448673
  -OEChem-05142410333D

 28 27  0     1  0  0  0  0  0999 V2000
    1.5068   -1.4452   -0.0196 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.2775    1.3936    0.0066 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268   -1.1616    0.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639   -0.0387   -0.6727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588   -2.3896   -1.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782   -2.0042    0.9792 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8306    2.2734   -1.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015    1.1067    0.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263    1.9966    0.7561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897    0.1164   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -0.4658    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6615    0.3196    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9808   -0.6321   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7746    0.9307   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5986   -0.5535   -1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    1.0770   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633   -1.4364    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675    0.1818    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0001   -0.6412    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529    0.9760    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513    0.3317   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428   -1.3201   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4791    1.9092   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0297    0.2843   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6747    1.0660    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041   -3.3485   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148    3.2267   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    1.8172    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 13  1  0  0  0  0
  5 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
448673

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 1.51
13 0.28
2 1.51
26 0.5
27 0.5
28 0.5
3 -0.55
4 -0.54
5 -0.77
6 -0.7
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 14 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 2 7 8 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006D8A100000001

> <PUBCHEM_MMFF94_ENERGY>
-41.6519

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.569

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18342178868936089429
12346645 6 18342175557236813958
12654215 9 18411426119764339140
14178000 15 18127694820454929338
14251717 144 18342457024071813879
15061688 2 17559383867976006640
15775835 57 18340769354868750460
17834072 32 18119534494388812556
17834072 33 18272082813018071271
18186145 218 18260836943316619443
20606313 2 18412825763717159803
20645477 70 18341332206644747895
21524375 3 18266455601825947774
21947302 44 18334581239055852355
23557571 272 14692568784893508907
3060560 45 18059863848109449918
449060 62 18408889555060656157
7364860 26 18272654506638950086
81539 233 18409735092186695367

> <PUBCHEM_SHAPE_MULTIPOLES>
254.73
9.06
2.33
1.01
14.97
0.01
-0.11
-4.04
0.04
-3.03
-0.32
-0.56
0.05
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
446.211

> <PUBCHEM_SHAPE_VOLUME>
167.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$