69935561
  -OEChem-04242419493D

 34 35  0     1  0  0  0  0  0999 V2000
    1.9573    4.9699    0.4556 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220   -0.3022    1.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755   -2.4153    0.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   -3.2491   -1.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012    2.2009    0.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1555    2.1345   -0.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -1.2112    0.4417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4049   -0.0294    0.1072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487   -1.3208    0.3656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9994    0.8007   -0.2760 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -1.4629   -0.5056 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2742   -1.8739   -0.7376 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5562   -0.1736    0.2901 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6155   -1.4759    0.5791 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4561    1.0637   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616   -1.9582    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -0.1030    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997    3.4090   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075    0.9968   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926   -1.3650   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464   -1.2986   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531   -0.0376    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6904   -2.2564    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873    0.9949   -1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638    1.1687   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806   -2.0922    0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693   -3.4346   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9147   -3.0039    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516    3.3237   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132    3.5298   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1966    5.8795   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628    5.0426    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4169   -0.0974   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6306    1.5596   -0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69935561

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 -0.8
11 0.28
12 0.28
13 0.28
14 0.54
15 0.28
16 0.04
17 0.43
18 0.45
19 0.72
2 -0.56
26 0.4
27 0.4
28 0.15
3 -0.68
31 0.1
32 0.1
33 0.37
34 0.37
4 -0.68
5 -0.56
6 -0.57
7 0.31
8 -0.71
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
042B21C900000001

> <PUBCHEM_MMFF94_ENERGY>
54.8024

> <PUBCHEM_FEATURE_SELFOVERLAP>
63.66

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408044030629504315
10871710 139 16969988653724281772
11221954 11 18189339150367074281
116883 192 17764312734825266182
12173636 292 17546165667856554244
12788726 201 17829896434769854770
13134695 92 18336820893182280358
138480 1 18410856516901710852
14026960 21 18120381118214917299
14123255 52 17979355583852311276
14250199 8 18412263904943862047
14648413 74 18409171017004869378
14866123 147 16102474417448982355
17041 50 18338805494174107054
17134986 127 18196376033759669724
17980427 23 18124279883631384360
20233049 118 17970068829418272630
20567600 299 18341888588992325972
20621476 13 18409157810223689989
21524375 3 18050574246428481112
21860390 5 18270680853160117341
23402539 116 18052244107837954878
23559900 14 18411414008062085531
238 59 18049123861521432429
3060560 45 18201723916557293878
345986 75 16955040329610239250
3524813 1 17751918025933664581
5939293 188 18409442566565255976
621550 34 17975434708213165723
7364860 26 18411139134291853292
81228 2 17764883389923448010
9709674 26 18409451397181871607
9981440 41 17903912606423549096

> <PUBCHEM_SHAPE_MULTIPOLES>
345.59
6.91
5.05
0.86
6.18
4.38
0.01
4.83
0.34
-5.36
0.26
-0.18
-0.16
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
702.443

> <PUBCHEM_SHAPE_VOLUME>
203.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$