70962600
  -OEChem-05052403073D

 51 51  0     1  0  0  0  0  0999 V2000
   -4.8949    1.0787   -1.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586   -0.1277    0.8042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562   -0.6644    0.1738 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5745   -2.0476   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934    0.5519   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696    1.8929    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008   -2.3568   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506   -0.4083    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    2.6461    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945   -2.0697   -2.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839   -3.2214    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111    2.8145    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485    1.6265    1.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294   -2.3914    1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529    3.0152   -1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938    0.3697   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819   -0.9529    1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682    0.6030   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563   -0.7196    1.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0995    0.0584    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325    0.3028   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007   -0.7822    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943    0.7551   -1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0399    0.2306   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127   -3.3378   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7026   -1.6499   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245    3.5699    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454    2.0353    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -1.2810   -2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300   -1.9394   -2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -3.0263   -2.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412   -3.2092    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -4.1865   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715   -3.2089   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644    3.8299    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474    2.4835    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241    2.8922   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479    2.5586    2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781    1.1989    2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344    0.9473    2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014   -3.1282    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6891   -2.6680    1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514   -1.4146    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    2.1290   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965    3.6787   -1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127    3.5411   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905    0.7747   -1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756   -1.5469    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6503    1.2065   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865   -1.1496    1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8627    1.2376   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 51  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  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
 17 19  2  0  0  0  0
 17 48  1  0  0  0  0
 18 20  2  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70962600

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
84
121
87
96
68
62
12
67
86
92
115
30
59
110
54
71
76
128
97
37
19
133
69
102
94
11
29
78
77
125
79
101
48
3
99
72
91
22
124
36
5
126
75
120
104
70
74
2
45
118
35
119
66
14
4
134
93
130
114
65
20
47
9
108
34
32
90
7
132
24
31
26
39
83
16
60
58
10
88
73
111
40
6
113
116
15
25
61
117
129
49
21
103
106
8
122
43
46
13
85
17
51
38
53
28
42
105
100
18
127
109
57
89
123
27
23
80
56
41
112
55
131
44
63
107
82
81
95
50
33
64
98
52

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.09
21 0.63
3 0.14
47 0.15
48 0.15
49 0.15
50 0.15
51 0.5
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 14 hydrophobe
1 15 hydrophobe
1 2 acceptor
3 1 2 21 anion
3 3 4 7 hydrophobe
3 4 10 11 hydrophobe
3 5 6 9 hydrophobe
3 6 12 13 hydrophobe
6 8 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CONFORMER_ID>
043ACDA800000001

> <PUBCHEM_MMFF94_ENERGY>
74.6843

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.726

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18051435133541426104
11405975 8 18339081489452588475
11578080 2 18045532869619415073
12173636 292 17617658104248885788
12592029 89 18336549421200044496
12633257 1 17823114852653670848
12730499 353 18338528546414316139
12895836 83 17683544079739192844
13134695 92 18339068281869133382
13140716 1 18341039804891636002
13294875 104 17844797273894187888
133893 2 18266484068990537816
13681431 1 18200042715980561894
14955137 171 17988924436281069606
15309172 13 18123191465746345760
16945 1 18046363936842981942
17134986 127 18196935693715732436
1813 80 17629775473837494894
18785283 64 18334294279695970376
20369508 70 18261954033639227419
20645477 70 18272094893996203375
21041028 32 18198619939033438528
21524375 3 17983021347097518398
21756936 100 16809825991011459092
2255824 54 18341896259866836967
23175994 123 18193277390559179926
23419403 2 17970607637571241036
23557571 272 17624130499794563718
23559900 14 17822015276775542719
25 1 18201164367869596400
3060560 45 18060707190865844918
3286 77 18261394382426196951
3729539 64 18193870152829766820
474 4 18340487884693727585
495365 180 18341606027683476683
5104073 3 18335150782686069331
5845 1 13120211185180989474
7364860 26 18413671300859211534
7471813 234 17916858007046579201
7495541 125 18187650163031095907
81228 2 17478063657088413370
81539 233 18410857706454268476
8272917 22 18343591737161968101
9841814 1 18336831866491503242

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
7.78
3.75
1.43
10.37
0.11
-0.02
-2.42
0.07
-5.71
-0.32
-0.43
0.05
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
845.296

> <PUBCHEM_SHAPE_VOLUME>
248.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$