500
  -OEChem-06042102283D

 21 20  0     0  0  0  0  0  0999 V2000
   -3.5677   -1.2505    0.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4747    0.6549   -0.6866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863   -0.1555   -0.2955 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792   -1.3198   -0.5197 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    0.6544    0.6169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735    1.0107   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493   -0.1874    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985    1.0258    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141   -0.1929   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600   -0.2398   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464    1.9390    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7486    1.0106   -1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8673    1.0578    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535    1.9389   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864   -0.1835    1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119   -1.1198   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308   -2.0655   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4753   -1.4037   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481    0.4843    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    1.5066    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5220   -1.2481    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  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 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
500

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
10 0.55
17 0.4
18 0.4
19 0.4
2 -0.57
20 0.4
21 0.5
3 -0.7
4 -0.85
5 -0.85
7 0.06
8 0.25
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 4 donor
1 5 donor
3 1 2 9 anion
4 3 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>
2

> <PUBCHEM_CONFORMER_ID>
000001F400000001

> <PUBCHEM_MMFF94_ENERGY>
16.6679

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.561

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17632295674699611196
11062470 55 18412542115307844105
12932764 1 16702013180137094848
13296908 3 18410575084668386151
14325111 11 18410856563940064105
14390081 3 9295292724784201807
177051 138 18412548712403952126
18186145 218 11819275529476192884
190213 19 18410573989451725665
20201158 50 18410856538170474702
20211469 26 17988642952175860380
20279233 1 18410290315446504211
20281407 28 18409170999803673672
20645477 70 18059850615135791350
22485316 2 18411414012051026191

> <PUBCHEM_SHAPE_MULTIPOLES>
179.11
7.17
1.18
0.72
0.05
0.1
-0.01
1.94
0.05
0.11
0.01
-0.05
0
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
334.936

> <PUBCHEM_SHAPE_VOLUME>
110

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
