8567
  -OEChem-04262405143D

 30 29  0     1  0  0  0  0  0999 V2000
   -0.3018    2.3198   -0.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145   -0.0423   -1.7145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933    1.7714    0.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238    0.2478    1.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0957   -2.0373    0.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288   -0.8347   -0.1839 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918    1.0188    0.2367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9314   -0.0167   -0.2883 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5394    0.7493   -0.2307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3761    0.2704    0.1756 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0536   -0.6129    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3986   -0.7318   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351   -2.1018    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744    1.0375    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -1.0120    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.8147   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918    1.2650   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -1.4192   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130   -0.6437    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197   -0.7453   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4025   -0.4821   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563    2.9512    0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332    0.8523   -2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0205   -0.0753    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    1.7353    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134    1.0673    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381   -2.9431   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9497   -2.1229    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608   -2.2500   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677   -2.0033    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5 12  1  0  0  0  0
  5 30  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8567

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.28
11 0.27
12 0.28
13 0.27
2 -0.68
22 0.4
23 0.4
24 0.36
25 0.4
26 0.4
3 -0.68
30 0.4
4 -0.68
5 -0.68
6 -0.9
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 cation
1 6 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000217700000003

> <PUBCHEM_MMFF94_ENERGY>
26.0917

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.923

> <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18342453802751669279
12006461 19 18412545392605527706
12897270 3 15357698586850065988
18186145 218 13551479176051814078
19422 9 18343026600822175866
20281407 28 18409730625742480290
20281475 54 18410297973847998602
20645477 70 18336537304844361127
20711983 138 18041284278963714369
20711985 344 17314498249655845821
20871998 22 18410569587458556384
20871999 31 14562824282522620491
22485316 2 18335699425428310426
23500284 214 10663809802196977550
3248919 1 17418383479987028669
528716 315 14273747243477900491

> <PUBCHEM_SHAPE_MULTIPOLES>
233.21
6.3
2.03
0.97
2.46
0.07
-0.04
-4.48
0.63
0.81
0.11
-0.56
0.01
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
434.88

> <PUBCHEM_SHAPE_VOLUME>
145.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$