60193890
  -OEChem-04202411293D

 65 69  0     1  0  0  0  0  0999 V2000
    2.9465    2.9977    1.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8193   -0.5974   -1.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774    3.1570    0.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646   -5.0707    0.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978    2.0486   -0.0247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5568    1.0339   -0.5366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2610   -2.4380   -0.1630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087    1.0294   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484    1.7939    0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666    1.5375   -1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032   -0.5112   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885    1.5710   -1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431   -1.1033   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674   -0.4423   -0.5830 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0763    3.3260   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775   -1.4947   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659    2.6012    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498    2.6896   -0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3891    3.1096   -0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1276    2.4640    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813   -2.7047    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327   -0.8571   -1.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4231    1.9318    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770   -1.5099    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134   -3.4273   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -3.9207    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5944    1.3364    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -2.7196    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077   -3.9063    0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4358    2.4324    1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6708    1.8957    2.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726   -6.2523    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725    1.2026    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960    2.7143    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200    2.3383   -2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273    0.7817   -1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969    2.6662   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572    1.2471   -2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113   -0.7259    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9005    4.3163    0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576    1.6813   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4798    3.2924   -1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0873    3.9372   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4169    2.4704   -1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9817    1.3910    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469    2.8594    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178   -1.9249   -2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365   -0.3098   -2.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641   -0.6000   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974   -4.0844    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785   -2.9517    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372   -3.9994   -0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142   -4.8144    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216    0.6758    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2178    0.7628    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -2.7231    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2251   -0.8644   -2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348    3.0001    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7637    3.1454    0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3906    1.2073    2.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2439    2.7180    2.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3224    1.3616    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556   -7.0814    1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754   -6.4856   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689   -6.1980    1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 22  1  0  0  0  0
  2 57  1  0  0  0  0
  3 23  2  0  0  0  0
  4 29  1  0  0  0  0
  4 32  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  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 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 40  1  0  0  0  0
 16 21  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 26  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 29  2  0  0  0  0
 26 53  1  0  0  0  0
 27 30  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 29  1  0  0  0  0
 28 56  1  0  0  0  0
 30 31  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
60193890

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
10
29
15
6
8
21
30
27
14
17
22
33
18
19
36
3
23
35
20
13
37
31
25
16
26
34
12
4
9
32
7
28
5
2
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.57
10 0.22
11 -0.16
12 0.3
13 -0.33
14 0.48
15 -0.19
17 0.57
18 0.16
19 -0.2
2 -0.68
20 -0.2
21 -0.15
22 0.28
23 0.57
24 -0.15
25 0.26
26 -0.15
27 0.06
28 -0.15
29 0.08
3 -0.57
32 0.28
4 -0.36
40 0.1
43 0.1
44 0.1
45 0.1
46 0.1
49 0.15
5 -0.51
53 0.15
56 0.15
57 0.4
6 -0.66
7 0.05
8 0.16
9 0.22

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 31 hydrophobe
1 4 acceptor
1 7 cation
4 5 8 9 10 rings
5 7 11 13 16 21 rings
6 16 21 24 26 28 29 rings
6 6 8 11 12 13 14 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>
03967C6200000001

> <PUBCHEM_MMFF94_ENERGY>
84.1752

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.006

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18340495542499681825
1100329 8 18269275672888488610
11049842 53 18044401493951277300
11135609 187 18263910172584209253
12788726 201 17471029432275416492
13140716 1 18409169930404607994
13540713 5 18201709614795674277
138480 1 18049432652848600654
14114211 68 17899733135536211054
14363568 33 18120378657335741622
14400156 96 18263376824136956077
14444916 359 18336839641031070964
14790565 3 18409728491450150408
14866123 147 18122344846478062386
14955137 171 17906460926737498707
15042514 8 17254273948123472306
15230672 131 18335421301660422436
15324884 4 17387406849125408781
15439362 3 18263351517276486365
15927050 60 18341337755188606471
16090146 7 18118400885136544933
19319366 153 18341622515974054081
20642791 35 18199481990857259908
21133665 82 18341334500943261412
21796203 349 17763213261641212747
249999 5 18338243647916537121
25147074 1 18131060512275060101
283562 15 18053375789287261975
3383291 50 18049715523531433674
3411729 13 18341060626903688393
469060 322 17332817045545768266
5385378 56 18339371781201410889
563151 74 18267328502858868569
57527295 17 17560518512262417900
79837 15 18120936367687570482
9896288 288 18196383730262313267
9981440 41 18263076772365289682

> <PUBCHEM_SHAPE_MULTIPOLES>
620.12
11.55
7.52
1.36
0.49
11.85
-0.02
-16.55
3.28
-8.14
2.61
1.78
-0.6
-2.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
1331.238

> <PUBCHEM_SHAPE_VOLUME>
345.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$