26888668
  -OEChem-04242414343D

 63 67  0     1  0  0  0  0  0999 V2000
   -4.7343    0.3266    1.6124 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1478    0.2399    1.9077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7410    0.0109    2.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729   -0.9096   -1.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343   -4.6470    1.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609   -1.6641    0.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3940    1.8760    0.9628 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094   -2.8316   -0.3900 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812   -3.1069    1.1869 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5316    1.6222    0.1386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009   -2.4825   -1.3676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477    2.1684    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2368    2.2773   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7594    3.6628    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0803    3.7730   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    4.1506   -0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160   -1.9243    0.4877 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9731   -0.7110    1.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4148   -0.6770    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968    0.4031    0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189   -1.7981   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012    1.5808    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005   -3.6431    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342   -1.1840   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -3.0332   -1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4429   -0.9621   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4099    2.3282   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1710    0.4574    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818   -1.9758   -1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491   -2.3061   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905   -1.7543   -1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    2.0841   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -2.2610   -2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    3.5589   -0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798    3.3137   -0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0043    4.0380   -1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598    1.8848    1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761    1.6093   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9334    1.7333   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2913    2.0668    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039    3.8763    0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334    4.2166    1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4774    4.3331    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6683    4.0646   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2536    3.7067   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235    5.2374   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674   -2.1573   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4289   -0.9846    2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654   -0.3476    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   -3.5316    1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737   -0.9295    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -2.6445   -2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075   -4.1027   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4475   -0.5775   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9254   -0.2272    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4831    1.9213   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234    1.5343    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -3.0503   -2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9909   -1.9759   -2.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276   -2.8765   -2.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681    4.1235   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    3.7067   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787    4.9909   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  4 21  2  0  0  0  0
  5 23  2  0  0  0  0
  6 30  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  8 25  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  0  0  0  0
  9 50  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 56  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 58  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 24  1  0  0  0  0
 19 26  2  0  0  0  0
 20 22  1  0  0  0  0
 20 28  2  0  0  0  0
 22 27  1  0  0  0  0
 22 32  2  0  0  0  0
 24 29  2  0  0  0  0
 24 51  1  0  0  0  0
 25 30  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 31  1  0  0  0  0
 26 54  1  0  0  0  0
 27 34  2  0  0  0  0
 28 55  1  0  0  0  0
 29 33  1  0  0  0  0
 31 33  2  0  0  0  0
 31 59  1  0  0  0  0
 32 35  1  0  0  0  0
 32 57  1  0  0  0  0
 33 60  1  0  0  0  0
 34 36  1  0  0  0  0
 34 61  1  0  0  0  0
 35 36  2  0  0  0  0
 35 62  1  0  0  0  0
 36 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26888668

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 1.45
10 0.03
11 -0.55
12 0.36
13 0.36
17 0.36
18 0.18
19 -0.01
2 -0.65
20 -0.18
21 0.57
23 0.69
24 -0.15
25 0.36
26 -0.15
27 -0.15
28 -0.3
29 0.12
3 -0.65
30 0.57
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
4 -0.57
5 -0.57
50 0.37
51 0.15
54 0.15
55 0.15
56 0.27
57 0.15
58 0.37
59 0.15
6 -0.57
60 0.15
61 0.15
62 0.15
63 0.15
7 -0.85
8 -0.42
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 cation
1 10 donor
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 donor
5 10 20 22 27 28 rings
5 8 9 17 21 23 rings
6 19 24 26 29 31 33 rings
6 22 27 32 34 35 36 rings
6 7 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
8

> <PUBCHEM_CONFORMER_ID>
019A49DC00000001

> <PUBCHEM_MMFF94_ENERGY>
60.8412

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.159

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 2 18341623649713467168
10670039 82 18131068294317846162
11101153 10 18411131455481107039
11434127 23 17387425738012391960
13627167 48 18270695219767518212
14784336 7 17620742221442972807
14790565 3 18337673135010575284
14849402 71 18335421249630717554
15001296 14 18195245739969862768
15250474 111 18411693313774798365
15320291 9 17764307241225166456
15347590 135 18044663229179979443
15406563 185 17844258538877236372
15513586 35 18341904030184992283
16112460 7 18263920111513078140
17627616 140 18411984676003328389
22122407 14 18333730221319356971
23559900 14 16916225434055829183
245318 6 18042693990636323580
338550 245 18410577292793727596
373842 8 18265331716396248257
437795 96 18044932376967411149
50080093 196 18408603660330366336
6036956 94 18263927799225262389
6371009 1 18266443473138945204
6608658 132 17985817370765355135

> <PUBCHEM_SHAPE_MULTIPOLES>
690.46
16.68
6.49
1.66
1.65
1.9
0.28
10.59
1.52
1.7
-1.34
-1.81
-0.61
-3.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1487.929

> <PUBCHEM_SHAPE_VOLUME>
380.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$