72674999
  -OEChem-05062418123D

 64 68  0     1  0  0  0  0  0999 V2000
    5.7259    2.2260   -1.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917    0.5295    2.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090   -4.9319   -0.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0311   -2.1293   -0.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    3.2308   -0.2905 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0178    1.5495    0.9349 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520   -0.0937   -0.2605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9956    0.8167   -0.1214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6831   -1.2885   -1.4199 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882    1.3623    0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783    2.8109    0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547    0.4387    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561    0.9540    1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150    1.3343   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    2.3976   -0.3124 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2792    0.9480   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603    1.7056    2.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    2.0633   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655   -0.9897    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939   -1.2879   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3742    2.5874   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067    4.6562   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767   -2.0692    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826    0.9393    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9770   -2.5978   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7446   -3.3845    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -3.6428    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9349   -0.1889   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9920   -1.4634    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0105   -0.1355   -1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855   -5.1308   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915   -2.2158    1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4412    0.9997   -2.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537    3.5285    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110    2.8621    1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    1.1032    2.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -0.1138    1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    0.2908   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404    1.7575   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836    2.6832    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532    1.3247    3.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921    2.7763    2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691    3.1400   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0929    1.9370   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1258   -0.0053   -0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813    3.6237   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466    1.9724   -2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    5.0489   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    4.8563    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    5.2487   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -1.9008    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0220   -2.7325   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514   -4.2076    0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792    2.3328   -2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9876    1.6075   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0561   -6.2119   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406   -4.7287    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323   -4.7396   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5340   -2.0127    2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2783   -3.2939    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300   -1.9605    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3447    0.7669   -2.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6575    1.8737   -1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6544    1.2728   -2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 54  1  0  0  0  0
  2 24  2  0  0  0  0
  3 27  1  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 22  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 24  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  7 45  1  0  0  0  0
  8 24  1  0  0  0  0
  8 28  1  0  0  0  0
  8 55  1  0  0  0  0
  9 30  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 25  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  2  0  0  0  0
 23 51  1  0  0  0  0
 25 27  2  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72674999

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.68
10 0.18
11 0.27
12 -0.18
15 0.45
16 -0.33
17 0.3
18 0.3
2 -0.57
20 -0.15
21 0.28
22 0.27
23 -0.15
24 0.69
25 -0.15
26 -0.15
27 0.08
28 0.06
29 -0.04
3 -0.36
30 0.11
31 0.28
32 0.18
33 0.18
4 -0.02
45 0.27
5 -0.81
51 0.15
52 0.15
53 0.15
54 0.4
55 0.37
6 -0.66
7 0.03
8 -0.49
9 -0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 5 cation
1 7 cation
1 7 donor
1 8 donor
1 9 acceptor
5 4 9 28 29 30 rings
5 7 12 16 19 20 rings
6 19 20 23 25 26 27 rings
6 5 10 11 12 15 16 rings
6 6 10 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0454EEB700000001

> <PUBCHEM_MMFF94_ENERGY>
90.0348

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.221

> <PUBCHEM_SHAPE_FINGERPRINT>
10258939 38 16956206185360148033
10622 236 18201431420826181487
10693767 8 18201452337701678478
10928967 22 17703220845398093767
10940486 97 17690573987566516732
10974685 15 17240767341055426995
11069576 57 18342452629956799847
11103572 155 18339085991043415363
11135926 11 18338247049461732505
11136131 41 18333725841349975450
11719270 70 18338788039754096392
12107183 9 17982742866035332305
13540713 5 18128550274982644209
1361 2 18191588772638225837
13692114 37 18051965111637213634
13911987 19 18118423932327311228
15250474 111 18344146986407884811
15274700 147 15010949264660230053
15537594 2 18059293287953917239
15705408 1 18191327995846679372
15950262 2 15287353053446421348
16989378 47 18058185942131974118
17134984 74 18196644323450740215
17138139 8 17772744116151086767
19315092 285 17489575745373178811
19319366 153 18128528465154123340
20028762 73 18271528697437863934
20775530 9 18193562155602419059
21033650 10 16660918864888796117
21133410 171 16958126632674309923
21344244 246 18409451376039091366
23559900 14 18339347592609529729
23569914 152 17687717491044120781
24771293 8 18342459189384269042
312425 83 18114455666028953165
3504750 166 17183620993375981162
3882209 13 18046326566728269954
4015057 19 18335707109282916275
4098825 35 18335699452100324309
4280585 95 18048590422209284218
46194498 28 18040990731108267645
463206 1 18118978991839805683
484989 97 18120951756755709010
6058803 2 18128555776931059840
6669772 16 17556286603275604353
6695519 79 17836940262428151889
7970288 3 17981041921056922126

> <PUBCHEM_SHAPE_MULTIPOLES>
630.74
14.34
5.95
1.55
22.13
4.32
0.18
6.74
-7.89
-11.7
-0.63
1.82
-0.85
-0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
1367.244

> <PUBCHEM_SHAPE_VOLUME>
345.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$