71294930
  -OEChem-04232419253D

 29 29  0     1  0  0  0  0  0999 V2000
   -1.2032   -0.5771   -2.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7887    0.5648    1.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327    2.0514    0.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623    1.6728   -1.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -0.0093   -1.1379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4674   -0.0332   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283   -0.7760   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507   -0.1564    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864    0.6540    0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -2.1259   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162   -0.8863    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236   -2.8561    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027   -2.2363    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    1.2516   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188    3.4620    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066    1.0364   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504   -1.0572   -0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010    0.4579   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877    0.1802    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231    1.7120    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472   -2.6324   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391   -0.4145    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587   -3.9078    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668   -0.0616   -2.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547   -2.8049    1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7583    1.0178    2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    3.9614    1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914    3.8131   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853    3.6970    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 25  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71294930

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
98
86
110
109
68
102
11
17
79
76
38
25
89
94
97
46
2
24
63
18
85
77
83
105
44
41
9
45
93
104
65
112
70
111
88
99
90
67
8
101
30
80
107
51
29
56
57
27
34
4
35
3
22
84
12
100
71
43
55
53
91
113
5
92
106
62
48
42
13
69
108
96
78
103
54
39
36
61
52
31
32
14
81
50
15
20
87
60
74
95
66
10
7
26
49
59
6
19
64
40
72
16
73
21
82
23
58
28
33
75
37
47

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.63
15 0.28
2 -0.68
21 0.15
22 0.15
23 0.15
24 0.4
25 0.15
26 0.4
3 -0.43
4 -0.57
5 0.42
7 -0.14
8 0.09
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 4 acceptor
6 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
043FDFD200000001

> <PUBCHEM_MMFF94_ENERGY>
41.1654

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17693373343843410000
11086676 242 17909549454382872882
13132413 78 18271231738798407856
13898156 1 17702640255523201919
14614273 12 17179372978012588134
14817 1 16754112134212232887
15501101 241 17895208649161047907
16945 1 17967818206256899358
17357990 137 17846785083221023617
19765921 60 17478290551599614781
20379382 53 18187373090553774975
20510252 161 16823322598767028536
20539784 86 18263385632512311603
21041028 32 18122347874081606074
21061003 4 18117548540070466882
21524375 3 18197785603076268093
22112679 90 17916568869721547086
2748010 2 17831276330009237438
298252 57 17488206913409951661
31174 14 18334022670570336337
430814 3 18044670912205668356
568465 68 17895752872672119147
68419 9 17773858947980052551
6992083 37 17772164458733049703
81228 2 17037520086666260874
8988823 20 18266199317813286137

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
3.6
3.34
1.46
2.77
3.16
0.57
-1.7
-1.78
-1.51
-0.55
0.79
-0.16
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
583.7

> <PUBCHEM_SHAPE_VOLUME>
165.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$