24989968
  -OEChem-04202401193D

 55 59  0     0  0  0  0  0  0999 V2000
   -1.8032   -0.5637   -2.8758 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702    1.1693    1.0350 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7017    2.8477    2.0914 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8225   -2.1924   -1.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788   -0.2422   -0.0083 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9388    2.0368    0.5923 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -1.5799    0.1980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818   -1.0260   -0.3767 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157   -1.1457   -0.1470 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772   -3.2684    0.7706 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6510   -0.1537   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    0.4654    1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    1.3130   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5680    1.9332    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3295    3.4363    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493   -2.0208    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802   -1.6632   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504   -2.9230    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7481   -1.8508   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624   -3.0336    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642    0.2657   -0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   -3.7324    0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202   -1.5161   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322    0.4698   -2.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783    1.3505   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099   -0.3496    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141    1.7584   -2.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604    2.6392   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284    2.8430   -1.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133    0.0703    1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455    0.3107   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522    1.1505    2.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4846    1.3910    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879    1.8107    1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7173   -0.6461   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3607   -0.6611    0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1179    0.4460    1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731   -0.0059    2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1093    1.3405   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4561    1.7849   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056    2.4180    2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585    2.4461    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6800   -2.1982    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2773    3.9605    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6924    3.9664   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3679    3.5092    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594   -3.8850    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845   -4.7327    1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568    1.9168   -3.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    3.4834   -0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925    3.8464   -2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6157   -0.4329    2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1642    0.0032   -1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7449    1.4768    3.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2897    1.9066   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 34  1  0  0  0  0
  4 23  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 43  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 10 16  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 32  1  0  0  0  0
 30 52  1  0  0  0  0
 31 33  2  0  0  0  0
 31 53  1  0  0  0  0
 32 34  2  0  0  0  0
 32 54  1  0  0  0  0
 33 34  1  0  0  0  0
 33 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24989968

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.19
10 -0.62
11 0.27
12 0.27
13 0.27
14 0.27
15 0.27
16 0.72
17 0.11
19 -0.24
2 -0.19
20 -0.15
21 -0.02
22 0.16
23 0.57
24 0.19
25 0.19
26 0.09
27 -0.15
28 -0.15
29 -0.15
3 -0.19
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 0.19
4 -0.57
43 0.4
47 0.15
48 0.15
49 0.15
5 -0.53
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
6 -0.81
7 -0.51
8 0.33
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 6 cation
1 7 donor
4 7 9 10 16 cation
5 8 17 18 19 20 rings
6 21 24 25 27 28 29 rings
6 26 30 31 32 33 34 rings
6 5 6 11 12 13 14 rings
6 9 10 16 17 18 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
6

> <PUBCHEM_CONFORMER_ID>
017D511000000001

> <PUBCHEM_MMFF94_ENERGY>
104.1911

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.79

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18125720084945180081
11115154 58 17482807345995332215
11578080 2 18190733142676079637
12128747 34 17701538643736306400
12422481 6 17603589616399936284
14068700 675 17979348991357437847
14114211 80 18338243777350949334
14790565 3 18411703166566353912
14840074 17 18040439910052838420
15163728 17 15768953259363061195
15420108 30 18341896260520964679
15840311 113 18269285573458421713
16067689 134 18271544021449802968
16067690 210 17059795363564807176
17980427 23 18131073685119195709
21033648 29 17531814516316852777
3493558 16 17488480597405677840
350125 39 18117842101591842854
392239 28 18335974286303052338
4112364 45 17841166459341421465
469060 322 18040432226171482934
50009960 94 16228890162015559627
5104073 3 18187361047819561674
56638632 10 18340763827663435789

> <PUBCHEM_SHAPE_MULTIPOLES>
642.13
13.12
4.23
1.95
12.27
1.49
0.65
-10.66
-5.4
1.88
-0.52
-2.26
-1.39
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1424.448

> <PUBCHEM_SHAPE_VOLUME>
345.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$