132274144
  -OEChem-06142410133D

 38 40  0     0  0  0  0  0  0999 V2000
    0.8501   -0.9871    1.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5655    0.0182    0.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7377    0.4651    0.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940   -1.9754   -1.3722 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535   -2.1253   -0.3285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748   -0.2317   -0.4353 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103   -0.9382   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414   -0.9507    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695    0.3811   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217   -0.5449   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1848    0.8303    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.6157    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272   -0.1665   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974    2.1468    0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648    0.2413   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186    0.3077   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368   -0.5089    1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2085   -0.0369    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851   -0.4451    1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8347    0.7245   -1.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2986    3.2229    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1179    0.7741   -1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5556    0.4145    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340   -0.2875    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2739   -1.9539    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289    0.3293   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154    1.1396   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331   -1.1971   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419    0.4807   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9680    0.0939    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    0.8762    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456    0.0370   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392    0.5067   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694   -0.8302    1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062   -0.7099    2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351    0.9934   -2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8820    1.0843   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430    4.1775    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 21  3  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132274144

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.06
11 0.2
12 0.57
13 0.12
14 -0.2
15 -0.15
16 0.03
17 -0.15
18 0.08
19 -0.15
2 -0.23
20 -0.18
21 -0.18
22 -0.14
23 0.71
3 -0.57
32 0.37
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.18
4 -0.21
5 -0.21
6 -0.55
7 0.23
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 21 hydrophobe
1 3 acceptor
1 6 donor
6 13 15 16 17 18 19 rings
6 2 16 18 20 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
35

> <PUBCHEM_CONFORMER_ID>
07E257E000000001

> <PUBCHEM_MMFF94_ENERGY>
56.5967

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.474

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17530964713565433232
10638233 991 17704071815410069960
12236239 1 17346317072887218827
12516196 113 18333732407568545413
12838862 33 16588012525563061007
13288520 33 14117512143693930595
13533116 47 17489306339687293694
14251764 18 14273459184796392518
14598715 104 17749372768068871109
15183329 4 16056882437568327297
155225 6 17900265505666324460
16079462 125 18113894974990569212
17844677 252 18341619153377956708
18222031 100 14477242669862230682
18927931 339 14620788315478735325
20157964 124 18413107256549005382
20281389 69 14345798244709640911
21033648 29 17821731667389833802
21130935 74 17676766475095170563
21150785 3 17775000219358478501
21267235 1 16588321471134759459
21344244 78 13695858256642154710
21521721 280 18411983563495938186
220451 1 16200433559152369135
22224240 67 17967812764791817971
23035841 295 15841546354545670295
23081809 10 17132117913886960266
23198884 109 18341896256299415203
23402539 116 14261055564206301997
23522609 53 16844471404205555136
23559900 14 17531252789975404445
2916195 48 18113896087497868632
3004659 81 15140969431106213902
34797466 226 18342176644259146382
3545911 37 17023189288676096519
397830 11 18188781672286306418
4073 2 18410576231710218546
445580 126 18272643585597406944
465052 167 8502383239530928488
5104073 3 16371564779015662441
5364581 5 17387701736874047196
59755656 520 17846210039294267023

> <PUBCHEM_SHAPE_MULTIPOLES>
440.78
22.65
1.87
1.33
6.6
0.93
-0.03
11.75
-0.72
6.16
-0.07
-1.15
-0.15
2.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
932.532

> <PUBCHEM_SHAPE_VOLUME>
245

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
