21651867
  -OEChem-10261500123D

 26 26  0     1  0  0  0  0  0999 V2000
   -0.6423    1.8083    0.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015   -0.8949    1.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2601    1.0899    0.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964   -0.4830    0.2546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2877   -1.2970   -1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337    0.6209    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177    0.2667    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802   -0.4778   -2.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8259    0.0128    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -0.9494    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228    1.1530   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198   -1.2794    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764    0.8231   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248   -0.3932    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000   -1.1301    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468   -2.0896   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204   -1.8066   -1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212    0.3041   -2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982   -1.1290   -3.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -0.0077   -2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947   -1.6571    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    2.1027   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700   -2.2247    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811    1.5125   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8787   -0.6498    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5213   -0.5739    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21651867

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.65
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.5
3 -0.57
4 0.12
6 0.42
7 0.09
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 anion
1 8 hydrophobe
3 2 3 9 anion
6 7 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
014A619B00000001

> <PUBCHEM_MMFF94_ENERGY>
30.7389

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.827

> <PUBCHEM_SHAPE_FINGERPRINT>
12500047 106 15770057237456157462
12932764 1 18059568118157200432
13221675 6 18413392029464441898
13538477 17 18272085032503378246
13581323 91 17561363997716752879
14144814 61 18412829062188830784
14993402 34 17988920081041371445
15219456 202 17023172813017791622
15309172 13 17560807606373538903
15375462 189 18341894125431244602
15669948 3 17917708036993402556
15775835 57 17918272056509874298
16945 1 17132116831481069177
17844478 74 17095241423351441095
18186145 218 17458340819182867826
19422 9 18408329890577757883
20279233 1 14764346059295491142
20524608 308 15554443028813875799
20645477 70 18260261910976973739
20871998 184 18130506314678997580
22802520 49 16444449197070320222
23402539 116 14692564408627645841
23463225 33 18410858728740828858
23557571 272 15936404563351262791
2748010 2 17556309358032806916
276578 36 16917083126197206671
465052 167 18127702732608011167
53748568 43 18342735247494849462
57426455 114 15554446288462080846
57812782 119 10665222678938729778
69090 78 15410889665557546711
74978 22 17060048302382533144
77492 1 18343298184621111614
81228 2 16413767518460677167

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
6.16
1.44
1.29
0.82
0.19
-0.8
-0.4
0.86
0.1
0.04
-0.86
-0.37
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
557.188

> <PUBCHEM_SHAPE_VOLUME>
154.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
