192431
  -OEChem-04192406253D

 67 71  0     1  0  0  0  0  0999 V2000
   -4.9925    0.1435    2.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850   -3.4522    0.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645    5.5094   -0.6358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602   -1.5631   -0.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -1.2354    0.7751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607    2.3655    0.2884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3214   -1.6072   -1.8461 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0045   -1.3688   -0.8576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -0.9330    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172   -1.3227    1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -1.6730   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595    0.5869    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302   -1.5974    1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631    1.0201    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866    0.2048    0.7873 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3806    1.6924    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586   -2.6681   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696    2.8030    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6466    0.5760    2.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825   -2.2552    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630    1.8975   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332    3.2127    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177   -2.4506   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    4.0942   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6605   -1.8354   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422    3.1841   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    4.2651   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312   -3.0914    0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6912   -1.6068   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806   -2.8719    1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3264   -0.7615   -2.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1883   -2.8764   -2.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5664   -2.0094    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763    5.6244   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -0.5461    1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270   -2.2226    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   -2.7002   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453   -1.1638   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057   -2.6847    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -1.2403    2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746    0.3942   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684   -2.8207   -1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188   -3.6068   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6579    1.6545    2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1510    0.1063    2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702    1.0768    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163    3.7616    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308    2.6186    0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166    3.9073   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780    4.9409   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1226   -0.9716    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3993   -2.6396   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164    3.2628   -0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3950    0.3826    2.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688   -3.7616    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2691   -1.0781   -1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3796   -3.3601    1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3924    0.2131   -2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3202   -1.2235   -2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435   -0.5631   -3.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3535   -3.4764   -2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634   -2.6854   -3.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1030   -3.4788   -2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6206   -1.8045    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131    5.3540    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    5.0610   -1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933    6.6797   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 54  1  0  0  0  0
  2 20  2  0  0  0  0
  3 27  1  0  0  0  0
  3 34  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 22  1  0  0  0  0
  7 25  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 29  1  0  0  0  0
  8 33  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 23  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 24  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 24 27  2  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 33  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 33 64  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60192431

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
50
7
16
79
41
13
52
26
9
80
87
5
39
23
78
49
30
46
81
51
67
1
55
63
70
34
64
75
83
18
71
29
27
58
6
89
65
56
61
42
38
69
74
22
36
43
77
73
40
59
76
25
90
24
15
28
57
72
68
48
84
8
11
17
32
85
62
10
66
4
20
54
47
53
2
44
60
37
35
88
12
82
86
45
14
21
19
31
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.68
10 0.21
11 0.21
12 -0.16
13 0.3
14 -0.33
15 0.48
17 0.41
18 -0.15
19 0.28
2 -0.57
20 0.57
21 -0.15
22 0.26
23 -0.14
24 -0.15
25 0.33
26 -0.15
27 0.08
28 -0.15
29 0.16
3 -0.36
30 -0.15
31 0.27
32 0.27
33 0.16
34 0.28
4 -0.69
46 0.15
5 -0.66
50 0.15
53 0.15
54 0.4
55 0.15
56 0.15
57 0.15
6 0.05
64 0.15
7 -0.81
8 -0.62
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 6 cation
1 7 cation
1 8 acceptor
4 4 9 10 11 rings
5 6 12 14 16 18 rings
6 16 18 21 24 26 27 rings
6 5 9 12 13 14 15 rings
6 8 23 28 29 30 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
039676AF00000003

> <PUBCHEM_MMFF94_ENERGY>
115.4232

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.156

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18265626562239102787
11135926 11 18050006889707147885
11477941 20 18197520453982432990
11488393 25 18264199399512255669
12788726 201 17685481057737527784
13009979 54 17917710245129338859
13540713 5 18129676325904048747
13757389 114 17981329988713168212
13782708 43 17632016318029014822
138480 1 18337121145835240632
13911987 19 17684357361444599957
14068700 675 18058713772064001199
14508225 48 18338786849683885575
15439362 3 18192149515241596769
15927050 60 17763764460901539758
15961568 22 18411429393420897630
16992727 255 17899400996924836421
17627616 140 17907295803702351958
17686467 74 18272078432099403226
17980427 23 18201726141065509743
21344244 246 18051684735586919310
21796203 349 17831628310878728448
21814621 53 15502375608721077042
23559900 14 18337102479321862003
255183 313 17839751361446481305
3380486 145 18122921836157231203
3882209 13 18264464266557593772
4280585 95 18339627971657975430
45266715 3 17836088145232782404
4616759 239 7779500467817181622
46194498 28 18048005723274705983
469060 322 18201431441926888062
5171179 24 18409438194046306357
57527293 21 17915744180657517070
57527452 28 15912454980375514709
5776283 40 18042949992647909245
5969126 39 18269824351130367822
6669772 16 17762907958349142604
6700243 42 17842305613158084918

> <PUBCHEM_SHAPE_MULTIPOLES>
657.19
11.79
7.07
1.67
9.26
11.8
-0.43
-13.41
-2.19
5.57
-2.09
-2.71
-1.09
-2.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
1422.882

> <PUBCHEM_SHAPE_VOLUME>
363.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$