444019
  -OEChem-04182422383D

 25 24  0     1  0  0  0  0  0999 V2000
    1.1340   -2.2580    1.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072   -2.9163   -0.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418    1.1021   -1.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881    1.6246   -1.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091    0.2286    0.3760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7239    0.8101    1.1758 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -0.5925   -0.5272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6462   -0.0017   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436    0.0687    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373   -2.0329   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8685    0.7163    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198    1.2714   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860    1.9796    1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -0.6298   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484   -0.6010   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280    1.0058   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424   -0.9341    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679    0.6601    1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    0.0403    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7741    2.6360    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453    2.5783    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    1.2543    1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457    1.2220    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702    0.4775    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   -3.1935    1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 25  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  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
  9 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
444019

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.66
11 0.57
12 0.57
13 0.06
19 0.37
2 -0.57
23 0.37
24 0.37
25 0.5
3 -0.57
4 -0.57
5 -0.73
6 -0.8
7 0.36
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
3 1 2 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0006C67300000001

> <PUBCHEM_MMFF94_ENERGY>
18.5507

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.583

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410854330794590118
10922049 32 18336562597895886310
12932764 1 18263090916299126799
15502708 68 18408318865407212840
15775835 57 18272649081947653088
170605 34 18131355215075763357
18186145 218 18201726175462080172
19837323 101 17914330436099443902
20539784 86 18266194850198075457
20711985 344 17616545390002067302
21061003 4 17903911154466262835
21524375 3 18339077202315688430
23419403 2 17109947357404083922
276578 36 18410859875629030744
305870 269 18338222821762316072
528862 383 18336817594235816770
7364860 26 18198345056773206079
81228 2 17689717884182275210

> <PUBCHEM_SHAPE_MULTIPOLES>
234.09
5.05
2.64
1.16
2.75
2.17
0.04
-4.67
0.86
-1.33
0.18
-0.05
-0.18
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
451.283

> <PUBCHEM_SHAPE_VOLUME>
141.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$