1565031
  -OEChem-04252404183D

 51 54  0     0  0  0  0  0  0999 V2000
   -5.2832    0.6447    0.4678 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6304   -0.2590   -0.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228   -1.0764   -0.3103 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8451   -0.1260    0.8464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155   -0.5688    0.3668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062    1.2104   -0.2805 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371   -0.8687   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5018   -0.6144    1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6413   -0.4257   -1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -1.6276    0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9916   -0.9118    1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1242   -0.7322   -1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549   -1.5061    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051    0.3369    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6090    1.7037    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024    2.0992   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -0.0750   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4329    2.6417    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171    3.4489   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881   -1.0206   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902    3.9841    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863    4.3879   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0069   -0.6230    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237   -2.3477   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0501   -1.5426    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4669   -3.2673   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7799   -2.8648   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884   -2.0901   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007   -1.2522   -1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521    0.2096   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516   -1.1730    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2971    0.4575    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    0.6502   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2255   -0.8352   -2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515   -2.6883    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903   -1.2411    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4470   -0.5327    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1910   -1.9891    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3257   -1.8059   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6756   -0.2219   -2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847   -1.9433   -0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244   -2.0830    1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861    0.4652    1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    2.3606    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072    3.7906   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926    4.7116    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841    5.4338   -0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126   -2.6920   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0724   -1.2289    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2572   -4.2962   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5922   -3.5806   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 28  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 43  1  0  0  0  0
  5 14  2  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  2  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
1565031

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
129
126
62
144
94
52
142
66
75
29
70
121
49
79
135
35
53
158
11
139
124
120
33
159
110
64
119
67
101
80
154
58
89
74
102
10
140
152
71
1
145
51
63
78
127
21
137
113
28
155
65
138
118
132
151
98
123
92
103
128
47
59
107
112
148
105
15
136
149
73
77
115
143
43
22
76
87
83
91
111
134
60
150
114
116
147
156
82
133
96
6
2
61
45
68
117
81
95
108
41
153
122
86
57
31
157
106
27
146
131
42
34
141
100
109
32
38
130
48
4
85
55
13
39
30
36
23
99
69
93
8
56
14
97
88
12
7
54
90
26
44
25
9
20
16
24
17
40
72
125
46
19
18
50
37
84
104
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.19
11 0.28
12 0.28
13 0.37
14 0.41
16 0.31
17 0.62
18 -0.15
19 -0.15
2 -0.56
21 -0.15
22 -0.15
23 0.19
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.45
3 -0.96
4 -0.87
43 0.4
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.62
50 0.15
51 0.15
6 -0.62
7 0.5
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
3 4 5 14 cation
3 5 6 17 cation
6 15 16 18 19 21 22 rings
6 2 3 8 9 11 12 rings
6 20 23 24 25 26 27 rings
6 5 6 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
0017E16700000003

> <PUBCHEM_MMFF94_ENERGY>
81.2169

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.913

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18337950198971476923
10595046 47 18261674779988692946
10670039 82 18262809454676823110
10693767 8 18126281089315229687
10940486 97 18270678783492327807
11056379 131 18339365141334230718
11524674 6 16487253278955192591
12107183 9 18341621413205812715
12166972 35 17749108920106772492
12553582 1 18337376206805331019
12788726 201 18261106318821890235
13631057 29 18410290294377843266
13673619 4 17988924500209466938
14068700 675 18334016112018547780
14117953 113 18342730845865742359
14347332 77 18407758127789548348
14394314 77 18409168788354400491
14415361 349 17846770832826277975
14767858 380 18040435512212347994
14790565 3 17403739943547862425
15419008 47 18059851775557670280
15461852 350 18410860937535881902
15705408 1 18047178941621281181
16087824 20 18265330613550021981
16994733 274 15068612761151572975
17686467 74 18340763849765182264
18336668 15 18040999557149763071
18608769 82 18341608218660207656
19427546 20 18261673662690677621
20567600 254 8790893960492251107
21049683 271 18114468976000338405
21267235 1 18338519746454231043
21304303 172 18202568359263283313
2132832 1 18113908169257106612
21344244 246 18047755089534610820
21403212 168 11095893626769708015
21796203 349 18046377307687916771
23559900 14 18195798799251391691
249057 25 17822013065595222762
249057 3 18411980278790039671
255183 451 18196931296028099799
283562 15 18262519191084188690
335352 9 18410287000987091127
4017518 198 17259623072319683784
4280585 95 18410851101016243079
4409770 3 18117828916411334325
46194498 28 18060702797921525948
497634 4 17845943931066397866
5969126 39 18411694383326520012
6058803 2 17753322072512962698
6700243 42 18057911077315367956
6898599 12 18117557319026214676
7237137 82 18187362082368109133
9555976 147 17978491063450307786

> <PUBCHEM_SHAPE_MULTIPOLES>
522.58
17.39
4.52
0.97
26.34
5.56
-0.11
-16.04
-2.4
-5.76
-0.63
1.45
-0.25
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1128.216

> <PUBCHEM_SHAPE_VOLUME>
286.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$