60592246
  -OEChem-04252402323D

 44 44  0     0  0  0  0  0  0999 V2000
    2.5848   -1.7170   -1.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7240    2.0408    0.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5510   -0.0516    0.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564    0.4083   -0.4164 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732    0.0957   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    1.7782   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014   -0.4417    0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063   -0.5755   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295    2.6990   -1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767   -0.1671   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851   -0.8090   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0432   -1.0820   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -1.9329    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334    0.4996    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984    0.7585    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020   -1.8588   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2152   -0.2913    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670   -1.5999   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7014    0.3719    1.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225    3.0553    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4202   -1.1804    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2177    0.9941   -0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -0.6434   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299    2.1478    0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    1.7982    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743    3.7124   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0566    2.3618   -1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716    2.7512   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189    0.8536   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562   -2.1085   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546   -2.3021    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6881   -2.4273    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -2.2392    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996    1.2920    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694   -2.8845   -0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4205   -2.4638   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.4465    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0930   -0.0210    2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2401    4.0108    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733    3.1260   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596    2.9306    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4432   -0.8065    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2431   -1.8767    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3683   -1.6717   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60592246

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
153
14
118
82
120
50
75
25
111
147
99
98
110
157
84
74
49
101
96
61
7
146
131
121
128
145
136
88
156
140
115
134
149
137
19
53
67
105
59
70
103
92
47
116
35
138
20
62
72
94
71
129
90
135
27
143
60
64
32
89
106
44
15
6
108
58
31
107
8
119
26
87
48
80
63
78
65
55
79
34
117
102
113
38
42
141
22
11
69
81
2
51
127
56
30
73
148
93
17
37
97
100
5
139
122
40
18
123
66
21
46
3
36
83
54
33
114
154
133
12
112
130
39
9
68
125
77
10
91
45
155
152
86
28
144
132
23
29
57
16
104
150
124
126
43
85
142
109
76
4
24
41
13
52
95
151

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.14
11 0.03
12 -0.18
13 0.14
14 -0.15
15 0.08
16 -0.15
17 0.08
18 -0.15
19 -0.3
2 -0.36
20 0.28
21 0.28
29 0.15
3 -0.36
30 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.66
5 0.44
6 0.3
7 -0.28
8 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 11 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
039C907600000001

> <PUBCHEM_MMFF94_ENERGY>
70.1217

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18272362118719721650
11405975 8 18261675981730151362
12107183 9 17831575379976124162
12166972 35 18343586239809824256
12236239 1 17894631457038011771
12403260 363 18409450284468558141
12507557 5 18335697234715590148
12596602 18 17458630063734305217
12616971 3 18338515347763797687
12633257 1 18333452019503553252
13073987 5 18410569548967309890
13403585 85 18343576352568112624
13533116 47 18040150725652218154
13675066 3 17989487420614828198
13914758 101 16950834818166898821
14251764 18 18113898278136872370
14341114 176 18408604773185850938
14466204 15 18337386042190482280
1813 80 16877944893795362574
20681677 155 10159693590902048373
21033648 29 17560503037711021746
21267235 1 18411149042818367511
21315764 268 18411130355405483256
21792934 111 18411981361121954601
21859007 373 17823118052546997621
2215653 11 12179839520150232603
23402539 116 18341609339567719655
23557571 272 17916883347232520852
23559900 14 18200889361540980006
3004659 81 18409736192088999108
345986 75 17605531286085381520
351380 180 18410012151889533291
3545911 37 18131638876364992118
3633792 109 17677034747780392167
3680242 22 18410863122371034368
4214541 1 18410858728777739173
474 4 17750806629888748252
5104073 3 18265340675655330227
67856867 119 18338232798971409668
8509985 295 18334010597491100502
9709674 26 18341908371854180943
9981440 41 17323804842913278256

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
14.62
2.59
1.02
0.59
1.85
-0.11
-2.92
-4.3
0.42
0.1
-1.47
0.09
-1

> <PUBCHEM_SHAPE_SELFOVERLAP>
830.32

> <PUBCHEM_SHAPE_VOLUME>
239.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$