26762
  -OEChem-05092420423D

 36 37  0     1  0  0  0  0  0999 V2000
   -4.2026    0.7151    0.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330    0.0099   -0.2572 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.3333   -0.1047    0.2614 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3375    0.1832   -0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026   -0.2468    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061   -1.5020    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    0.1297   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459    1.3334   -0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4189   -0.1936    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902    1.2834    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664   -1.0721   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0620   -0.8942   -0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227    1.2341    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988   -1.1215   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4269    0.0316    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3811   -0.3810   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4156    0.5955    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998    0.6247    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    1.1802   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892   -0.5216   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780    0.4554    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189   -1.2597    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -1.6863    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286   -2.2879    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602   -1.6450    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    1.4425   -1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348    2.1415   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918    1.5211   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498    2.2242    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908   -1.9748   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6578   -1.6766   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2116    2.1316    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478   -2.0573   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644   -0.0069    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2036   -0.6848   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1850    1.2608    0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  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 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  2  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26762

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.28
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.01
2 -0.81
29 0.15
3 0.27
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 0.14
5 0.45
7 -0.14
8 0.27
9 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
5 1 9 12 16 17 rings
6 7 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000688A00000003

> <PUBCHEM_MMFF94_ENERGY>
39.5811

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18060418036239591099
10912923 1 17775852306568347403
11287383 113 17775284988564510074
11401426 45 18260266365147677191
117890 112 17775289339667236937
12107183 9 17338733560416908003
12236239 1 18273213097448264871
12403259 415 18113891650738928852
13167372 99 18130794399753016489
13167823 11 18202844352859449807
13533116 47 17531518790158613418
13675066 3 17822016448916440419
13862211 1 17894345583635001531
14123238 8 15267342920249974851
14251718 22 16917065585866917095
14528608 73 18131070471718526844
15048467 5 17632579344631482985
15788980 27 16081369674147465363
15848702 151 18272093772777507125
17349148 13 16950005824416035719
17834072 33 17846776334272310999
19141452 34 18409730694224970111
19489759 90 17561366167070681577
200 152 18272368668022569067
20645477 70 18272654507061060470
220451 1 18201446886470528159
22854114 59 18408605859559362648
23402539 116 18413103965918274069
23536379 177 18059858346314157571
23557571 272 16588301623220759151
23559900 14 18113626724487110396
26918003 58 18259987088962094152
300161 21 18131628980691510351
34797466 226 16486700271950994945
351380 180 18410855473245386752
4072396 5 17095510799494923906
42630746 31 18411418389140035774
42788 4 18202283606276576303
465052 167 14201402672826349480
5104073 3 18411984692993177363
5374978 207 18260827107656940792
542803 24 17632860823544315177
59755656 215 17822007558772481370
69090 78 18411698807454480438
7495541 125 16988837319434332978
9971528 1 18259988180121443780

> <PUBCHEM_SHAPE_MULTIPOLES>
339
13.57
1.3
0.93
3.64
0
0.01
0.46
-0.44
-0.82
-0.02
0.31
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
710.33

> <PUBCHEM_SHAPE_VOLUME>
194.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$