637599
  -OEChem-04272401133D

 25 24  0     1  0  0  0  0  0999 V2000
   -1.7262    1.9127   -0.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9275    1.1525    1.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302    0.5685    1.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -0.6696   -0.4765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396   -1.3778    0.1260 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    1.0859   -0.8566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013   -0.8686   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450   -1.0810    0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591   -0.4131   -0.6477 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3780   -1.5878    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575    0.9362    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466    0.3421    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671   -0.1300   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872   -1.8064   -1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747   -1.8098    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -0.1392    1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247   -0.3123   -1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598   -1.7610    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649   -2.5387   -0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824   -0.7614   -1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -2.2914   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220   -1.1055    0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887    2.7837   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5399    0.8845   -1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    1.8591   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  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 10  1  0  0  0  0
  8 15  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
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
637599

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
100
43
84
41
95
4
78
63
79
10
61
73
68
74
11
89
67
91
16
85
87
53
59
90
26
28
75
46
94
5
96
92
62
88
13
38
93
30
45
23
58
71
97
51
86
70
48
69
33
66
49
3
40
98
65
29
101
22
27
9
99
57
83
12
15
36
25
82
80
32
42
6
37
19
64
56
18
52
76
8
31
2
34
17
44
14
7
39
35
81
54
55
47
77
72
24
50
60
21
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.3
11 0.66
12 0.69
2 -0.57
20 0.37
21 0.36
22 0.36
23 0.5
24 0.37
25 0.37
3 -0.57
4 -0.73
5 -0.99
6 -0.8
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
1 6 donor
3 1 2 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0009BA9F00000001

> <PUBCHEM_MMFF94_ENERGY>
6.521

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.706

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18260552259735445388
10857977 72 16081949048113959311
11715629 250 18060409248910589810
12162725 195 18334007307155949994
12932764 1 18115875092010399079
13764800 53 18188503452747060994
14390081 3 18343013385134141346
14577589 140 10735891581301257223
15775835 57 18341056232956627872
177051 138 12179851593002458802
18186145 218 18339927017625222158
18342897 137 11242243035278849099
19107657 9 18409174320140590564
20653085 51 18200324224984948218
20711983 171 17846781771658722855
20828058 19 11530778015106782315
21028194 46 18412822486778692066
22485316 2 9943536197851316654
230 275 18334568010952238814
23557571 272 18129107877849435999
305870 269 18188478065512125690
3248919 1 18336815429488143830
8050 44 18200856448879542784
9882013 296 16443644487417742536

> <PUBCHEM_SHAPE_MULTIPOLES>
214.4
6.06
1.72
1.01
2.58
0.16
0.11
1.95
0.31
-0.57
-0.03
0.14
0.17
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.904

> <PUBCHEM_SHAPE_VOLUME>
131.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$