24796535
  -OEChem-05052403453D

 31 33  0     0  0  0  0  0  0999 V2000
   -2.1290   -2.4275   -0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642   -2.9720    1.0370 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0995   -2.9088   -1.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    3.5745    0.1243 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0127    2.1260    0.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781   -1.7913   -0.0858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201    0.8628   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722   -2.3735   -0.0471 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7868    2.3937    0.0989 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0113   -0.7530   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5485    0.5623   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -1.0390   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -0.0978   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    1.6035    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781   -1.5577   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    1.3274    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976    0.0073    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317    0.2496    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9380   -0.2326    1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810    1.0596   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2935    0.0948    1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0364    1.3872   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8426    0.9047    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043   -2.7517   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    2.6261    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3603   -0.2272    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -0.8598    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646    1.4396   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9209   -0.2798    1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4643    2.0172   -1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8979    1.1598    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  2  0  0  0  0
 20 28  1  0  0  0  0
 21 23  2  0  0  0  0
 21 29  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 23 31  1  0  0  0  0
M  CHG  4   2  -1   4  -1   8   1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
24796535

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.12
11 0.18
12 0.13
13 0.36
14 -0.15
15 0.63
16 0.13
17 -0.15
18 0.09
19 -0.15
2 -0.52
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.15
31 0.15
4 -0.52
5 -0.52
6 -0.55
7 -0.63
8 0.91
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
1 7 acceptor
6 10 11 12 14 16 17 rings
6 18 19 20 21 22 23 rings
6 6 7 10 11 13 15 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>
2

> <PUBCHEM_CONFORMER_ID>
017A5D7700000001

> <PUBCHEM_MMFF94_ENERGY>
79.8863

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.093

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17979638936104523582
12236239 1 17561083588435335057
12390115 104 17980496872780222616
12403259 226 18044651992922130981
12403259 415 18114463358415392749
12507560 40 18187085044730742917
12616971 3 18059851715496432933
12644460 14 18408325479920567346
12730499 353 18335993033513448680
12769317 202 18341888640737499704
12788726 201 17346330262642504833
12930653 34 18193278726278340546
13140716 1 18408603664789500275
13583140 156 18186526475496647731
13631057 29 17841424036687092807
13675066 3 18041002843126797995
13955234 65 18410855447612538602
14178342 30 17825111655795765258
14790565 3 17975700811618299380
15081414 286 18408891723919531117
15196674 1 18410575089649292071
15475509 35 16805599214113906090
15475509 8 17484267183117453830
17349148 13 17775004519032438663
17844677 252 18339084774886687997
1813 80 17629212511220691758
19784866 170 18261113031861177852
19784866 9 18412261778993391448
20157964 124 18411133628686968861
20369508 70 18262516966576277330
204376 136 18412828014691414505
20612939 158 18342174423856051725
20645477 56 18260826033825498157
20645477 70 18340486677406776503
20832881 197 17972038046048300595
21033648 29 17385719154759072629
21065198 57 18334014956830164985
21065199 12 18187369843996186835
21421861 104 18115014230698985170
21452121 103 18335696131093520536
21859007 373 17387952206576579701
22182313 1 17895463739953323341
23227448 37 18338796852921265445
23559900 14 18271805696737177830
25147074 1 18200296823209884943
283562 15 17691395734594747523
335352 9 18411418415162508390
34934 24 18340764926936686340
350125 39 18337393725544369100
3545911 37 18410015467731243625
3886686 26 15665597774905131154
474 4 18339363079687099408
495365 180 18131061649882094122
5104073 3 18336262443905991579
57724786 102 18341903956901860313
59554788 170 18336548205291997581
59554788 62 17968084373996314007
59755656 215 18408888425911765780
633830 44 17988094283658643917
7364860 26 18413392025607454462
8272917 22 18413110558867198612
90127 26 18187931630135036881
9841814 1 18263078817265965106
9981440 41 18121490521553127888
9999458 23 18262519191385180559

> <PUBCHEM_SHAPE_MULTIPOLES>
424.06
11.18
3.16
0.87
9.16
0.27
0
-4.82
0.65
-5.3
-0.11
0.63
0.15
0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
940.106

> <PUBCHEM_SHAPE_VOLUME>
224.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$