71260071
  -OEChem-12282204113D

 55 58  0     1  0  0  0  0  0999 V2000
   -3.4960   -0.4767   -0.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792    1.7649   -0.3891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4904    0.4802   -0.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9580   -0.3838    0.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4750    2.5302    0.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6202   -2.1051    0.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886    3.3076    0.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5384   -3.7768    0.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736   -2.8501   -0.9793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356    1.2591   -2.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6632    0.7482    0.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2312   -3.7872   -0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2180    0.2351    0.3854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2010    1.2480   -0.1409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8041   -1.1976    0.0481 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7751    0.8509    0.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3459   -1.4393    0.4172 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6510    0.9647    0.6041 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5219    1.9921   -0.1323 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9913    1.7293    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731    1.1791    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3075    0.2667    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8594   -2.7354   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897   -0.6929    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444    1.5714   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    1.1229   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3010    1.4317    1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723    1.3189   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578    1.6279    1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6415   -0.1555    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6008   -2.0527    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9510   -1.5140   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9304   -2.4620   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3640    0.3551    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2914    1.3543   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9777   -1.3994   -1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6565    0.9167    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709   -1.4504    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    1.0488    1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744    1.9301   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2311    2.0939    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6105    2.3046   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3892    0.4022   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3972    2.4576    1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4707   -1.9429    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593    0.9149   -1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    1.4829    2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165    1.8423    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011   -2.7897    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701    3.9265   -0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9858   -1.8413   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2344   -4.6379    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916    1.0755   -3.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    0.2732   -0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4048   -4.2998   -0.0928 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  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  1  0  0  0  0
  3 43  1  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  1  0  0  0  0
  5 44  1  0  0  0  0
  6 15  1  0  0  0  0
  6 45  1  0  0  0  0
  7 19  1  0  0  0  0
  7 50  1  0  0  0  0
  8 23  1  0  0  0  0
  8 52  1  0  0  0  0
  9 23  2  0  0  0  0
 10 28  1  0  0  0  0
 10 53  1  0  0  0  0
 11 30  1  0  0  0  0
 11 54  1  0  0  0  0
 12 33  1  0  0  0  0
 12 55  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 23  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 24  1  0  0  0  0
 22 30  2  0  0  0  0
 24 31  2  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 49  1  0  0  0  0
 32 33  2  0  0  0  0
 32 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71260071

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
91
78
105
117
45
90
106
86
14
13
109
21
20
81
43
96
95
9
89
111
69
29
102
101
39
114
118
6
2
23
97
51
113
31
76
71
57
5
12
98
24
79
67
116
27
59
18
99
8
82
16
34
121
25
83
66
63
123
56
17
84
122
68
119
62
11
28
115
4
26
80
15
54
49
48
72
44
87
19
40
46
108
3
104
35
38
53
65
75
94
37
7
50
61
120
93
10
107
92
100
42
60
85
74
30
112
36
103
110
70
64
88
58
77
52
22
41
32
47
33
73
55

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.56
10 -0.53
11 -0.53
12 -0.53
13 0.28
14 0.28
15 0.28
16 0.56
17 0.34
18 0.42
19 0.28
2 -0.36
20 0.14
21 -0.14
22 -0.14
23 0.66
24 0.08
25 0.08
26 -0.15
27 -0.15
28 0.08
29 -0.15
3 -0.68
30 0.08
31 -0.15
32 -0.15
33 0.08
4 -0.36
43 0.4
44 0.4
45 0.4
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.4
51 0.15
52 0.5
53 0.45
54 0.45
55 0.45
6 -0.68
7 -0.68
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 acceptor
1 10 donor
1 11 donor
1 12 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
3 8 9 23 anion
6 1 13 14 15 16 17 rings
6 21 25 26 27 28 29 rings
6 22 24 30 31 32 33 rings
6 4 18 19 20 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
27

> <PUBCHEM_CONFORMER_ID>
043F57A700000001

> <PUBCHEM_MMFF94_ENERGY>
101.011

> <PUBCHEM_FEATURE_SELFOVERLAP>
106.746

> <PUBCHEM_SHAPE_FINGERPRINT>
10391435 84 18335975458628670970
11135609 12 18412536622777804914
11135609 99 18341892945154534358
11331351 85 17967817137058561117
11524674 6 17418091018795250975
11578080 2 13325751527094004003
117089 54 17827368988229559107
11756154 67 18196378009983332974
12107183 9 18341338773533874665
12236239 1 17917427571978123832
12633046 712 18341602772251955437
1361 4 18410575072464570458
13690498 29 18041276573845282524
13782708 43 18113897126832507704
14251751 18 18409732854725044534
14420673 8 18410577271429706307
14556957 393 14273738400130111854
15183329 4 18261108560715489427
15230672 131 18191299369383586171
15352257 5 18410011022677365202
15361156 5 18040726878308648892
15799311 1 18339094742830230476
18608769 82 18410006668097335904
19841028 212 18265895762336522370
21033648 29 14333143952880213441
21623969 137 17989489598036757390
23516275 137 18119831121978567386
23522609 53 18118717381525318804
23559900 14 18412256250827513353
23569943 247 17678451953020894714
3004659 81 18334292076267205504
4073 2 18188775071142871722
439807 62 18410013221573987914
46194498 28 17821447959410516220
465052 167 18272934908295784580
5104073 3 15912463840138956824
6437827 68 18412825785034110979
7970288 3 18194964029371447874
8863177 126 18412542128667330818
999808 66 18186813491339626331

> <PUBCHEM_SHAPE_MULTIPOLES>
608.69
21.04
3.69
1.01
3.64
2.86
0.33
10.6
-1.46
0.08
-0.08
-0.47
-0.37
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1330.427

> <PUBCHEM_SHAPE_VOLUME>
325.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$