60191439
  -OEChem-04252409453D

 69 73  0     1  0  0  0  0  0999 V2000
   -1.4827    4.8356    0.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697    3.8925    1.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618   -1.1229   -1.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2542   -1.9494    1.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998    2.3421    0.3951 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421    0.9010   -0.8455 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2148   -0.1894   -0.5513 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    1.2015   -0.4154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4846    1.9764   -0.6868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1389    2.8683    0.5226 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8425    1.0391   -1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066    1.1894   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1403    4.3681    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    2.8601    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5631    2.0063    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580    1.7624   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540   -0.0963   -1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -0.2215   -1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1571    1.0498   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530   -0.8088   -1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8152   -1.5750    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046   -0.2359   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4870   -1.3556    1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1349   -2.3368    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8341   -1.0174    2.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8943   -1.6594    1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7292   -2.3264   -0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4330   -0.9656   -0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082   -1.2921   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4667   -1.5776   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2555   -1.0754    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431   -2.5934   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0375   -2.1602    0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3252   -3.6781    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5724   -3.4615    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6683   -0.5938    1.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081    0.3039    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085    2.5490   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842    2.5521    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    0.1689   -2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022    1.9160   -2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022    4.6793   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3899    4.8651    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197    2.6554   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1275    1.5992    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482    2.7606    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690   -0.5548   -1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    5.8011    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0466    1.5100    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746   -1.8093   -1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9889   -0.5990   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0876   -2.2710    1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7587   -0.5544    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6892   -2.2991   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9649   -3.3920    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9806    0.0686    2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8957   -1.3824    3.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5112   -2.3778    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5637   -0.8864    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033    0.7212   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0508   -2.5005   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5655   -3.3141   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5684   -0.0436    0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740   -2.8227   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9614   -4.6917   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1765   -4.3105    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7833   -0.0883    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0033   -0.0489    2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6572   -0.6130    2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 48  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  2  0  0  0  0
  4 33  1  0  0  0  0
  4 36  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  1  0  0  0  0
  7 29  1  0  0  0  0
  7 60  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 38  1  0  0  0  0
 10 13  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 16 46  1  0  0  0  0
 17 20  2  0  0  0  0
 17 47  1  0  0  0  0
 19 22  2  0  0  0  0
 19 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 27  1  0  0  0  0
 21 51  1  0  0  0  0
 22 28  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 26  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 30  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 30  3  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 63  1  0  0  0  0
 32 34  2  0  0  0  0
 32 64  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 34 65  1  0  0  0  0
 35 66  1  0  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
 36 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60191439

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
90
89
105
27
93
107
74
80
11
69
91
32
104
100
98
83
61
45
21
42
62
106
9
41
103
36
65
108
37
97
76
31
71
95
56
59
102
110
43
26
35
88
17
66
68
111
38
109
64
94
52
57
73
15
12
87
113
28
46
81
101
63
49
34
33
72
58
75
53
5
50
39
44
14
13
16
40
99
22
24
92
30
78
19
10
48
51
112
60
23
6
77
86
4
55
47
54
7
8
67
84
25
82
79
70
96
29
20
2
85
1
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.68
10 0.22
11 0.3
12 -0.11
13 0.28
14 0.57
15 0.36
16 -0.15
17 -0.15
18 0.69
19 -0.15
2 -0.57
20 -0.15
22 0.07
27 0.2
28 -0.07
29 0.12
3 -0.57
30 -0.2
31 -0.15
32 -0.15
33 0.08
34 -0.15
35 -0.15
36 0.28
4 -0.36
46 0.15
47 0.15
48 0.4
49 0.15
5 -0.51
50 0.15
6 -0.66
60 0.37
63 0.15
64 0.15
65 0.15
66 0.15
7 -0.55
8 0.22
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 donor
4 5 8 9 10 rings
5 21 23 24 25 26 rings
6 12 16 17 19 20 22 rings
6 29 31 32 33 34 35 rings
6 5 6 8 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
4

> <PUBCHEM_CONFORMER_ID>
039672CF00000003

> <PUBCHEM_MMFF94_ENERGY>
106.7982

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.129

> <PUBCHEM_SHAPE_FINGERPRINT>
10075450 59 17630902503696140943
10533779 1 9294993649338617406
10533779 47 18337399344363691987
11411753 29 17822002130123847701
11456790 92 18272097115095812283
12013929 27 18041843883997968798
12013929 94 18410572856931170350
13008946 282 17059483175213821865
13947934 56 18334288739468331493
14347424 109 17988085616525761129
14359421 15 17385436601313522291
14394314 77 18268426824828169000
15183329 4 7925620160416316902
15347591 1 18410009927292848421
15419008 145 18272940397849681593
16758388 162 18060142094314940433
1754911 235 8430596111951807051
17852330 53 17489873751963757672
19301679 30 18271816661477338423
19841028 212 18342181119762924059
20105231 36 17603591868260888707
2026 5 18040993990699067698
20982279 24 17895490158941077075
21344244 181 17968096460361690035
21987483 16 18260537902514837554
23569943 247 18410292515520377587
25242607 90 18272080617314265527
306946 40 13758361043027133659
3383291 50 18335419062759374938
3986486 107 13767922395235055318
4149490 64 17895478128483816484
4169191 19 8790892891562573807
439807 62 18333734640909503815
4461854 278 17775280578335640806
45377200 153 16371301051524229987
5718773 13 18409444778257174886
5719381 82 18040433291556019979
6058803 2 17198249355706319093
6201460 15 17538270753331459794
6327066 14 9079108973308288836
636783 89 18409731768768264571
9937071 3 18113617898008090099
9962374 69 18270109231778618391
9980921 7 11599999952173399139

> <PUBCHEM_SHAPE_MULTIPOLES>
702.44
35.09
5.01
1.45
38.41
4.22
-0.23
-48.68
-18.5
-4.95
-1.44
0.76
-0.31
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1504.685

> <PUBCHEM_SHAPE_VOLUME>
384.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$