31238
  -OEChem-10091917143D

 51 51  0     0  0  0  0  0  0999 V2000
   -1.8743    0.0595    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2027   -0.5064   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862   -0.6088   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4290    0.1776    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417   -0.0183    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7562   -0.3374   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8310   -0.7094   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9425    0.4296    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583   -0.0939   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2677   -0.0596   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3805   -0.7732   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4893    0.6592    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6992   -0.2315   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8070    0.1949   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2915    0.8295   -0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982   -0.8035    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115    1.3302   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5181   -0.3027    1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1248    0.7641    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023   -0.0881    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449    1.1405    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462   -1.5814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   -0.3995   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739   -0.4801   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042   -1.6869   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3583    1.2576    0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4144    0.0372    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223   -0.1252    1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660    1.0554   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8573   -1.4069    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7572   -0.2293   -1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438   -0.6228   -1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201   -1.7787   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8284    1.5015    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9559    0.3040    1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688    0.9752   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2285   -0.1598    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2514    0.0781   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3693   -1.1369    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419   -1.8529   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330   -0.6765   -1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5214    0.5065    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3869    1.7383    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8257    0.3690   -1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9619   -0.8738   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6430    0.7407    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8206    1.2783   -1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8327   -1.6332    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9836    2.1612   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9954   -0.7429    2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0745    1.1542    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  5  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 48  1  0  0  0  0
 17 19  2  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31238

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
11 0.14
13 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
47 0.15
48 0.15
49 0.15
50 0.15
51 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 14 hydrophobe
6 13 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00007A0600000001

> <PUBCHEM_MMFF94_ENERGY>
14.0469

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 16056882438734320155
11638347 137 16732980908301566762
14123256 10 17346881143584290489
14202775 3 11674882178482625353
14216079 64 12829484840372209642
14251764 18 18413672404813688185
14251764 46 18342175566486014455
14344974 52 16200142235757372939
14428016 248 16487260976247924737
15510794 2 17846222154948719959
155225 1 18060136570676157360
16120349 18 18408322215418848669
1754911 235 15123506996081598297
1818759 1 10087637109682961429
20812841 46 17821728355938984868
21150785 3 14405186166260367614
21267235 1 10665228155259811927
21360442 33 15840727175675755876
21360442 67 14764350444663265044
21362267 2 17131251529000691297
21362267 313 18265613183088440755
21792934 111 16515684459347540509
22224240 67 18040154023907604410
232437 2 9439400230076383101
23521765 1 18413953880338849543
246663 6 7781515919262636503
249057 3 16486969622704111685
28498 318 13045940200810506178
33684 2 18410855455838475747
5283156 175 16225765207338731461
5758199 1 17632300064399157607
67123 10 16845853495286457871
8209 1 16487256569379460671

> <PUBCHEM_SHAPE_MULTIPOLES>
391.01
38.2
0.95
0.92
60.14
0.1
-0.08
8.92
-4.26
-1.23
0.06
-1.39
-0.02
-0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
748.555

> <PUBCHEM_SHAPE_VOLUME>
235.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$