165627
  -OEChem-05191314523D

 22 21  0     1  0  0  0  0  0999 V2000
    3.2127   -1.4662   -0.5924 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963    0.3037    0.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731   -0.7805    0.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235    1.0251   -0.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.7109    0.2152 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266   -0.4579    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262    0.1820   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077    0.3732   -0.3733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0080   -0.6326    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477   -0.2414   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502   -0.0161    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676   -1.4650   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076   -0.5895    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131    0.2879   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875    1.1939    0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527    0.4764   -1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -1.6370   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348   -0.7198    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902    2.2489   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    1.6500    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0852   -1.8556   -0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2473   -0.3916    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  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 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
165627

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
10 0.66
11 0.66
19 0.36
2 -0.57
20 0.36
21 0.5
22 0.5
3 -0.65
4 -0.57
5 -0.99
8 0.33
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 2 10 anion
3 3 4 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
000286FB00000001

> <PUBCHEM_MMFF94_ENERGY>
6.8518

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.713

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17918275333564458198
11062470 55 14405187274303940235
12032990 46 18335426759424171167
12932764 1 13695862688035722255
13922767 16 18412820300524293952
14123238 8 18410574019516470755
14144814 61 18272092664628536819
14252887 29 18342742892911156594
14325111 11 18408041827284667319
190213 19 18411699876711023747
1986462 14 17968096404616402047
20279233 1 18335425677071534594
20645477 70 18130225956636715326
22485316 2 18202842153978404487
23402539 116 18271799130159060717
3248919 1 16773809116219393039
449060 50 18201437021336714072
57812782 119 18408603669168181253

> <PUBCHEM_SHAPE_MULTIPOLES>
197.92
7.99
1.18
0.71
3.18
0.18
0.01
-0.85
-0.41
-0.41
0.06
-0.07
-0.01
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
374.605

> <PUBCHEM_SHAPE_VOLUME>
121.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$