24798720
  -OEChem-10081917093D

 44 44  0     1  0  0  0  0  0999 V2000
    5.4090   -0.0554    0.0564 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626    1.2414   -0.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959   -1.0050   -0.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4137   -2.3181   -0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    1.7080    1.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8488    0.2021    0.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503    3.3961   -1.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927   -2.9381    1.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1277   -0.7207    0.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842   -1.6403    0.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631    0.0554   -1.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3769    0.8238    0.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3069    1.6820    0.1701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -0.3945   -0.0431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0489    1.1198   -0.2647 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3660   -0.9548   -0.4164 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4921   -0.1561    0.2504 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1325    1.8041    0.4298 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8702   -0.5860   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936   -2.1995   -0.2974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8995    2.7761   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084   -3.1312   -1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714   -1.8480    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153    3.1390    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309   -0.6049    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642    1.3013   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -0.9404   -1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742   -0.2937    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    2.8692    0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500   -0.4201   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445   -1.6448   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477    1.2809    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198   -2.3364    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662   -2.7105    0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828    2.4607    2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581   -3.3387   -2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937   -4.0817   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881   -2.6736   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966    3.2410    1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5703    4.0905   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9519    2.3598   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9610   -2.7055    1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4806   -2.0349    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3329    0.0027   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 18  1  0  0  0  0
  5 35  1  0  0  0  0
  6 19  1  0  0  0  0
  7 21  2  0  0  0  0
  8 23  1  0  0  0  0
  8 42  1  0  0  0  0
  9 23  2  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24798720

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
33
23
24
3
10
32
21
18
7
31
17
16
29
26
14
30
2
11
5
9
27
15
19
22
12
8
25
6
13
4
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.51
10 -0.77
11 -0.77
12 -0.7
13 -0.73
14 0.28
15 0.3
16 0.28
17 0.28
18 0.56
19 0.28
2 -0.56
20 0.34
21 0.57
23 0.66
24 0.06
3 -0.56
32 0.37
33 0.4
35 0.4
4 -0.68
42 0.5
43 0.5
44 0.5
5 -0.68
6 -0.55
7 -0.57
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
017A660000000001

> <PUBCHEM_MMFF94_ENERGY>
15.3933

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.352

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18123465253106500367
12293681 160 17485915342310577321
12403259 415 18059852883727680408
12553582 1 18265886028949021267
12616971 3 17240766143260210524
13073987 5 18335414678440894514
13140716 1 18412544305820760888
14251751 93 18335137570501710656
14713325 29 18335421244781082665
14790565 3 17910960132297548680
15042514 8 18409168774947544616
1813 80 18267037217628084198
19784866 135 18337390538820618843
21041028 32 18191031299347556471
21236236 1 18411697668860463264
21339142 126 18412543249601378991
22182313 1 17916883321657818358
22224240 67 18196376923404235681
23402539 116 18341889748928654870
23419403 2 17417232364142712049
23557571 272 18201173091491266702
23559900 14 18130503021462182054
23598288 3 18271229548170246158
283562 15 18337101354082745171
350125 39 18411422846867793657
3759504 43 18265893558226794077
4058900 60 17762343513668721273
4409770 3 18411130321567399911
5104073 3 18338224991416964682
559249 180 18264202514076176090
7237137 82 18410015455041540532
81228 2 18264468729197555809

> <PUBCHEM_SHAPE_MULTIPOLES>
428.21
11.26
3.87
1.12
19.6
0.64
-0.05
-1.03
0.7
-7.18
-0.56
-0.26
-0.02
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
846.591

> <PUBCHEM_SHAPE_VOLUME>
254.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$