94282
 OpenBabel05082101313D

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.0834   -1.7933   -0.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0014   -0.7734    0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9127    0.6650   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082    1.1003   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9170   -0.2968    0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099    1.8813    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959   -1.5646    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902    2.3738   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165   -2.3453   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429    1.2613   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    0.2765    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897   -0.7849    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027    1.5515   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244    0.2110   -1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9153    0.2380   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011    1.7497   -1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579    0.2050    1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568   -0.5776    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342    1.2758    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204    2.7551    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322   -1.3405    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -2.1980    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130    3.0409   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084    2.9757    0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6916   -2.5337   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250   -1.8238   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104   -3.3146   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923    1.2813   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403    0.2151    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624   -2.5290   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 30  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  3  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94282

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
10 -0.29
11 -0.14
12 0.71
2 -0.57
28 0.15
29 0.15
30 0.5
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 9 hydrophobe
3 1 2 12 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001704A00000034

>  <PUBCHEM_MMFF94_ENERGY>
13.0515

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.353

>  <PUBCHEM_SHAPE_FINGERPRINT>
14251705 54 18266179619964813123
14251711 518 18334848381859091379
17990270 104 18264203784721565105
19107657 46 18411419484060849030
19766037 51 18262819439383977334
20201158 50 18409728430713628539
20645477 70 17974558397809493191
22213442 358 18409167727318370352
22721475 48 18409173207416831273
232386 152 18335990821700184988
4416823 128 18335987574794729171
66348 1 17904763271777514131
75552 356 18338235955640360412
8199 65 17113816847880291103
8809292 202 18334296452844096194

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.81
2.68
0.85
1.99
0.05
-0.02
3.24
-0.26
-0.42
0.29
-0.36
0.05
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
434.953

>  <PUBCHEM_SHAPE_VOLUME>
147.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
