71402198
  -OEChem-04262407593D

 27 27  0     0  0  0  0  0  0999 V2000
   -2.8216   -0.3856   -0.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6046   -0.6936   -0.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    1.7389    0.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9745   -0.8897    1.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843   -0.1436   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2567    0.3522   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897   -1.2059   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084    1.1667   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807   -0.9580    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620    1.4144   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6933    0.6206    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    0.6103    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9680   -0.0348    0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801   -0.5179    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410   -1.0738   -1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551   -2.2284   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    2.0195   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -1.8094    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124    2.4421   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    1.1574    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254    1.3215   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543    0.7111    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444   -0.7875    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073   -0.2983   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114   -1.9061   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328   -1.4429   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4149   -1.1024   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  2  0  0  0  0
  4 14  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71402198

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.15
11 0.28
12 0.48
13 0.28
14 0.51
15 0.06
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.68
27 0.4
3 -0.57
4 -0.57
5 0.08
6 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
044182D600000001

> <PUBCHEM_MMFF94_ENERGY>
41.2444

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.452

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18411133645534606728
11132069 177 18272925016368624322
11287383 113 13973958835755458599
11471102 20 18409448111051511069
12032990 46 18409733932535047324
12236239 1 17988644117045583335
13533116 47 15913054170820282982
13675066 3 17917989460293335977
13690532 89 18408603664978734957
13760787 5 18335134319364266669
13862211 1 18408880733345769963
14252887 29 18202289065222525934
14943859 89 15554442985953801655
16945 1 18337946797362692262
17834072 33 18201718492176589743
17862501 102 18344144804643444305
18186145 218 18261106391862454214
18522853 295 18408603643662251470
20645477 70 18411702084461552614
21267235 1 18411428292822696607
23402539 116 16128653029782159345
23559900 14 18060421356808674952
265663 24 17704072902242056103
42 15 18408605855406807217
465052 167 18187653500247045771
4990 188 18201728327155968495
5104073 3 18340488967009344435
522135 26 17967251996844975126
53655031 270 18341614785079705633
5374978 207 18273492386102168312
69090 78 18202560696234369199
7364860 26 18271245027986462100

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
9.95
1.4
0.83
8.08
0.31
-0.07
-2.27
-0.63
-0.75
0.09
-0.49
-0.16
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
587.349

> <PUBCHEM_SHAPE_VOLUME>
163.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$