67927929
  -OEChem-04252400593D

 62 64  0     1  0  0  0  0  0999 V2000
   -1.9309   -2.7976    1.5014 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948    1.1639   -1.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284   -0.2277   -0.2369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    3.4495    0.1361 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.9162    0.4243    0.4101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178    1.1611   -0.6755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3576    2.0551    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169   -0.6234    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577   -1.0842   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005    1.2327   -2.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   -1.7843    0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2787   -2.2908    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    0.0987   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964    3.6358    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -0.2980    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3917   -0.7917   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691    4.3264    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073   -2.1762    1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5476   -0.9889   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    0.3582   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093   -1.4348    0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3985   -3.1402    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263    1.1553    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640    0.4765   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958    5.0705    1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5001   -1.6418   -1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5048   -2.8157   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4606   -1.7635   -1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706   -0.7493    1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3431    1.4718   -0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087    2.1835   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.7202    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768    1.0353   -2.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204    0.5299   -2.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509    2.2374   -2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3015    0.7903   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495    3.0058    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123    3.3659    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4749    0.1112   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242    5.3835    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258    4.1643    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1866    4.1723   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775   -3.0702    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6690   -1.6164    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9638    0.9824   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6018    0.1629   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946   -1.8006    1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4204   -4.0664    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878    1.4399    1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    2.0837   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063    5.7614    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788    5.4211    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3459    5.1354    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3585   -1.3801   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151   -0.1023    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3644   -3.4780   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7499   -2.7271   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497   -1.9615   -2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3740   -1.2002   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6823   -1.6872    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5924   -0.3615    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1000   -0.0435    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 24  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 55  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 18  1  0  0  0  0
 12 22  2  0  0  0  0
 13 15  2  0  0  0  0
 13 36  1  0  0  0  0
 14 25  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 21  1  0  0  0  0
 15 24  1  0  0  0  0
 16 26  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 27  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  2  0  0  0  0
 26 54  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67927929

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
47
9
52
20
46
32
11
48
30
44
38
19
45
54
22
25
50
23
37
49
6
34
24
36
51
10
40
26
31
14
27
28
33
7
29
35
5
42
8
4
53
12
2
41
16
17
18
21
39
13
15
43
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.2
11 0.1
12 0.1
13 -0.15
14 0.27
15 0.09
16 -0.15
17 0.27
18 -0.15
2 -0.57
21 -0.15
22 -0.15
23 0.3
24 0.54
26 -0.15
27 -0.15
3 -0.57
36 0.15
39 0.15
4 -0.81
43 0.15
47 0.15
48 0.15
5 -0.73
54 0.15
55 0.37
56 0.15
6 0.37
7 0.27
8 0.1
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 cation
1 4 cation
1 5 donor
3 19 28 29 hydrophobe
6 1 3 8 9 11 12 rings
6 8 11 13 15 18 21 rings
6 9 12 16 22 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
2

> <PUBCHEM_CONFORMER_ID>
040C7F7900000003

> <PUBCHEM_MMFF94_ENERGY>
112.2789

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.626

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18268711778643642355
11578080 2 15767287542539564217
12166972 35 17822570620231210764
12293681 160 18261377971804409027
12403260 363 18335423491344644044
12741549 16 17203327840426051203
12788726 201 18408877434958326787
12954195 1 18409451362616236066
13540713 5 18044927983294598938
13782708 43 17775288283342938494
14068700 675 18261951946337583660
14118638 360 18335425708064681684
14347332 77 18410853261722539542
14713325 29 18271529693163316645
14790565 3 17257095866169052506
14866123 147 18412270510667477769
14931854 50 18115008793434535735
14955137 171 18124035886845766511
15183329 4 17894349974152114846
15420108 30 17973722468003075328
15927050 60 18122630439901219922
16087824 20 18339923711598130641
16090146 7 17386020480922040666
19311894 1 18268717100224868416
19958102 18 17894620483602773286
21267235 1 17968660544387248667
21756936 100 18198060283399177904
21814621 53 17703219595847421202
23558518 356 18263653878720978259
23559900 14 18043244850077522804
23929065 36 18341881987885730672
25147074 1 18042398045920443890
283562 15 18335419075801668355
3004659 81 17822565126962919694
3298306 158 17257095294928625869
3610482 184 18044404693781157156
497634 4 18186799167159230052
5171179 24 17471859581193458939
57527585 103 17024057936757600539
5969126 39 18201432597420179261
59755656 215 18259980492325707950
59755656 520 18265055721729216236

> <PUBCHEM_SHAPE_MULTIPOLES>
579.84
15.14
5.17
1.37
31.77
7.3
-0.23
-9.06
-3.13
-8.95
2.34
-0.28
-0.01
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
1199.127

> <PUBCHEM_SHAPE_VOLUME>
333.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$