67106691
  -OEChem-05092410003D

 48 51  0     0  0  0  0  0  0999 V2000
   -2.0377   -1.0349   -2.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442    0.4301   -2.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739   -0.7302   -0.0199 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214   -0.9268   -0.4982 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    3.4647   -0.8865 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9801   -0.9436    0.5544 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1425   -0.2261   -0.7817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134   -0.0914   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886    0.9499    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881   -0.0875    1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441    0.9536    1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628    1.8369    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873   -1.8340   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2986   -0.5977    1.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056   -0.4831   -1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3279   -2.3108   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8927   -1.6634    1.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519    1.9464    1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008   -0.2649   -1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501    2.6109   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.9453   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285    2.8141    1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5900   -0.9343    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043   -1.6619    0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521    3.5443    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7708   -1.6614    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8085   -0.2502   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944   -0.2127   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4935   -1.6904    1.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789    1.6391    2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341   -2.3004   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7311   -0.1245    2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8373   -3.1686   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8140   -2.0679    1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660    1.3604    2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292    2.5871   -1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590   -1.4688    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6522    2.9139    2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -2.2230    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1166   -2.2324    1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780    4.2339    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284    0.3397   -1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9331   -0.3071    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511    0.8555   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8498   -0.5860   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5827   -1.5967    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2865   -2.7618    1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0867   -1.3183    2.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 19  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 19  1  0  0  0  0
  4 21  1  0  0  0  0
  4 37  1  0  0  0  0
  5 20  1  0  0  0  0
  5 25  2  0  0  0  0
  6 23  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 23  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 30  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  2  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 22  2  0  0  0  0
 18 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 24  1  0  0  0  0
 21 27  2  0  0  0  0
 22 25  1  0  0  0  0
 22 38  1  0  0  0  0
 23 26  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 41  1  0  0  0  0
 26 40  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67106691

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.57
10 -0.2
11 -0.15
12 0.05
13 -0.18
14 -0.11
15 0.65
16 -0.15
17 -0.15
18 -0.15
19 0.63
2 -0.57
20 0.16
21 0.12
22 -0.15
23 0.41
24 -0.15
25 0.16
26 -0.15
27 0.16
28 0.37
29 0.37
3 0.33
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.37
38 0.15
39 0.15
4 -0.55
40 0.15
41 0.15
42 0.15
5 -0.62
6 -0.84
7 -0.62
8 -0.24
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 donor
1 5 acceptor
3 6 7 23 cation
5 3 8 9 10 11 rings
6 3 10 13 14 16 17 rings
6 5 12 18 20 22 25 rings
6 7 21 23 24 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
03FFF78300000001

> <PUBCHEM_MMFF94_ENERGY>
96.1542

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.851

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16056884606669398854
10369192 42 16702015401463257884
11315181 36 12757442622707922822
11421498 54 18261952951745176418
11578080 2 18114170969869112061
11595378 159 18269265769501201130
11963148 33 17332525082813801903
12166972 35 17822013116733897540
12422481 6 17846775221944593784
12596602 18 18040713624730358354
12633257 1 16271919441350429363
13140716 1 17916042307780908467
13257819 101 12679190370999127275
133893 2 18053925523241627293
14341114 328 18340778069594822946
14400156 162 17915196623824939822
14787075 74 18335430088002694202
14955137 171 17774737431731764053
15183329 4 9583522019010623138
15475509 35 17970368107694088419
15685185 35 17829903380233606836
15927050 60 17692817407941004332
16110190 28 17775563182565982568
17492 89 18120091689650436322
17980427 23 16988558035402795629
1813 80 18340778090943059005
20775438 99 12475743533718078561
21360443 120 17976261562965332900
21421861 104 18128278833682292785
22393880 68 13335022780563341899
23559900 14 17313951969245479591
25147074 1 17558826424196746789
2838139 119 11383833744853160051
3411729 13 17915186947020561369
392239 28 18411706478091751578
4015057 19 14418435273149371998
469060 322 18339373959144981976
5104073 3 17914357899033257107

> <PUBCHEM_SHAPE_MULTIPOLES>
560.16
13.39
3.18
1.82
11.25
3.31
-0.53
-12.06
5.66
-0.27
0.43
-0.43
-0.14
-1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1239.904

> <PUBCHEM_SHAPE_VOLUME>
296.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$