24776159
  -OEChem-04242409523D

 19 18  0     0  0  0  0  0  0999 V2000
    1.5937   -1.3626   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824   -0.0664   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115    0.7456   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111    0.8412    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485   -0.1358    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502    0.5893    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3515    0.0536    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078   -0.0774    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667   -0.5874    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056   -0.6868   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9052   -0.7618    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340    1.3649    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4590    1.4016   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769    1.4719    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067    1.5130   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323    1.6731    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    0.4663    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576   -1.1605    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2671   -1.1561    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  6 16  1  0  0  0  0
  7  9  3  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24776159

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
16 0.15
17 0.15
18 0.15
19 0.18
3 0.06
4 0.2
5 0.49
6 -0.14
7 -0.2
8 -0.3
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 8 hydrophobe
1 9 hydrophobe
4 2 3 4 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
2

> <PUBCHEM_CONFORMER_ID>
017A0DDF00000001

> <PUBCHEM_MMFF94_ENERGY>
7.1803

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17822013112096181556
11062470 55 12324240568105841252
12932764 1 16630229325850177425
14252887 29 17775297061728232767
14325111 11 18410856525564978757
190213 19 17632860819296937553
20201158 50 18260551125626780379
20279233 1 17748832908159682899
20645477 70 18266452118903142879
20719005 15 18410855468739227874
21119208 17 11746934291518861641
22485316 2 18408318878714159871
23402539 116 17168134650537218495
3248919 1 16298682585336727609

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
8.16
0.98
0.61
2.18
0.1
0
0.96
0.07
-0.06
0
0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
332.115

> <PUBCHEM_SHAPE_VOLUME>
111.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
