37542
  -OEChem-05102419393D

 29 30  0     1  0  0  0  0  0999 V2000
    1.3923   -0.5531   -1.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880    2.3434    1.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8653    1.0931   -0.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679   -3.2215   -0.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406   -1.8540    0.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685    0.7913   -0.4022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659   -0.3029   -0.0614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    1.5008   -0.3852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8037   -0.0596    0.2197 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.2641    0.5061 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7292    0.9690    0.7805 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5982   -0.9473   -0.3074 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9865    0.7451   -0.5279 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2793   -2.1586    0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891    1.8588   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105    0.1792   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5364   -0.6477    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    0.4929    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    0.0262    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -1.2220   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555    1.4858   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649   -1.9584    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592   -2.4844    1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976    2.7451    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769    0.5940   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    2.8423   -0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -2.9182   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390    0.9174   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6339   -0.5992    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
37542

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
37
28
32
15
52
24
53
47
27
11
23
38
58
31
16
51
13
5
25
7
54
48
20
33
60
1
39
21
55
6
26
12
34
40
59
4
19
56
3
49
14
35
18
46
43
9
50
22
57
2
45
17
30
10
44
41
36
42
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.54
14 0.28
15 0.04
16 0.43
17 0.72
2 -0.68
24 0.4
25 0.4
26 0.15
27 0.4
28 0.37
29 0.37
3 -0.68
4 -0.68
5 -0.57
6 0.31
7 -0.71
8 -0.57
9 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 9 donor
3 6 8 15 cation
3 7 8 16 cation
5 1 10 11 12 13 rings
5 6 7 8 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
000092A600000008

> <PUBCHEM_MMFF94_ENERGY>
32.7102

> <PUBCHEM_FEATURE_SELFOVERLAP>
68.738

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18341048613932473801
10616163 171 18335707203577530555
10618630 7 18260550021909764975
11067466 332 18408892858043279796
12251169 10 18131068264057889829
12500047 106 18261946341616414597
12506688 2 18339645525289294274
12932764 1 17917418835143900437
13296908 3 18336826390254810637
13533116 47 18271526412694720947
14252887 29 18260838119863124979
14350558 41 18260553307327605423
15375358 24 18187642544090999907
15375462 189 18272928319319937182
15375462 6 18409727352613598861
16945 1 18270381880665886116
17804303 29 18194125122772125687
17834074 16 18409730638495610779
19049666 15 18267013960364442537
19107657 46 18335703887968227535
20281407 28 18335708247401834761
20442098 301 18342451552067642823
20645477 70 18342170030009712159
21501502 16 18338517417616228552
21730867 7 18342459261433290034
23184049 29 18191861215366453098
23557571 272 17385435497158448789
23559900 14 18334852779826065316
2871803 45 18334294257889064983
31174 14 18343860026388814865
33824 294 18410853295486113987
474229 33 18335983181443943002
5902787 121 17973715879686806194
7364860 26 18412824651442228710
81228 2 17968099681777240813
9709674 26 18335140856341868843

> <PUBCHEM_SHAPE_MULTIPOLES>
300.58
7.02
2.49
0.85
5.46
1.27
0.04
1.37
0.82
-1.33
0.17
-0.29
-0.14
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
633.235

> <PUBCHEM_SHAPE_VOLUME>
169.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$