69924484
  -OEChem-04242402543D

 62 65  0     0  0  0  0  0  0999 V2000
   -6.5826    2.8695    0.8640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2146   -1.0985   -0.6012 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338   -1.0219   -1.1001 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3704   -1.1590    0.3624 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    2.4404   -1.2552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   -1.8913   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514   -2.2572   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980   -2.0446   -1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644   -1.2444    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -2.8367   -1.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470   -2.0212    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1475   -1.3641    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163   -0.4933   -0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113   -0.5573    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540    0.6915   -1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3403    1.2264   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5213   -0.6376    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0496    0.5690    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4118    0.7989    0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5819   -1.1663   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5826    1.5464    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2264   -1.2903    1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2537    1.0844    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7528   -0.4188   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7532    0.9376    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981    3.7077   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6822    2.4238   -2.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4236   -0.7780    2.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9381    0.4109    1.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8143    3.5739    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528   -2.9049   -0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516   -2.9946   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9568   -2.5657   -2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918   -1.0593   -2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429   -0.2088    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -1.1993    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417   -3.8705   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007   -2.8805   -2.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989   -1.5000    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -2.9974    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6642   -1.3433   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9231   -0.3834   -1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7118   -1.1245    1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4038   -2.4313    0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    1.1910   -1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5026    1.2789    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5959   -2.2215   -0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -2.2233    2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6845    2.0105    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6637   -0.8938   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6968    1.4584   -0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    4.5499   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708    3.8600    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3115    3.7472   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843    3.3870   -2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151    2.2027   -3.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4637    1.6641   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9510   -1.3103    3.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8684    0.8117    2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6320    4.6116    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5878    3.1804    1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1399    3.5942   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 30  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 41  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 42  1  0  0  0  0
  4 13  2  0  0  0  0
  4 17  1  0  0  0  0
  5 16  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 31  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  2  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 20 24  2  0  0  0  0
 20 47  1  0  0  0  0
 21 25  2  0  0  0  0
 22 28  1  0  0  0  0
 22 48  1  0  0  0  0
 23 29  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  2  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69924484

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.36
12 0.41
13 0.41
14 -0.14
15 -0.15
16 0.1
17 0.31
19 -0.15
2 -0.9
20 -0.15
21 0.08
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.37
27 0.37
28 -0.15
29 -0.15
3 -0.87
30 0.28
4 -0.62
41 0.36
42 0.4
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.84
50 0.15
51 0.15
58 0.15
59 0.15
6 0.27
7 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 cation
1 2 donor
1 3 donor
1 5 cation
3 3 4 13 cation
6 14 19 20 21 24 25 rings
6 17 18 22 23 28 29 rings
6 4 13 15 16 17 18 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
042AF68400000001

> <PUBCHEM_MMFF94_ENERGY>
111.3565

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.778

> <PUBCHEM_SHAPE_FINGERPRINT>
10280341 67 18200303313675953681
10939801 23 18337112383912494692
11475781 23 16917068884417813206
117089 54 12686188732577669456
12107183 9 18187637020990495554
12342043 65 15286179698435433298
12975358 362 18053965969745973113
13167372 99 18408603656162070611
13673619 4 14924217206159039166
14123256 34 12107790692214532043
14294032 229 18059280024556772263
14347424 109 17749384893235579640
14420673 8 11097860684165062595
15183329 4 18340777013333886249
15238133 3 18271804687894279194
15352257 5 9727633904230280297
15392192 104 16081665489751277003
15419008 145 18187634761478982096
15475509 35 14852425711499472496
19053607 189 18272375230886013489
19302320 297 18335428958622260137
19304144 158 18130784522113887551
20058555 10 18411987949459718837
20715895 44 18342741801414333475
21136928 87 13286365362424731210
21585481 104 13614256849650616459
21647283 7 18259990400809634761
22033318 11 18188209797591693824
22122407 14 18262245520179125465
23522609 53 17823710839949278734
249057 25 18266723852598763910
2747138 104 13190336868089546447
2748736 6 18343018883267299749
2838139 119 18202274844923237055
312425 54 16950282948517445307
3663271 9 17894914091587567835
3918712 181 17988923370733788977
44249763 50 17203036478693464111
44555599 121 18334013917089623477
465052 167 12540700309822665362
5104073 3 17604149345217868298
5470011 282 12679460902515224953
57724786 102 18041841843734794734
6289498 60 18116158775619165193
636775 8 12035726462789723218
6697151 62 12324522129816283439
8863177 126 7925617887814459151

> <PUBCHEM_SHAPE_MULTIPOLES>
591.59
25.22
3.6
1.8
31.1
2.9
0.13
18.61
-9
1.61
1.04
-3.85
-0.04
-4.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1264.532

> <PUBCHEM_SHAPE_VOLUME>
326.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$