60194068
  -OEChem-04252407353D

 70 75  0     1  0  0  0  0  0999 V2000
    1.8228    3.1648   -1.7062 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533    4.4053   -0.1720 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535   -4.6189    0.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0696   -1.6387   -0.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644    2.0352    0.4849 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.4461   -2.6923   -0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4664    1.5736    0.2344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -0.4295    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087    0.7363    1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   -0.7393   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -1.6770    1.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8289    0.0621    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359    2.5443    0.5413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1146    1.4158    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094   -1.4970   -0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904   -2.9363    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654   -0.6231    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958   -3.2448   -0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158   -3.5941    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.9995    1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0690    0.3506    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468    3.6101   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075   -2.0224   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0536   -4.0932   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8756   -2.8038   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4462   -1.9715   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4201    0.0433   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    2.8104    0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7931   -2.2943   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7648   -1.2997   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327    2.9051   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    2.5401    1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214    2.7295   -1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480    2.3645    0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792    2.4592   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0176   -0.5737   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777    0.8474    2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635    0.4410    1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180    0.1781   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316   -1.3481   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2381   -1.8893    1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301   -1.4783    2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302    2.9721    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -0.8393   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -1.7922   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5373   -3.2778   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112   -3.7486    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -3.2146   -1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9516    2.4602    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    2.9495    2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398    4.0361    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407    3.1607   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967    4.2879   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4670   -1.0908   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340   -1.8174    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232   -4.4956    0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551   -4.8964   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1862   -2.6385   -1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7400   -2.6794    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123   -2.7690   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1273    0.8631   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0743   -3.3368   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869    5.0625   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    2.4619    2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009    2.8027   -2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7713    2.1528    1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824    2.3215   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0022   -1.0229   -0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8324    0.1071   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0658   -0.0487    0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 22  1  0  0  0  0
  2 63  1  0  0  0  0
  3 19  2  0  0  0  0
  4 30  1  0  0  0  0
  4 36  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 49  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 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 15  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 16  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 13 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 21  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 48  1  0  0  0  0
 20 28  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 27  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 29  2  0  0  0  0
 26 60  1  0  0  0  0
 27 30  2  0  0  0  0
 27 61  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 30  1  0  0  0  0
 29 62  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 64  1  0  0  0  0
 33 35  1  0  0  0  0
 33 65  1  0  0  0  0
 34 35  2  0  0  0  0
 34 66  1  0  0  0  0
 35 67  1  0  0  0  0
 36 68  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60194068

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.19
12 -0.18
13 0.45
14 -0.33
15 0.3
16 0.3
18 0.05
19 0.58
2 -0.68
20 0.41
21 -0.15
22 0.28
26 -0.15
27 -0.15
28 -0.14
29 -0.15
3 -0.57
30 0.08
31 0.19
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 0.28
4 -0.36
49 0.27
5 -0.81
6 -0.66
60 0.15
61 0.15
62 0.15
63 0.4
64 0.15
65 0.15
66 0.15
67 0.15
7 0.03
8 0.18
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 cation
1 7 cation
1 7 donor
4 18 23 24 25 rings
5 7 12 14 17 21 rings
6 17 21 26 27 29 30 rings
6 28 31 32 33 34 35 rings
6 5 8 9 12 13 14 rings
6 6 8 10 11 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
03967D1400000001

> <PUBCHEM_MMFF94_ENERGY>
102.1565

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.147

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18340767053689848697
10290309 65 17687206578682543252
10675989 125 18265053711858549436
10838868 158 17463987017350495067
1100329 8 17980206275008002456
11135926 11 18339349890580706527
11227688 84 18054502784680602815
11578080 2 17750776802042380965
11763715 3 17762366629283058894
11963148 33 18196646522079032551
12058002 1 17459209489209212429
12156800 1 16009857326524335236
12645989 146 17981335482863057190
1361 2 18409449228238977706
14068700 675 18269277868323957474
14725015 67 18337098013436569738
15320294 125 17970885965123348848
15351339 4 18409739444043594442
15815584 197 18194986237871680671
15890870 6 18337393846805442078
15927050 60 18126562568629638006
16067689 302 18340775957057131735
18681886 176 18341891828025700450
20028762 73 17767682029231563735
20721686 56 18409732875983882666
20771845 171 18114748255742456317
20775438 99 17612827623387825781
21033648 29 13119658152434129789
21344244 246 18410576222919433942
21583282 1 18270113647046729407
22311459 1 18266738168521183465
22956985 138 18264197033370820178
23559900 14 18341602664882677339
25147074 1 18059586767458938561
3298306 158 18197220462932079770
4066623 53 18336823109506854837
4144715 1 18334860537370497339
4280585 95 18193551168991380514
4573279 73 18126557062133574159
59755656 215 18340486789482198981
6138700 20 18339926038172432848
6669772 16 18269271429846032486
6700243 42 17269214773662721350
70251023 43 18337391544165011907

> <PUBCHEM_SHAPE_MULTIPOLES>
701.04
14.06
6.45
1.12
16.57
0.76
0.01
6.59
-3.39
-9.19
-0.27
-0.82
-0.45
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1530.274

> <PUBCHEM_SHAPE_VOLUME>
384.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$