264743
  -OEChem-05132412023D

 46 49  0     1  0  0  0  0  0999 V2000
    3.6241    1.4787    0.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075    2.2447    1.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3706   -2.9157    0.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636    0.2610   -0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905    4.1224    1.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661   -3.0944    1.8263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3131   -1.3400    1.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4971    0.2989   -0.6904 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3587    1.3048   -0.5402 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1884    1.1139    0.3889 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6368   -0.9687    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1622    1.0395   -0.3556 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2987    0.3669   -1.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052   -0.0726    0.1926 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8245   -2.1631   -0.4326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6622    2.4303   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596   -1.4658   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5590   -1.7829   -1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -1.9652   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705    3.0651    0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298   -2.7098    0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671    3.1086   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4008   -0.6271    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5676   -0.6065   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5748    0.3069   -1.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5888   -1.4299   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452    1.9873   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424    0.2467    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3770   -0.7804    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942   -1.2628    0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192    0.8754   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610    0.2027   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704   -0.3989   -2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086    1.3388   -2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044   -0.1238    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267   -2.8152   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092   -1.4162   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331   -2.2307   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024   -1.2636   -2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687    2.6452   -1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281    4.1355   -0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5117    1.3522   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7281    0.0885   -2.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4891    0.1990   -2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4677   -1.4612   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5887   -2.0935    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 22  2  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
264743

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
12
10
14
15
13
18
17
11
19
2
5
9
4
8
6
7
20
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.3
10 0.38
11 0.09
12 0.14
13 0.09
14 0.28
15 0.42
16 -0.12
17 0.14
18 -0.29
19 -0.12
2 -0.43
20 0.71
21 0.71
22 -0.3
23 0.71
24 -0.12
25 0.14
26 -0.3
27 0.1
3 -0.43
39 0.15
4 -0.43
40 0.15
41 0.15
45 0.15
46 0.15
5 -0.57
6 -0.57
7 -0.57
8 -0.04
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 2 10 12 16 20 rings
5 3 15 18 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00040A2700000001

> <PUBCHEM_MMFF94_ENERGY>
65.4484

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18261392308357809011
104564 63 18270696250728519004
10906281 52 17983012551200435304
10967382 1 18339926021113395774
11578080 2 17387685016523516999
12035758 1 18122629624036607008
12553582 1 18343026600706124745
12788726 201 18339645525146564034
13140716 1 17980471579295219400
13402501 40 18189340237373692723
14251757 17 17750222635122798493
14787075 74 18335145327170754647
14790565 3 18266751366022468617
14931854 50 18409457968418129142
16752209 62 18409170978724671036
17492 54 18336276737794548366
20691752 17 18188507794942997298
20905425 154 18340769226114553958
21421861 104 18043814182468332561
23419403 2 17107566824260926390
23557571 272 17768228142522859482
23558518 356 18121513353562492336
23559900 14 18118108178736257515
266924 87 18335137553343265525
2748010 2 17907867558522956148
283562 15 18411146809657250872
2871803 45 18410296899905656452
352729 6 17693934099142474293
463206 1 18339920515039656263
484985 159 14395405830344024036
6443956 14 18413107286149910005
70251023 43 18197226845069566827
7471813 234 18121759665252184278
81228 2 17619342105238551051

> <PUBCHEM_SHAPE_MULTIPOLES>
493.98
8.04
4.17
1.4
7.48
2.08
0.06
-3.13
3.41
-0.91
-1.88
-0.09
0.1
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1068.585

> <PUBCHEM_SHAPE_VOLUME>
270.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$