69287670
  -OEChem-04252422463D

 44 45  0     0  0  0  0  0  0999 V2000
   -3.9431    1.1428    0.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302    1.8046   -0.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0107   -0.6748   -0.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180   -1.6674    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397   -0.8968    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834   -0.7484   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023   -2.6857   -1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650   -2.5932    1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531   -0.0603   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589    0.1920    0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1358   -1.0453    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9972   -0.8280   -1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626    0.6275   -0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481    1.0523    0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451   -0.3574    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586    0.4790    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864    0.0324   -1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3619    0.9725   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3899    1.5179   -1.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287    2.0520    1.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0457    0.4365   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2958    1.2478    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794   -3.3146   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617   -3.3584   -1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6451   -2.1843   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743   -3.3440    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094   -3.1413    1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -2.0310    2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348    0.0613   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266    0.2628    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -1.6776    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281   -1.5399   -2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600   -0.4765    2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125   -0.0403   -2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713    1.7061   -2.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133    2.4926   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128    1.0585   -2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213    1.8804    2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7837    3.0680    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1018    1.9919    2.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8743    1.6031   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4631    1.4505    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1496    0.6841   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2087    2.1809   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  2 41  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  2  0  0  0  0
 11 31  1  0  0  0  0
 12 17  2  0  0  0  0
 12 32  1  0  0  0  0
 13 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69287670

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 -0.14
14 -0.14
15 -0.15
16 0.08
17 -0.15
18 0.08
19 0.14
2 -0.53
20 0.14
21 0.66
22 0.06
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 0.29
41 0.45
5 -0.14
6 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 donor
1 3 acceptor
3 4 7 8 hydrophobe
6 5 9 11 13 15 16 rings
6 6 10 12 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
04213EF600000001

> <PUBCHEM_MMFF94_ENERGY>
77.3553

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18408892841048241308
10366900 7 18261399931349746609
10498660 4 18342177786462055712
10906281 52 17604448335535117173
12236239 1 16415483722561057560
12403259 415 17895189939966723031
12633257 1 17240201062064253873
12730499 353 18343030981684023755
12788726 201 15939820866206615354
12892183 10 15140947449067694020
12969540 114 18411972568585109639
13009979 54 16197631857612445790
13134695 92 17761747604336470450
13140716 1 17459766997565300181
13533116 47 13406794410993766697
13955234 65 18199188399562146283
14211702 104 9870591306863495845
14341114 176 15864066568627204232
14341114 328 15936699245774635532
14366163 111 17775564234558708785
14528608 73 18201998824628773941
14787075 74 18333730234726491565
15342168 16 18341891947730273220
15527383 91 12324239477627350814
15885798 251 8790889583572468679
17349148 13 16153430524076766631
17980427 23 16878515655856828615
1813 80 16840804348623909470
18186145 218 18201715159218657900
19141452 34 8574421011762126217
19862831 5 16630522942646601922
20397935 70 12612757895497271849
21033648 29 18338515361002257368
21524375 3 18410292519266335258
21618674 25 18186524289104846003
221357 26 17846505794472798760
22149856 69 17169857500572382281
22854114 59 18260831488180541933
23557571 272 18042145257167641491
23559900 14 17241342264960983130
25 1 18201725055002772766
2637199 183 17704075088069277382
3004659 81 13973691615907325732
3060560 45 17989208110096192374
3082319 5 15841557383689117072
314173 41 11527943465482418830
34797466 226 17775287158288067653
350125 39 17823698568747970626
4072396 5 15936407811058526025
427121 178 18260828198573274834
463206 1 11023827249598344964
474 4 18410296933996680900
495365 180 18335416820669817338
5104073 3 17604995793784406961
5374978 207 16443067179531276917
53794403 172 18123188171412140280
59755656 520 18408600392277517942
621550 34 18261673654300774455
633830 44 17846492634323362029
6442390 28 18410575123455584318
6913067 236 17822275912697442823
7097593 13 15574980759565150056
7808743 9 18042974366497460468
81228 2 17832706056145614458
8988823 20 13695875847826073455

> <PUBCHEM_SHAPE_MULTIPOLES>
435.14
11.29
2.24
1.58
8.7
0.89
0.03
-7.53
-0.53
-1.68
0.23
-0.67
-0.15
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
926.824

> <PUBCHEM_SHAPE_VOLUME>
243.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$