77226
 OpenBabel05082101303D

 50 50  0  0  0  0  0  0  0  0999 V2000
   -4.1782   -1.9107    0.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230    1.1652   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819    0.4371    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774    1.7492    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252   -0.7706    0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737    2.6497   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640   -2.0530    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457    3.4298    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629   -2.2018   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    2.5895    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9659   -2.3569    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009    2.1204   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348   -2.5353    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190    1.4110    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655   -1.3371   -0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0264    0.0750    0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548   -1.3356   -1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2540   -1.1258    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295    0.5128   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    1.9861   -1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    1.1666    0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9974    0.1281   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946    2.3325    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850    0.9396    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798   -0.5099    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5512   -0.9982    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778    2.0561   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010    3.3829   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399   -2.9107    0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045   -2.1364   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893    4.2156   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680    3.9464    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575   -3.0940   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482   -1.3564   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    3.2097    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690    1.7413    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491   -1.4871    1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   -3.2283    1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192    1.4790   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664    2.9985   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1362   -2.6794    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694   -3.4485   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0701    1.2708   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7694    2.0866    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143   -1.3521   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -0.4114   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271   -0.0388    1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288    0.0170    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286   -2.2873   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5823   -0.5478   -1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
77226

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
96
38
97
86
31
90
44
40
18
25
62
99
27
17
68
70
103
110
100
75
109
19
101
85
61
77
91
14
47
83
92
6
79
10
63
80
102
106
87
48
52
59
95
108
28
4
72
94
46
24
5
78
41
65
11
67
29
26
73
43
39
54
56
58
107
93
35
104
98
64
82
49
36
13
60
23
57
37
51
74
7
69
21
89
50
88
33
55
8
42
71
32
34
81
105
76
9
22
12
30
66
3
16
53
20
2
84
15
45

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
16 0.06
17 0.06
18 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 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>
2

>  <PUBCHEM_CONFORMER_ID>
00012DAA00000026

>  <PUBCHEM_MMFF94_ENERGY>
13.5486

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18412547587644591116
10498660 4 18338794498888874735
10616163 171 18338802221451251340
12038231 1 18338235968572624674
12539773 59 17631181964136775347
12553582 1 18339640161049221380
12596599 1 17916039966069040850
13122387 1 17257932589890623736
13140716 1 18338794490441111648
14251705 54 18409451375263579320
14251745 187 18268699524864557544
14765038 42 18056503818027270264
17977361 122 18410569634428896492
19930381 70 17689434206066904251
20291156 8 18410293631304142776
20621476 7 18195257615438105953
20765182 5 18339917247054782208
20905425 154 18342465802600020804
21249577 28 18410856564124816860
21673915 165 18412261705952553904
23227448 37 18338797797998647575
3052486 1 18263651663193100038
3524813 1 17913474758259992810
5282274 181 17693954989810940368
7064713 232 18058166120382954064

>  <PUBCHEM_SHAPE_MULTIPOLES>
364.56
7.31
4.31
0.96
1.27
1.67
-0.04
-2.04
0.97
-0.23
-0.12
-0.07
-0.07
-0.62

>  <PUBCHEM_SHAPE_SELFOVERLAP>
682.563

>  <PUBCHEM_SHAPE_VOLUME>
225.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
