67194429
  -OEChem-04232416263D

 72 75  0     1  0  0  0  0  0999 V2000
   -2.6904    4.5178    0.1036 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4741   -2.6021   -0.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974   -2.6255   -1.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    0.3051    0.1068 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469   -1.3745    0.4898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655   -1.2123    0.7478 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0078   -0.5699    0.3225 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1522    0.4241    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7742    1.6220   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568    1.6903   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2719   -1.4352   -0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279   -0.0712    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692    0.9260    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508   -2.6587    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    0.5620    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080   -0.7690    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787   -2.1639   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408   -1.6904    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -1.5221   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151    1.5878    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451   -3.5295    1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   -3.6192   -1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443   -0.6446    1.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5515   -0.7640   -1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3311   -1.2469    0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826    1.9132   -0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4830    0.2694   -1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2625   -0.2135    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688    2.2524    1.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3387    0.5445   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638    2.9032   -1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    1.2226   -2.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499    3.2426    1.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5642    1.0800   -2.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1768    0.0817    1.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475    3.5679    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8704   -1.1940    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1421    0.0262    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1586    0.7215    1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444    1.4373   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    2.5449    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0007    2.3235    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127    2.1049   -1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169   -1.7601   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352   -0.9148   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071    1.9692    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.1387   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539   -2.7432    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4580   -4.1397    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718   -3.0185    2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -4.2280    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754   -3.1707   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112   -3.9476   -1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398   -4.5201   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600    0.0830    1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697   -0.1598    2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -1.3980    2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783   -0.9552   -2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3092   -1.8204    1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961    2.0264    2.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0663    1.3484   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.1692   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    1.3772   -2.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061    0.1503   -2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604    1.6084   -3.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468    3.7625    2.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3287    0.6682   -3.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064    1.0897   -3.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152    2.1222   -2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5441    1.1129    1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6578   -0.0383    2.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0371   -0.5945    1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 11  1  0  0  0  0
  2 47  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  5 18  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 46  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 18 48  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 26  2  0  0  0  0
 20 29  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 27  1  0  0  0  0
 24 58  1  0  0  0  0
 25 28  2  0  0  0  0
 25 59  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 30  2  0  0  0  0
 27 34  1  0  0  0  0
 28 30  1  0  0  0  0
 28 35  1  0  0  0  0
 29 33  2  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 36  2  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 36  1  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67194429

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.19
10 0.37
11 0.28
12 0.41
13 -0.15
14 0.2
16 0.12
17 0.57
18 0.16
19 -0.14
2 -0.68
23 0.3
24 -0.15
25 -0.15
26 -0.14
27 -0.14
28 -0.14
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 0.14
33 -0.15
34 0.14
35 0.14
36 0.19
4 -0.84
46 0.15
47 0.4
48 0.15
5 -0.62
58 0.15
59 0.15
6 -0.48
60 0.15
61 0.15
62 0.15
66 0.15
7 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 2 donor
1 3 acceptor
3 14 21 22 hydrophobe
3 4 5 12 cation
5 4 7 8 9 10 rings
6 19 24 25 27 28 30 rings
6 20 26 29 31 33 36 rings
6 5 12 13 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
1

> <PUBCHEM_CONFORMER_ID>
04014E3D00000001

> <PUBCHEM_MMFF94_ENERGY>
153.2538

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18260263050108229335
10290309 65 18114458960021423603
11513181 2 18057035805656296599
12156800 1 16263249561065447565
12522641 33 17759522171897572173
12788726 201 18269541780482861489
13911987 19 18337092498661625343
13947920 24 17895739708861328661
14004853 49 17978541679250364057
14394314 77 18341056229490589689
14840074 17 18410582798461272579
14931854 50 18193533637636531573
14955137 171 18264220269259786579
15183329 4 18343017800672017918
15274700 242 18042117665991439761
15276724 80 18412548678408080734
15361156 5 18338247058969948326
15849732 13 18412271653323645483
16110190 28 18336552715197191667
17980427 23 16486430895833503841
18336668 15 18040998500920318749
18603816 31 16486962969721234710
19311894 1 18339358686020315339
19958102 18 18336825274059458934
20775438 99 16975281600370806767
21236236 1 18341050718366540416
23559900 14 18340760555045562504
2818148 4 17462863295761411359
3380486 145 18339093699427971731
350125 39 18410575124204508352
4058900 60 17548983252007462944
469060 322 16660652803911192893
504579 68 18115038485081042444
57527358 35 14907031925447653955
6009941 240 17240481429456127027
7226269 152 18408318903988085073

> <PUBCHEM_SHAPE_MULTIPOLES>
706.91
14.73
4.28
1.7
20.85
1.13
-0.43
-1.81
-0.24
-2.92
-0.04
-2.32
0.3
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1525.043

> <PUBCHEM_SHAPE_VOLUME>
394.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$