67452206
  -OEChem-08092309383D

 54 54  0     1  0  0  0  0  0999 V2000
    3.7365   -0.9778    1.3471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705    0.2031   -1.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7959   -2.5608    0.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3455    1.9283   -0.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7774    0.2142   -0.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6709   -1.6810    0.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9510    0.7862    0.4427 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912   -0.4679   -0.2989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6845   -0.2247    0.2833 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379    0.8111   -0.2138 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9290    2.1890   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382    0.1944   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681    0.3051    0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407    0.5305    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2523   -0.0087    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968   -0.2996    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986    3.3135   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2827    2.5491    1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718    0.4825   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4742    0.0626    1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621   -1.4801    0.0474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2117   -1.4816    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4829    0.7180   -0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9799   -2.7719   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4424   -1.3109   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6027   -0.0107   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6828   -1.0118   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926    0.5586   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719    2.1440   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589    0.8698   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741   -0.8217   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627   -0.3878    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276    1.3175    1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    1.5379    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2829   -0.1762    1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668    0.6971   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817   -1.0089   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211    0.9544    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1669    3.4832   -0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    4.2535   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437    3.0711   -1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904    2.6420    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9465    1.8075    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072    3.5108    1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5554    1.0642    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3737   -0.6634    1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4794    0.1031   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876   -1.6590    1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574   -2.6225   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6933   -3.5550   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709   -3.1404   -0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0856   -2.1176   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4023    0.4529   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7102    0.4782   -0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 19  2  0  0  0  0
  3 22  2  0  0  0  0
  4 23  2  0  0  0  0
  5 27  1  0  0  0  0
  5 54  1  0  0  0  0
  6 27  2  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 38  1  0  0  0  0
  8 16  1  0  0  0  0
  8 21  1  0  0  0  0
  8 47  1  0  0  0  0
  9 20  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 28  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 20  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  1  0  0  0  0
 21 27  1  0  0  0  0
 21 48  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  2  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67452206

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.36
14 0.06
16 0.57
19 0.57
2 -0.57
20 0.3
21 0.36
22 0.62
23 0.62
25 -0.14
26 -0.14
27 0.66
3 -0.57
38 0.37
4 -0.57
47 0.37
5 -0.65
52 0.15
53 0.15
54 0.5
6 -0.57
7 -0.73
8 -0.73
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
3 11 17 18 hydrophobe
3 5 6 27 anion
4 12 13 14 15 hydrophobe
5 9 22 23 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
04053D2E00000001

> <PUBCHEM_MMFF94_ENERGY>
32.8894

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.959

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 17275099527714170226
11135609 99 18343303699486168678
11386260 185 18113899402659513484
11638347 137 14333131849836342614
11719270 70 17917993876015998183
12592606 108 18413388726339406495
13008946 170 18198057178597382552
13885169 127 18409166580852174669
14170010 4 18411138057141532352
14251757 52 11314025773037676195
14251764 18 17632861914793140482
15183329 4 15140675887307889133
15690457 1 18131630075771436526
16120349 18 18342455981007334008
19301679 30 17844814677439222678
21150785 3 16732984214898902750
21315759 40 17846782914457633763
21315763 28 18412262853046392965
22224240 67 13326850024323429732
23081809 10 17988934387994452073
249057 25 18130804351218888073
249057 3 18341613737276594278
3004659 81 18335419075516702025
5758199 1 11743838062722865437
59682541 35 12751230411179064494
9953998 17 11887953260127016951
9962374 69 18343012324630699270

> <PUBCHEM_SHAPE_MULTIPOLES>
505.49
31.33
2.61
1.01
29.13
0.69
-0.06
-14.85
4.61
-3.85
0.22
-0.01
0.16
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
1014.834

> <PUBCHEM_SHAPE_VOLUME>
296.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
