123
  -OEChem-04262408363D

 22 21  0     0  0  0  0  0  0999 V2000
    3.4108   -0.6548   -0.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594    0.1478   -0.2906 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602    1.2753    0.5247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4325    1.3416   -0.5219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469   -0.6390    0.6001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796   -1.0318   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    0.1693    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -1.0483    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867    0.1919    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329    0.2481   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -1.9600    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   -1.0200   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719    1.1069    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    0.1475    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739   -1.0908    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510   -1.9521   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460    1.4194    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052    1.9635    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9691    2.0840   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4288    1.4384   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5379   -0.4551    0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936   -1.4996    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
59
47
49
3
58
65
13
51
36
11
54
44
64
14
50
2
56
22
42
17
12
52
60
62
43
68
41
19
7
4
67
37
55
39
24
5
53
10
45
21
40
57
46
29
20
38
30
33
66
28
31
15
23
27
35
61
32
34
26
9
6
25
48
63
8
16
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.55
17 0.37
18 0.37
19 0.4
2 -0.7
20 0.4
21 0.4
22 0.4
3 -0.8
4 -0.85
5 -0.85
7 0.06
8 0.25
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 donor
1 4 donor
1 5 donor
4 2 4 5 10 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0000007B00000001

> <PUBCHEM_MMFF94_ENERGY>
19.5292

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.428

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11240000044464368666
12932764 1 18412539916274143011
14325111 11 18410009935686557971
14390081 3 18410008819195352169
170605 34 18409728456610201866
177051 138 9151172064814710744
18186145 218 18131639975744517018
190213 19 17240198845908316058
20211469 26 11674867905482464202
20281407 28 9727636124137320670
20645477 70 17632587028507577374
21028194 46 18410016537077665674

> <PUBCHEM_SHAPE_MULTIPOLES>
180
7.08
1.2
0.73
0.17
0.12
0
2.02
0.07
0.08
0.01
-0.06
0
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
336.671

> <PUBCHEM_SHAPE_VOLUME>
110.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$