31283
  -OEChem-09042105573D

 50 49  0     0  0  0  0  0  0999 V2000
    6.3778    0.6722   -0.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1874    0.0497    1.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748   -0.0078   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643   -1.0187    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476   -0.5662    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123   -0.4509   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8951    0.4177   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -1.4742   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2749   -0.1657    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912   -0.9171   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3863    0.8327   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -1.8786   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7639    0.2650    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1332   -1.3130   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8684    1.2667   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5374   -0.1315    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751    1.8192    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7852    2.6007   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667    0.2511   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894    0.9169    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2873   -1.2929    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   -1.9356   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9329   -1.4834   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443   -0.8505    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984    0.4546    0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292   -0.1576   -1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7342    1.3172    0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693    0.7359   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   -2.3882   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -1.7517    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4245   -1.0854   -0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3233   -0.4387    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886   -0.6519   -1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567    0.0152    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2235    1.7611    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3471    1.0884   -1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425   -2.1714    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5975   -2.7947   -0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8026   -0.0071    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9423   -0.6503   -0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8970   -2.0877   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309   -1.0099   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7372    2.1810    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8777    1.5377   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8446    0.8396    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350    1.4951    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349    2.4495    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6210    1.9777   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2440    2.9163   -1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1840    3.4867   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31283

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
14 0.06
16 0.66
17 0.28
2 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 15 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00007A3300000001

> <PUBCHEM_MMFF94_ENERGY>
-0.5571

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18040716973876408043
11315181 36 18202848743697758091
11638347 137 16805317765392340794
125118 31 18411419475423863897
14026016 60 15625681414461040836
14142895 15 18271242820035220463
14216079 64 9223234048388245504
14251757 52 18335419080181116136
14251764 18 15647055941789566875
14251764 46 13973960991502182038
14428016 248 17918000460775674537
14617042 71 18336833082052098692
155225 1 18413107286461230832
155225 6 17972326389591010028
15690457 1 10881399850567320233
16120349 18 18411978079223738133
195137 175 17775573022795149769
20281389 69 18187081724098518071
20812841 46 18261106358658211602
21095086 128 8934994868344939137
21130983 4 18413671313760048139
21130991 4 11599462269544930660
21150785 3 16988561295367128671
22224240 67 18040716953140595691
23035841 295 11314313845643244627
23521765 1 18341332202803402671
23524908 199 17774735217069231676
246663 6 11239993465439413687
28498 318 9799692589115872939
34797466 226 18131073701607916822
4073 2 18408606980821023715
444735 82 18408045099934378292
59682541 35 17822015324421044537
59682541 52 16845307025444286030
67123 10 18341894087710325703
8209 1 18131349675280166463

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
32.06
1.91
0.78
40.45
0.78
-0.12
21.65
-0.5
-4.85
0.25
-0.77
0.04
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
651.926

> <PUBCHEM_SHAPE_VOLUME>
229.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$