24856165
  -OEChem-05052407593D

 39 41  0     0  0  0  0  0  0999 V2000
    5.6645   -1.1299   -0.2110 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6384    0.9833    0.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370   -2.5647   -0.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4509   -0.6211   -1.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915   -0.4120   -1.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5413    0.7465    1.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8603   -3.0190   -0.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571   -0.5664    1.2463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839   -1.7026   -0.9831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6846   -1.1314    0.5379 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519    0.9842   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198   -0.3162   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819    1.6533   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721   -0.2676    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656    1.5859   -0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061   -0.9179    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    0.9358   -0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412    1.7682    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572    2.8575   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361    2.9321   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504    1.3641    0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456    0.2796    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751   -0.6156   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0587    0.0169    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6796   -0.8214    2.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2217   -2.0215   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9282   -0.7688    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045    2.5609   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777   -1.8907    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549    1.4264   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284    3.5996   -1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167    3.7380   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4678    2.0597    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9518    0.2707    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4264   -0.8229    3.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563   -0.0285    2.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1812   -1.7937    2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6317   -2.3420   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5866   -1.3499    0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7 26  2  0  0  0  0
  8 25  1  0  0  0  0
  8 34  1  0  0  0  0
  9 23  1  0  0  0  0
  9 26  1  0  0  0  0
  9 38  1  0  0  0  0
 10 24  1  0  0  0  0
 10 26  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 19  2  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24856165

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 1.45
10 -0.49
11 0.05
12 -0.01
13 0.09
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.09
19 -0.15
2 -0.28
20 -0.15
21 -0.11
22 0.03
23 0.62
24 0.62
25 0.36
26 0.69
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.42
38 0.37
39 0.37
4 -0.65
5 -0.57
6 -0.57
7 -0.57
8 -0.91
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
5 2 13 18 19 20 rings
6 11 12 14 15 16 17 rings
6 9 10 22 23 24 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
5

> <PUBCHEM_CONFORMER_ID>
017B466500000002

> <PUBCHEM_MMFF94_ENERGY>
53.7512

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.974

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15913608380182589968
10319926 262 17632582642918596041
10622 236 17605540064650680162
10753850 27 18334008419552323883
11089746 13 8430309118084084558
12107183 9 18270132227629743433
12166972 35 17022911159315236812
12236239 1 18341622533116577749
12422481 6 17988370273350441535
12553582 1 18335414673328255929
12596602 18 17703793642941138371
12616971 3 18335147496260886845
12633257 1 15769491036296850117
13103583 49 18201731651993483225
13862211 1 18260545624016306266
14347332 77 18187643574814930100
14767858 380 17968394407028155980
15183329 4 18260268572692912698
15326921 28 17840313216416410001
15348495 7 16415472766516457234
15537594 2 18335708208499449811
16110190 28 18202002152711392287
17349148 13 17749111054732002328
17780758 139 17989490701954135177
17857418 61 18334012779007523808
1813 80 18188224159967444397
19377110 9 18411698812013380440
19841028 212 18193835071421633795
200 152 17821731615497246588
20028762 73 18411135840469305230
21033648 29 14979695277488831545
21267235 1 18335434451462821356
21315759 148 17418377957144317734
22061861 79 15791730789383239850
22950370 63 18410862087542501997
23522609 53 18050604877899002620
23559900 14 18341601620937144649
23569914 152 13048989073840592274
2748736 6 10231753362335817018
2838139 119 8935000360706069846
3004659 81 18186518825737386940
312425 54 17917714573701733275
314194 84 18335432308464122849
3388396 114 16589462793752491524
3472631 163 7997975673758471067
351380 3 18334861610173155306
397830 11 17417802981029221552
4098825 35 15574988413080885157
46194498 28 17096923796960309693
5104073 3 17916875737120145945
559249 180 18413392038798096975
59682541 52 14490735850545615354
7970288 3 18410572928880400407

> <PUBCHEM_SHAPE_MULTIPOLES>
488.76
16.8
2.8
1.38
5.47
0.41
0.69
-13.37
2.98
-2.08
-0.78
0.82
-0.28
-1.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
1053.956

> <PUBCHEM_SHAPE_VOLUME>
268.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$