24899524
  -OEChem-05122419263D

 41 42  0     0  0  0  0  0  0999 V2000
   -6.5607    0.0275    1.5572 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8009   -1.3881   -0.0684 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8130    0.7473   -0.4791 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3166   -0.9121   -0.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032    1.8779    0.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412   -0.4661    0.1408 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602    0.3424   -0.5917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483   -0.2742   -0.5141 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8223    1.1890   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827    0.8682   -1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.0831    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130   -0.4443   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1408   -0.2403    1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4943   -0.7253    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635    0.7572   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9522   -0.7716    1.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493   -0.2582   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -1.3906   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732    0.8893    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127   -0.2278    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0887   -1.3753   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548    0.9046    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1898   -0.2125    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887    2.2228   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    1.6812   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303    0.8290   -2.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247    1.2023    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    1.9049    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9361   -1.3001   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4170   -0.5806   -1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877   -0.2366    2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389   -1.0817    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7962   -0.6233   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4179   -1.5556    2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7980    0.2001    2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0214   -1.0026    1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669   -1.1452   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332   -2.2912   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551    1.8031    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6618   -2.2670   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333    1.8027    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24899524

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.34
12 0.3
13 0.3
14 0.57
15 0.69
16 0.06
17 0.12
18 -0.15
19 -0.15
2 -0.34
20 -0.14
21 -0.15
22 -0.15
23 1.16
3 -0.34
33 0.37
37 0.37
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
5 -0.57
6 -0.66
7 -0.73
8 -0.55
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
1 7 donor
1 8 donor
6 17 18 19 20 21 22 rings
6 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
3

> <PUBCHEM_CONFORMER_ID>
017BEFC400000001

> <PUBCHEM_MMFF94_ENERGY>
44.0044

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16486969614114125186
10299344 5 17458345230008889674
10753850 27 17676481731969788352
11089746 13 16845569829354212705
11315181 36 18343587356480085633
11524674 6 18060700611134885207
11638347 137 15985109600136561094
11724838 91 12967120623278682364
12166972 35 17967536791399526197
12236239 1 18114184155054336437
125118 31 14620804781470849042
12516196 113 17060621105049135792
12616971 3 18409726304688863420
12730499 353 13190339059182419056
13073987 5 17059784308160120010
13533116 47 17748824116113649696
13668630 136 16660364774856606058
13685833 64 18333449846323544968
13862211 1 18412263965263347333
14123256 10 10737286844197473270
14251752 14 18113333090136478477
14251764 18 18131070458823153308
14528608 73 11097850804658938165
15183329 4 18334579035732309175
15348495 7 17417805209695495106
15537594 2 17895184515397284602
17857418 61 18408319986583763142
19489759 90 17704073988979564745
20157964 124 13614527355096002412
21130935 74 16773806870126116999
21150785 3 13623533463144167778
21267235 1 18407764732979471692
22061861 79 15936405645783267466
221357 26 14779262008415777086
22224240 67 16271921614904529190
23035841 295 18260265252440086747
23081809 10 18341335599600125893
23198884 109 15502375612789002749
23402539 116 17918273173802738885
23522609 53 17898038826150781661
23559900 14 17988643059487077176
2767999 5 11383831571910437522
28498 318 18186516579759719487
29717793 49 17603308141987435556
3004659 81 18335991925997546612
3472631 163 9871456648130436970
351380 3 18040429984668085146
4073 2 17824548697884957440
4325135 7 8142085359822932754
4340502 62 15482673485395055156
445580 37 12396569716263472071
46194498 28 15213019345827136230
465052 167 17748830717752800330
5104073 3 18129386075929162467
5207 217 9223228554929921229
5385378 56 17916600739091591991
559249 180 18411416237588189591
59682541 35 15482379937123064458
59755656 215 18411419475328873151
59755656 520 17168143464385629835
6438161 24 15213288722049474000

> <PUBCHEM_SHAPE_MULTIPOLES>
424.83
21.03
1.35
1.21
1.5
0.1
-0.18
-6.81
-4.25
0.2
0.06
-1.55
-0.05
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
885.482

> <PUBCHEM_SHAPE_VOLUME>
240.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$