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65110
  -OEChem-10221922283D

37 38  0     1  0  0  0  0  0999 V2000
    4.8194    1.2016   -0.3365 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945   -0.6039    1.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457   -2.4369   -1.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243   -3.2254    0.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8352    0.0024    0.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583    2.1845    0.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    2.0173   -1.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1595    0.7596   -0.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7169    0.1604   -0.3824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545   -0.1597    0.3411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5655    1.8159    0.1919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387   -1.6899   -0.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2793    2.3953   -0.2868 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2953   -1.4394   -0.7548 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6330   -1.8863   -0.1989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4724   -1.1251    0.5202 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8209   -0.9487    0.9897 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5503    0.3360    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745   -0.4277    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198    1.2022    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766    0.8056    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8643    1.0624   -0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205   -0.5447   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329   -1.8690   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035   -2.0213    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464   -1.4503    1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417    0.9741    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918    0.9031   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070   -3.2415   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851   -3.4662    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    1.6924    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462   -2.5106    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3202   -1.8818   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546    2.9632    0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266    2.7534   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6309    3.1666   -0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2522    2.6325   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  9 22  2  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 19  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 22  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65110

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
36
26
22
60
38
63
41
52
8
24
32
42
18
50
29
53
43
56
35
19
11
48
64
21
58
65
39
59
14
40
2
44
55
33
16
6
23
51
62
49
25
61
45
15
1
57
47
46
12
31
34
7
5
17
13
37
20
28
3
30
9
10
54
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.51
10 0.05
11 -0.57
12 -0.88
13 -0.8
14 0.28
15 0.28
16 0.54
17 0.28
18 0.28
19 -0.07
2 -0.56
20 0.04
21 0.14
22 0.72
29 0.4
3 -0.68
30 0.4
31 0.15
32 0.4
33 0.4
34 0.5
35 0.5
36 0.37
37 0.37
4 -0.68
5 -0.55
6 -0.77
7 -0.77
8 -0.7
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 12 cation
1 12 donor
1 13 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 10 11 20 cation
4 1 6 7 8 anion
5 10 11 19 20 21 rings
5 2 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000FE5600000004

> <PUBCHEM_MMFF94_ENERGY>
10.9866

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.249

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18342177773550896920
10670039 82 18339369574157984580
10759866 29 18340763754400740627
11796584 16 10591770861117633017
12173636 292 18193837270265164350
12633257 1 16081370799534548020
12788726 201 17247810967451952530
12824470 246 10519718769233231910
14341114 328 17458059387182424880
14528608 73 18342171167975565573
15183329 4 18341343202235435182
15961568 22 18113901516031316973
17980427 23 17168716343955201823
193927 3 10663819723534618396
19784866 140 15698002907445765691
21524375 3 18408605877097954162
21637258 2 12391509750466318964
22620623 9 16915929867427934007
23227448 37 18187648050075627677
23559900 14 18126276446498092043
2838139 119 18410568492168348308
3472631 163 18187080603766396101
351380 3 10303816475580936492
4325135 7 18333450967647690895
474 4 17967819353208125256
5104073 3 18188776029300478225
67856867 119 18336818689521315658
81539 233 18409166584767515746
8863177 126 11527078197240257949
9981440 41 18261394480978570714

> <PUBCHEM_SHAPE_MULTIPOLES>
389.72
11.84
2.72
1.03
1.35
0.82
0.07
-9.7
2.23
0.68
0.39
0.75
0.1
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
806.092

> <PUBCHEM_SHAPE_VOLUME>
226

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Showing structure for #

Structure for #<Compound:0xa2027fcc>