60194061
  -OEChem-04202400333D

 63 67  0     1  0  0  0  0  0999 V2000
    0.2574    4.8609   -0.3831 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470    4.9137    0.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763    5.2939   -1.7627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191   -3.1858    2.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271    1.2652    0.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230   -2.4006   -0.9464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075    3.2683   -0.3005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820    0.0092    0.8842 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709   -2.2305    0.5469 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    1.3287    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2146    2.0497   -0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964    2.5423    0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461    1.2060    1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   -0.0302    0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0278   -1.3146    1.0983 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4081   -1.1839    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130   -0.3669    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623    0.1749    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983   -1.7626    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643   -1.0648   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967   -1.7823    2.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1760   -0.8970    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2821   -1.3489   -1.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441    0.3410   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316    5.7376    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9345   -2.0993   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0449   -2.5483   -2.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631   -2.4728   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5533   -2.3820   -1.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140   -0.3582   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718   -1.7437   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9198   -3.8192   -0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104    2.2516   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718    1.6223   -1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.3897    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148    3.0696    1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306    1.0723    2.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611    2.1066    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480   -2.0634    0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -3.2051    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4071   -1.9195    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081   -1.5667    2.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783   -1.3093    3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5258    0.0026   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311   -0.7595    1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052   -1.5285   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967   -0.4682   -2.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233    1.4204   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    6.8001    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764    5.3900    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838    5.5806   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7189   -2.9829    0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0133   -1.9189   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8017   -2.6804   -3.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196   -3.4587   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420   -3.5506   -0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0636   -3.2880   -2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8998   -1.5576   -2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828    0.1949   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378   -3.4634    3.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9137   -4.1754   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2018   -4.2920   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666   -4.1187    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 25  1  0  0  0  0
  4 21  1  0  0  0  0
  4 60  1  0  0  0  0
  5 18  2  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 26  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 27  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 30  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 29  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 29  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 31  2  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  1  0  0  0  0
 30 59  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
M  END
> <PUBCHEM_COMPOUND_CID>
60194061

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
28
8
17
13
14
19
15
3
22
2
27
18
9
7
21
6
26
5
4
11
25
10
24
12
16
23
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.33
10 0.16
11 0.31
12 0.31
13 0.3
14 -0.16
15 0.48
16 -0.33
18 0.57
19 -0.15
2 -0.65
20 0.06
21 0.28
24 -0.15
25 0.11
28 -0.15
3 -0.65
30 -0.15
31 0.08
32 0.28
4 -0.68
40 0.27
48 0.15
5 -0.57
56 0.15
59 0.15
6 -0.36
60 0.4
7 -0.75
8 -0.66
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 9 cation
1 9 donor
4 7 10 11 12 rings
5 9 14 16 17 19 rings
6 17 19 24 28 30 31 rings
6 20 22 23 26 27 29 rings
6 8 10 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
03967D0D00000001

> <PUBCHEM_MMFF94_ENERGY>
75.0552

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.173

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 17200487896898641159
10930396 42 18048002394917599552
11045515 52 18340485577794733348
11115154 58 18410288095713596125
11763715 3 18338535040510538612
12788726 201 18045785576789255928
13149001 5 17968944226602252635
13590594 115 18411144606512945761
14068700 675 17917712413470527875
14347332 77 18194683662290701150
14556957 393 18117303414124273630
14739800 52 12902090068235940591
14955137 171 18263669319276204977
15021287 119 18341626906200134427
15361156 5 18049750454854347894
15439362 3 18122340439805096133
15775530 1 17610067041325911763
15878777 1 16843071803039071993
16087824 20 17977953380880314961
16988056 13 18264192764210550269
19319366 153 17607811595770657953
20775438 99 17836625780538827407
21344244 246 18196649824934347326
23536364 44 18189325793161124415
23559900 14 18192148411413773147
238 59 17979639257814841047
23929065 36 18121198898075046842
24771293 8 18271518814634200904
24771750 20 17539706002552016764
255183 313 17766299586280119712
283562 15 18117565028929704522
4015057 19 18334866064244489930
4017518 198 17694782222884389156
4353968 344 18267870485372956662
4409770 3 17906731406234246933
46194498 28 18119227696806495495
5080951 261 17699264596244942494
5969126 39 18339641136476283118
6004065 56 18194958763313742240
6700243 42 17700724803494350564
70251023 43 18268986652324366295
9981440 41 17330263382682917401

> <PUBCHEM_SHAPE_MULTIPOLES>
618.1
10.88
6.93
1.73
3.34
13.07
-0.42
-15.84
6.22
-5.81
1.5
1.56
-1.06
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1318.454

> <PUBCHEM_SHAPE_VOLUME>
349.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$