439456
  -OEChem-03112023123D

 39 39  0     1  0  0  0  0  0999 V2000
    0.6358   -2.7379   -0.1607 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    0.6905    0.3727 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6178    0.0293    0.6321 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188   -1.3974    0.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064    1.2907   -0.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777    0.4638   -0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277    1.7708    1.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918    0.1010   -2.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801    2.6238   -1.9068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986   -2.5972   -1.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100   -3.8773   -0.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203    0.4962    1.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5508    1.9736    0.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227   -1.1821    1.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6009   -0.7226   -0.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418   -3.0000    0.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1063   -0.5261   -0.3208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2519    1.1458    1.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816   -0.2288    0.5299 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2065    0.3730   -0.6885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4526    1.4219    0.2025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4996    0.7512    1.2023 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2587    1.0763   -1.6723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6772    2.0616   -0.9579 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2022   -0.5330    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234   -0.4090   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0229    2.2204    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670    0.2062    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    1.6348   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783    2.8897   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4169    2.3375    2.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406   -0.4740   -2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492    3.0417   -2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -3.2795   -2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2407   -4.8183   -0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886    0.0810    2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4910    1.8518    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845   -1.5763    2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4874   -1.0091   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 16  2  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  2  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 31  1  0  0  0  0
  8 23  1  0  0  0  0
  8 32  1  0  0  0  0
  9 24  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 23  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439456

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
21
45
19
34
48
50
17
4
33
3
23
32
37
26
44
39
29
40
2
35
43
56
36
10
28
16
20
12
18
57
5
30
11
42
27
15
13
55
14
47
54
7
31
25
24
51
53
41
49
9
8
6
22
52
46

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.51
10 -0.77
11 -0.77
12 -0.77
13 -0.77
14 -0.77
15 -0.77
16 -0.7
17 -0.7
18 -0.7
19 0.28
2 1.51
20 0.28
21 0.28
22 0.28
23 0.28
24 0.28
3 1.51
31 0.4
32 0.4
33 0.4
34 0.5
35 0.5
36 0.5
37 0.5
38 0.5
39 0.5
4 -0.55
5 -0.55
6 -0.55
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 18 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
4 1 10 11 16 anion
4 2 12 13 17 anion
4 3 14 15 18 anion
6 19 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
0006B4A000000001

> <PUBCHEM_MMFF94_ENERGY>
-39.6548

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.556

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18119522146357440237
11578080 2 17830191107505839308
12403814 3 18115009922541169392
13083527 12 18190162508535613923
14178342 30 18265357108685364763
14223421 5 18267869371736177423
14787075 74 17988641964328360993
14863182 85 18263102001467799575
15209289 33 18130220583579405803
15309172 13 18408599258458554684
16945 1 17676490540235874208
17980427 23 17167868555791539932
19010151 120 15864068771428774293
20600515 1 18125461914271282348
20691752 17 17895487916609023195
21330990 113 18335141998586450016
21421861 104 17983878686962596713
22182313 1 17751366067223624533
23402539 116 17749103405126359121
23419403 2 17972593277913667071
23557571 272 17241334555810652197
23559900 14 18048025273094820232
2748010 2 17826514366565965533
3250762 1 17829041018242555789
4340502 62 18201447965034619355
568465 68 18269572683131116129
5845 1 12341903857397568789
633830 44 17988928846864270892
6992083 37 18044938127970032031
81228 2 17835778057088759178
9925002 15 17828488298901162404

> <PUBCHEM_SHAPE_MULTIPOLES>
417.42
6.35
3.28
1.78
0.55
3.25
-0.33
-1.67
2.34
-0.69
-0.69
0.23
-0.56
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
805.005

> <PUBCHEM_SHAPE_VOLUME>
254.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$