25245584
  -OEChem-04182423023D

 34 36  0     1  0  0  0  0  0999 V2000
    2.0522    0.4952    0.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285   -2.2848   -1.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7376    2.6410    0.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419   -2.1512    0.3836 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2350    0.2706    0.1629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681    1.8941   -0.3670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934   -1.5537    0.5421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997   -0.8362    0.1928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677    1.4000   -0.4421 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989   -0.9804   -0.4766 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7228   -0.9962   -0.8206 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3312    0.2869    0.3558 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0826   -0.4171    0.4368 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6432    1.5127   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797   -0.2882    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002    1.5820   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3538    0.7344   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100    0.4241   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315   -1.7334    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625   -1.0399   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347   -0.3449   -1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815    0.2002    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558   -1.1809    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973   -2.1712    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5372   -2.1418    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3659   -3.0369   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    1.7106   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943    1.3899   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318   -2.6154   -1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322    2.2604   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9393    3.4083   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4794   -2.7319    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797    2.3412   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6471    1.1497   -0.4426 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 29  1  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 19 32  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
25245584

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
16
26
43
23
27
41
3
20
7
42
36
14
39
30
13
6
11
18
4
37
19
32
33
38
28
40
22
5
17
15
25
29
12
35
1
34
21
10
31
8
24
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 0.5
11 0.28
12 0.28
13 0.54
14 0.28
15 0.11
16 0.04
17 0.23
18 0.41
19 0.47
2 -0.68
24 0.45
25 0.45
26 0.45
29 0.4
3 -0.68
30 0.15
31 0.4
32 0.15
33 0.4
34 0.4
4 -0.85
5 0.05
6 -0.57
7 -0.57
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 cation
1 4 donor
1 9 cation
1 9 donor
3 5 6 16 cation
3 5 7 15 cation
3 7 8 19 cation
5 1 10 11 12 13 rings
5 5 6 15 16 17 rings
6 7 8 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0181379000000002

> <PUBCHEM_MMFF94_ENERGY>
44.5225

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.736

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410291389246590844
10616163 171 18339927111829704991
107287 299 17988929985056581918
11132069 177 18408037433406782905
11405975 8 18336828597904891841
11578080 2 16662021713410619324
12633257 1 18268153054384152762
13214271 11 18338513148703378245
13296908 3 18407761443224602571
13675066 3 17821736018091497457
15196674 1 18409167714512401315
15219456 202 18412827992625877299
15375358 24 18410291415343188927
15375462 6 18408888464381445606
15536298 74 18409451401096810004
16945 1 18124889966582389230
18175812 5 18411700976011726670
18186145 218 17530679892365879495
200 152 17417521424395423207
20201158 50 18272090431319740111
20279233 1 18341896260135654335
20510252 161 18411420592532001617
20645477 56 18187929443891272669
20645477 70 18272932687222770687
21501502 16 18341338790428517128
221490 88 18409738352552565874
23402539 116 18334568019115016110
23557571 272 18262531388801650494
23559900 14 18338231570800654034
296302 2 18413392059560900429
474 4 17023756752571698068
495365 180 17774421833292628129
5104073 3 18407762534220019649
58051976 378 18343302569967454156
69090 78 18341044125876415175
7364860 26 18411136914342185992
81228 2 18116449063140019833
8809292 202 18336270050277540139
9709674 26 18340492153574858255

> <PUBCHEM_SHAPE_MULTIPOLES>
343.52
8.22
2.36
0.82
2.13
0.1
0.05
1.2
0.02
-1.17
0.14
-0.28
-0.15
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
743.89

> <PUBCHEM_SHAPE_VOLUME>
185

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$